diff --git a/MANIFEST.in b/MANIFEST.in
index 7f087617a77f994a68683dd3f5e4cfd6a12de109..9b689902179a8b9c9b613dfa0666f9797ab5c8e7 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -22,6 +22,7 @@ include dependencies/parsers/electronic/README.md
recursive-include dependencies/parsers/electronic/electronicparsers *.py metadata.yaml
include dependencies/parsers/nexus/README.md
recursive-include dependencies/parsers/nexus/nexusutils *.py
+include dependencies/parsers/nexus/nexusutils/dataconverter/readers/hall/enum_map.json
recursive-include dependencies/parsers/nexus/nexusutils/definitions *.xml *.xsd
include dependencies/parsers/workflow/README.md
recursive-include dependencies/parsers/workflow/workflowparsers *.py metadata.yaml
diff --git a/gui/src/metainfo.json b/gui/src/metainfo.json
index 7c3cf845c94b43922d63e539e67a3f6b78b68c0c..b19e82a993dd58fea95d0ffecd0206e168a1ff2d 100644
--- a/gui/src/metainfo.json
+++ b/gui/src/metainfo.json
@@ -103,8 +103,8 @@
"name": "Scf",
"description": "Section containing the parameters related to self consistency.",
"extending_sections": [
- "/packages/31/section_definitions/7",
- "/packages/49/section_definitions/2"
+ "/packages/32/section_definitions/7",
+ "/packages/50/section_definitions/2"
],
"quantities": [
{
@@ -170,7 +170,7 @@
"name": "HubbardKanamoriModel",
"description": "Setup of the local Hubbard model.",
"extending_sections": [
- "/packages/40/section_definitions/26"
+ "/packages/41/section_definitions/26"
],
"quantities": [
{
@@ -329,17 +329,17 @@
"name": "AtomParameters",
"description": "Contains method-related information about a kind of atom identified by label. This allows the assignment of an atom-centered basis set or pseudopotential for different\natoms belonging to the same kind.",
"extending_sections": [
- "/packages/31/section_definitions/6",
- "/packages/40/section_definitions/25",
- "/packages/48/section_definitions/65",
- "/packages/51/section_definitions/11",
- "/packages/17/section_definitions/8",
- "/packages/22/section_definitions/8",
- "/packages/23/section_definitions/6",
- "/packages/24/section_definitions/5",
- "/packages/26/section_definitions/7",
- "/packages/71/section_definitions/6",
- "/packages/70/section_definitions/3"
+ "/packages/32/section_definitions/6",
+ "/packages/41/section_definitions/25",
+ "/packages/49/section_definitions/65",
+ "/packages/52/section_definitions/11",
+ "/packages/18/section_definitions/8",
+ "/packages/23/section_definitions/8",
+ "/packages/24/section_definitions/6",
+ "/packages/25/section_definitions/5",
+ "/packages/27/section_definitions/7",
+ "/packages/74/section_definitions/6",
+ "/packages/73/section_definitions/3"
],
"quantities": [
{
@@ -611,8 +611,8 @@
"name": "BasisSetAtomCentered",
"description": "This section describes the atom-centered basis set. The main contained information is a short, non unique but human-interpretable, name for identifying the basis set\n(short_name), a longer unique name, the atomic number of the atomic species the\nbasis set is meant for.",
"extending_sections": [
- "/packages/15/section_definitions/4",
- "/packages/49/section_definitions/3"
+ "/packages/16/section_definitions/4",
+ "/packages/50/section_definitions/3"
],
"quantities": [
{
@@ -670,8 +670,8 @@
"name": "BasisSetCellDependent",
"description": "Section describing a cell-dependent (atom-independent) basis set, e.g. plane waves. The contained information is the type of basis set (in basis_set_cell_dependent_kind),\nits parameters (e.g., for plane waves in basis_set_planewave_cutoff), and a name that\nidentifies the actually used basis set (a string combining the type and the\nparameter(s), stored in name).",
"extending_sections": [
- "/packages/32/section_definitions/48",
- "/packages/48/section_definitions/57"
+ "/packages/33/section_definitions/48",
+ "/packages/49/section_definitions/57"
],
"quantities": [
{
@@ -733,7 +733,7 @@
"name": "BasisSet",
"description": "This section contains all basis sets used to represent the wavefunction or electron density.",
"extending_sections": [
- "/packages/31/section_definitions/5"
+ "/packages/32/section_definitions/5"
],
"quantities": [
{
@@ -805,10 +805,10 @@
"name": "Interaction",
"description": "Section containing the parameters of a contribution to a force field model.",
"extending_sections": [
- "/packages/22/section_definitions/6",
- "/packages/23/section_definitions/7",
- "/packages/25/section_definitions/2",
- "/packages/26/section_definitions/8"
+ "/packages/23/section_definitions/6",
+ "/packages/24/section_definitions/7",
+ "/packages/26/section_definitions/2",
+ "/packages/27/section_definitions/8"
],
"quantities": [
{
@@ -919,7 +919,7 @@
"name": "Model",
"description": "Section containing the parameters of a force field model. If specified, the parameters corresponding to the individual contributions to the model are given in contributions.\nOtherwise, the parameters can also be found in a reference to the published model.",
"extending_sections": [
- "/packages/22/section_definitions/7"
+ "/packages/23/section_definitions/7"
],
"quantities": [
{
@@ -965,7 +965,7 @@
"name": "Functional",
"description": "Section containing the parameters of an exchange or correlation functional.",
"extending_sections": [
- "/packages/51/section_definitions/13"
+ "/packages/52/section_definitions/13"
],
"quantities": [
{
@@ -1015,7 +1015,7 @@
"/packages/0/section_definitions/10"
],
"extending_sections": [
- "/packages/41/section_definitions/7"
+ "/packages/42/section_definitions/7"
],
"sub_sections": [
{
@@ -1059,7 +1059,7 @@
"name": "DFT",
"description": "Section containing the various parameters that define a DFT calculation. These include settings for the exchange correlation functionals, LDA+U, etc.",
"extending_sections": [
- "/packages/49/section_definitions/5"
+ "/packages/50/section_definitions/5"
],
"quantities": [
{
@@ -1327,7 +1327,7 @@
"name": "GW",
"description": "Section containing the various parameters that define a GW calculation.",
"extending_sections": [
- "/packages/39/section_definitions/9"
+ "/packages/40/section_definitions/9"
],
"quantities": [
{
@@ -1995,47 +1995,47 @@
"name": "Method",
"description": "Section containing the various parameters that define the theory and the approximations (convergence, thresholds, etc.) behind the calculation.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"extending_sections": [
- "/packages/29/section_definitions/4",
- "/packages/31/section_definitions/4",
- "/packages/32/section_definitions/50",
- "/packages/34/section_definitions/26",
- "/packages/36/section_definitions/20",
- "/packages/15/section_definitions/3",
- "/packages/37/section_definitions/2",
- "/packages/38/section_definitions/5",
- "/packages/39/section_definitions/15",
- "/packages/40/section_definitions/22",
- "/packages/41/section_definitions/6",
- "/packages/42/section_definitions/29",
- "/packages/43/section_definitions/2",
- "/packages/44/section_definitions/1",
- "/packages/45/section_definitions/8",
- "/packages/48/section_definitions/60",
- "/packages/49/section_definitions/4",
- "/packages/50/section_definitions/7",
- "/packages/51/section_definitions/10",
- "/packages/53/section_definitions/2",
+ "/packages/30/section_definitions/4",
+ "/packages/32/section_definitions/4",
+ "/packages/33/section_definitions/50",
+ "/packages/35/section_definitions/26",
+ "/packages/37/section_definitions/20",
+ "/packages/16/section_definitions/3",
+ "/packages/38/section_definitions/2",
+ "/packages/39/section_definitions/5",
+ "/packages/40/section_definitions/15",
+ "/packages/41/section_definitions/22",
+ "/packages/42/section_definitions/6",
+ "/packages/43/section_definitions/29",
+ "/packages/44/section_definitions/2",
+ "/packages/45/section_definitions/1",
+ "/packages/46/section_definitions/8",
+ "/packages/49/section_definitions/60",
+ "/packages/50/section_definitions/4",
+ "/packages/51/section_definitions/7",
+ "/packages/52/section_definitions/10",
+ "/packages/54/section_definitions/2",
+ "/packages/56/section_definitions/6",
+ "/packages/57/section_definitions/15",
+ "/packages/18/section_definitions/5",
"/packages/55/section_definitions/6",
- "/packages/56/section_definitions/15",
- "/packages/17/section_definitions/5",
- "/packages/54/section_definitions/6",
- "/packages/52/section_definitions/5",
- "/packages/22/section_definitions/0",
- "/packages/24/section_definitions/4",
- "/packages/27/section_definitions/0",
- "/packages/27/section_definitions/1",
- "/packages/64/section_definitions/1",
- "/packages/66/section_definitions/2",
- "/packages/67/section_definitions/11",
- "/packages/19/section_definitions/1",
- "/packages/65/section_definitions/7",
- "/packages/69/section_definitions/0",
- "/packages/68/section_definitions/2",
- "/packages/71/section_definitions/1",
- "/packages/70/section_definitions/2"
+ "/packages/53/section_definitions/5",
+ "/packages/23/section_definitions/0",
+ "/packages/25/section_definitions/4",
+ "/packages/28/section_definitions/0",
+ "/packages/28/section_definitions/1",
+ "/packages/67/section_definitions/1",
+ "/packages/69/section_definitions/2",
+ "/packages/70/section_definitions/11",
+ "/packages/20/section_definitions/1",
+ "/packages/68/section_definitions/7",
+ "/packages/72/section_definitions/0",
+ "/packages/71/section_definitions/2",
+ "/packages/74/section_definitions/1",
+ "/packages/73/section_definitions/2"
],
"quantities": [
{
@@ -2057,7 +2057,7 @@
"name": "starting_method_ref",
"description": "Links the current section method to a section method containing the starting\nparameters.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -2072,7 +2072,7 @@
"name": "core_method_ref",
"description": "Links the current section method to a section method containing the core settings.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -2099,7 +2099,7 @@
"name": "methods_ref",
"description": "Links the section method to other method sections. For instance, one calculation\nis a perturbation performed using a self-consistent field (SCF) calculation as\nstarting point, or a simulated system is partitioned in regions with different but\nconnected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT\nembedded into a region treated via orbital-free DFT).",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -2563,7 +2563,7 @@
"name": "Symmetry",
"description": "Section containing information about the symmetry properties of the atomic system.",
"extending_sections": [
- "/packages/17/section_definitions/7"
+ "/packages/18/section_definitions/7"
],
"quantities": [
{
@@ -2868,8 +2868,8 @@
"name": "Constraint",
"description": "Section describing a constraint between arbitrary atoms.",
"extending_sections": [
- "/packages/23/section_definitions/9",
- "/packages/25/section_definitions/6"
+ "/packages/24/section_definitions/9",
+ "/packages/26/section_definitions/6"
],
"quantities": [
{
@@ -2943,38 +2943,38 @@
"name": "System",
"description": "Contains parameters describing a system of atomic configuration. These inclue the compound name, atomic positions, lattice vectors, contraints on the atoms, etc.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"extending_sections": [
- "/packages/29/section_definitions/5",
- "/packages/32/section_definitions/47",
- "/packages/36/section_definitions/21",
- "/packages/15/section_definitions/0",
- "/packages/37/section_definitions/5",
- "/packages/39/section_definitions/11",
- "/packages/40/section_definitions/24",
- "/packages/41/section_definitions/4",
- "/packages/42/section_definitions/24",
- "/packages/45/section_definitions/11",
- "/packages/48/section_definitions/56",
- "/packages/49/section_definitions/1",
- "/packages/50/section_definitions/6",
- "/packages/51/section_definitions/12",
- "/packages/53/section_definitions/8",
- "/packages/55/section_definitions/5",
- "/packages/17/section_definitions/6",
- "/packages/23/section_definitions/4",
- "/packages/24/section_definitions/2",
- "/packages/25/section_definitions/0",
- "/packages/26/section_definitions/4",
- "/packages/64/section_definitions/2",
- "/packages/66/section_definitions/3",
- "/packages/65/section_definitions/5",
- "/packages/69/section_definitions/1",
- "/packages/68/section_definitions/1",
- "/packages/71/section_definitions/2",
- "/packages/70/section_definitions/1",
- "/packages/28/section_definitions/1"
+ "/packages/30/section_definitions/5",
+ "/packages/33/section_definitions/47",
+ "/packages/37/section_definitions/21",
+ "/packages/16/section_definitions/0",
+ "/packages/38/section_definitions/5",
+ "/packages/40/section_definitions/11",
+ "/packages/41/section_definitions/24",
+ "/packages/42/section_definitions/4",
+ "/packages/43/section_definitions/24",
+ "/packages/46/section_definitions/11",
+ "/packages/49/section_definitions/56",
+ "/packages/50/section_definitions/1",
+ "/packages/51/section_definitions/6",
+ "/packages/52/section_definitions/12",
+ "/packages/54/section_definitions/8",
+ "/packages/56/section_definitions/5",
+ "/packages/18/section_definitions/6",
+ "/packages/24/section_definitions/4",
+ "/packages/25/section_definitions/2",
+ "/packages/26/section_definitions/0",
+ "/packages/27/section_definitions/4",
+ "/packages/67/section_definitions/2",
+ "/packages/69/section_definitions/3",
+ "/packages/68/section_definitions/5",
+ "/packages/72/section_definitions/1",
+ "/packages/71/section_definitions/1",
+ "/packages/74/section_definitions/2",
+ "/packages/73/section_definitions/1",
+ "/packages/29/section_definitions/1"
],
"quantities": [
{
@@ -3044,7 +3044,7 @@
"name": "sub_system_ref",
"description": "Links the current section system to a sub system.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -3059,7 +3059,7 @@
"name": "systems_ref",
"description": "Links the current section system to other section systems. Such a link is\nnecessary for example between the supercell and the reference unit cell in a phonon\ncalculation. The relationship should be described by kind and the referred section\nsystem is given by value. An external url can also be provided in place of value.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -3125,7 +3125,7 @@
"m_parent_sub_section": "sub_sections",
"name": "atoms",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/1"
},
@@ -3151,7 +3151,7 @@
"m_parent_sub_section": "sub_sections",
"name": "prototype",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/3",
"repeats": true
@@ -3162,7 +3162,7 @@
"m_parent_sub_section": "sub_sections",
"name": "springer_material",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/4",
"repeats": true
@@ -3173,7 +3173,7 @@
"m_parent_sub_section": "sub_sections",
"name": "symmetry",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/2",
"repeats": true
@@ -3508,14 +3508,14 @@
"name": "Energy",
"description": "Section containing all energy types and contributions.",
"extending_sections": [
- "/packages/31/section_definitions/1",
- "/packages/37/section_definitions/7",
- "/packages/38/section_definitions/6",
- "/packages/48/section_definitions/59",
- "/packages/50/section_definitions/10",
- "/packages/22/section_definitions/1",
- "/packages/24/section_definitions/6",
- "/packages/27/section_definitions/2"
+ "/packages/32/section_definitions/1",
+ "/packages/38/section_definitions/7",
+ "/packages/39/section_definitions/6",
+ "/packages/49/section_definitions/59",
+ "/packages/51/section_definitions/10",
+ "/packages/23/section_definitions/1",
+ "/packages/25/section_definitions/6",
+ "/packages/28/section_definitions/2"
],
"quantities": [
{
@@ -3639,7 +3639,7 @@
"name": "total",
"description": "Contains the value and information regarding the total energy of the system.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/2/section_definitions/4"
},
@@ -3898,8 +3898,8 @@
"name": "Forces",
"description": "Section containing all forces types and contributions.",
"extending_sections": [
- "/packages/31/section_definitions/2",
- "/packages/22/section_definitions/2"
+ "/packages/32/section_definitions/2",
+ "/packages/23/section_definitions/2"
],
"sub_sections": [
{
@@ -4085,7 +4085,7 @@
"/packages/2/section_definitions/0"
],
"extending_sections": [
- "/packages/38/section_definitions/7"
+ "/packages/39/section_definitions/7"
],
"quantities": [
{
@@ -4283,12 +4283,12 @@
"name": "BandEnergies",
"description": "This section describes the eigenvalue spectrum for a set of kpoints given by band_energies_kpoints.",
"extending_sections": [
- "/packages/31/section_definitions/0",
- "/packages/37/section_definitions/4",
- "/packages/42/section_definitions/28",
- "/packages/51/section_definitions/15",
- "/packages/53/section_definitions/4",
- "/packages/17/section_definitions/10"
+ "/packages/32/section_definitions/0",
+ "/packages/38/section_definitions/4",
+ "/packages/43/section_definitions/28",
+ "/packages/52/section_definitions/15",
+ "/packages/54/section_definitions/4",
+ "/packages/18/section_definitions/10"
],
"quantities": [
{
@@ -4585,9 +4585,9 @@
"name": "BandStructure",
"description": "This section stores information on a band structure evaluation along one-dimensional pathways in the $k$ or $q$ (reciprocal) space given in section_band_segment.\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations,\ncan be found in the eigenvalues section.",
"extending_sections": [
- "/packages/32/section_definitions/53",
- "/packages/40/section_definitions/21",
- "/packages/48/section_definitions/63"
+ "/packages/33/section_definitions/53",
+ "/packages/41/section_definitions/21",
+ "/packages/49/section_definitions/63"
],
"quantities": [
{
@@ -4732,7 +4732,7 @@
"/packages/2/section_definitions/1"
],
"extending_sections": [
- "/packages/40/section_definitions/20"
+ "/packages/41/section_definitions/20"
],
"quantities": [
{
@@ -4939,7 +4939,7 @@
"/packages/2/section_definitions/0"
],
"extending_sections": [
- "/packages/27/section_definitions/3"
+ "/packages/28/section_definitions/3"
],
"quantities": [
{
@@ -5721,8 +5721,8 @@
"name": "VibrationalFrequencies",
"description": "Section containing results related to vibrational frequencies.",
"extending_sections": [
- "/packages/37/section_definitions/9",
- "/packages/26/section_definitions/11"
+ "/packages/38/section_definitions/9",
+ "/packages/27/section_definitions/11"
],
"quantities": [
{
@@ -5824,10 +5824,10 @@
"name": "BaseCalculation",
"description": "Contains computed properties of a configuration as defined by the corresponding section system and with the simulation method defined by section method. The\nreferences to the system and method sections are given by system_ref and method_ref,\nrespectively.\n\nProperties derived from a group of configurations are not included in this section but\ncan be accessed in section workflow.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"extending_sections": [
- "/packages/41/section_definitions/8"
+ "/packages/42/section_definitions/8"
],
"quantities": [
{
@@ -5837,7 +5837,7 @@
"name": "system_ref",
"description": "Links the calculation to a section system.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5852,7 +5852,7 @@
"name": "method_ref",
"description": "Links the calculation to a section method.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5867,7 +5867,7 @@
"name": "starting_calculation_ref",
"description": "Links the current section calculation to the starting calculation.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5894,7 +5894,7 @@
"name": "calculations_ref",
"description": "Links the current section calculation to other section calculations. Such a link\nis necessary for example if the referenced calculation is a self-consistent\ncalculation that serves as a starting point or a calculation is part of a domain\ndecomposed simulation that needs to be connected.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -6061,7 +6061,7 @@
"m_parent_sub_section": "sub_sections",
"name": "energy",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/2/section_definitions/5"
},
@@ -6211,19 +6211,19 @@
"/packages/2/section_definitions/32"
],
"extending_sections": [
- "/packages/15/section_definitions/1",
- "/packages/37/section_definitions/3",
- "/packages/39/section_definitions/14",
- "/packages/40/section_definitions/19",
- "/packages/41/section_definitions/5",
- "/packages/42/section_definitions/27",
- "/packages/48/section_definitions/64",
- "/packages/51/section_definitions/14",
- "/packages/53/section_definitions/3",
- "/packages/55/section_definitions/4",
- "/packages/17/section_definitions/9",
- "/packages/54/section_definitions/7",
- "/packages/52/section_definitions/10"
+ "/packages/16/section_definitions/1",
+ "/packages/38/section_definitions/3",
+ "/packages/40/section_definitions/14",
+ "/packages/41/section_definitions/19",
+ "/packages/42/section_definitions/5",
+ "/packages/43/section_definitions/27",
+ "/packages/49/section_definitions/64",
+ "/packages/52/section_definitions/14",
+ "/packages/54/section_definitions/3",
+ "/packages/56/section_definitions/4",
+ "/packages/18/section_definitions/9",
+ "/packages/55/section_definitions/7",
+ "/packages/53/section_definitions/10"
]
},
{
@@ -6236,37 +6236,37 @@
"/packages/2/section_definitions/32"
],
"extending_sections": [
- "/packages/29/section_definitions/6",
- "/packages/32/section_definitions/49",
- "/packages/34/section_definitions/27",
- "/packages/36/section_definitions/22",
- "/packages/37/section_definitions/8",
+ "/packages/30/section_definitions/6",
+ "/packages/33/section_definitions/49",
+ "/packages/35/section_definitions/27",
+ "/packages/37/section_definitions/22",
"/packages/38/section_definitions/8",
- "/packages/39/section_definitions/10",
- "/packages/40/section_definitions/18",
- "/packages/42/section_definitions/25",
- "/packages/43/section_definitions/1",
- "/packages/44/section_definitions/0",
- "/packages/45/section_definitions/9",
- "/packages/46/section_definitions/0",
- "/packages/48/section_definitions/58",
- "/packages/16/section_definitions/0",
- "/packages/49/section_definitions/7",
- "/packages/50/section_definitions/9",
- "/packages/51/section_definitions/8",
- "/packages/53/section_definitions/6",
- "/packages/56/section_definitions/6",
- "/packages/17/section_definitions/3",
- "/packages/22/section_definitions/5",
- "/packages/23/section_definitions/10",
- "/packages/24/section_definitions/9",
- "/packages/26/section_definitions/10",
- "/packages/64/section_definitions/3",
- "/packages/67/section_definitions/12",
- "/packages/19/section_definitions/0",
- "/packages/65/section_definitions/8",
- "/packages/71/section_definitions/5",
- "/packages/70/section_definitions/8"
+ "/packages/39/section_definitions/8",
+ "/packages/40/section_definitions/10",
+ "/packages/41/section_definitions/18",
+ "/packages/43/section_definitions/25",
+ "/packages/44/section_definitions/1",
+ "/packages/45/section_definitions/0",
+ "/packages/46/section_definitions/9",
+ "/packages/47/section_definitions/0",
+ "/packages/49/section_definitions/58",
+ "/packages/17/section_definitions/0",
+ "/packages/50/section_definitions/7",
+ "/packages/51/section_definitions/9",
+ "/packages/52/section_definitions/8",
+ "/packages/54/section_definitions/6",
+ "/packages/57/section_definitions/6",
+ "/packages/18/section_definitions/3",
+ "/packages/23/section_definitions/5",
+ "/packages/24/section_definitions/10",
+ "/packages/25/section_definitions/9",
+ "/packages/27/section_definitions/10",
+ "/packages/67/section_definitions/3",
+ "/packages/70/section_definitions/12",
+ "/packages/20/section_definitions/0",
+ "/packages/68/section_definitions/8",
+ "/packages/74/section_definitions/5",
+ "/packages/73/section_definitions/8"
],
"quantities": [
{
@@ -6361,9 +6361,9 @@
"name": "Program",
"description": "Contains the specifications of the program.",
"extending_sections": [
- "/packages/37/section_definitions/6",
- "/packages/56/section_definitions/2",
- "/packages/52/section_definitions/6"
+ "/packages/38/section_definitions/6",
+ "/packages/57/section_definitions/2",
+ "/packages/53/section_definitions/6"
],
"quantities": [
{
@@ -6560,41 +6560,41 @@
"name": "Run",
"description": "Every section run represents a single call of a program.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"extending_sections": [
- "/packages/30/section_definitions/2",
- "/packages/29/section_definitions/3",
- "/packages/32/section_definitions/46",
- "/packages/33/section_definitions/1015",
- "/packages/34/section_definitions/23",
- "/packages/35/section_definitions/330",
- "/packages/36/section_definitions/19",
- "/packages/15/section_definitions/2",
- "/packages/39/section_definitions/16",
- "/packages/40/section_definitions/23",
- "/packages/41/section_definitions/3",
- "/packages/42/section_definitions/26",
- "/packages/45/section_definitions/7",
- "/packages/46/section_definitions/1",
- "/packages/47/section_definitions/0",
- "/packages/48/section_definitions/55",
- "/packages/49/section_definitions/0",
- "/packages/50/section_definitions/8",
- "/packages/51/section_definitions/9",
- "/packages/53/section_definitions/7",
- "/packages/55/section_definitions/3",
+ "/packages/31/section_definitions/2",
+ "/packages/30/section_definitions/3",
+ "/packages/33/section_definitions/46",
+ "/packages/34/section_definitions/1015",
+ "/packages/35/section_definitions/23",
+ "/packages/36/section_definitions/330",
+ "/packages/37/section_definitions/19",
+ "/packages/16/section_definitions/2",
+ "/packages/40/section_definitions/16",
+ "/packages/41/section_definitions/23",
+ "/packages/42/section_definitions/3",
+ "/packages/43/section_definitions/26",
+ "/packages/46/section_definitions/7",
+ "/packages/47/section_definitions/1",
+ "/packages/48/section_definitions/0",
+ "/packages/49/section_definitions/55",
+ "/packages/50/section_definitions/0",
+ "/packages/51/section_definitions/8",
+ "/packages/52/section_definitions/9",
+ "/packages/54/section_definitions/7",
"/packages/56/section_definitions/3",
- "/packages/17/section_definitions/4",
- "/packages/54/section_definitions/8",
- "/packages/23/section_definitions/8",
- "/packages/24/section_definitions/3",
- "/packages/25/section_definitions/5",
- "/packages/26/section_definitions/9",
- "/packages/64/section_definitions/0",
- "/packages/18/section_definitions/8",
- "/packages/65/section_definitions/2",
- "/packages/28/section_definitions/0"
+ "/packages/57/section_definitions/3",
+ "/packages/18/section_definitions/4",
+ "/packages/55/section_definitions/8",
+ "/packages/24/section_definitions/8",
+ "/packages/25/section_definitions/3",
+ "/packages/26/section_definitions/5",
+ "/packages/27/section_definitions/9",
+ "/packages/67/section_definitions/0",
+ "/packages/19/section_definitions/8",
+ "/packages/68/section_definitions/2",
+ "/packages/29/section_definitions/0"
],
"quantities": [
{
@@ -6640,7 +6640,7 @@
"name": "starting_run_ref",
"description": "Links the current section run to a section run containing the calculations from\nwhich the current section starts.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -6667,7 +6667,7 @@
"name": "runs_ref",
"description": "Links the the current section to other run sections. Such a link is necessary for\nexample for workflows that may contain a series of runs.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -6942,7 +6942,7 @@
"m_parent_sub_section": "section_definitions",
"name": "Instrument",
"extending_sections": [
- "/packages/20/section_definitions/4"
+ "/packages/21/section_definitions/4"
],
"quantities": [
{
@@ -6986,7 +6986,7 @@
"m_parent_sub_section": "section_definitions",
"name": "Measurement",
"extending_sections": [
- "/packages/20/section_definitions/3"
+ "/packages/21/section_definitions/3"
],
"quantities": [
{
@@ -7733,7 +7733,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "species",
- "sub_section": "/packages/62/section_definitions/0",
+ "sub_section": "/packages/65/section_definitions/0",
"repeats": true
},
{
@@ -10937,7 +10937,7 @@
"description": "Specific heat capacity values at constant volume.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/15/quantities/5"
+ "type_data": "/packages/63/section_definitions/15/quantities/5"
},
"shape": []
},
@@ -10949,7 +10949,7 @@
"description": "The temperatures at which heat capacities are calculated.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/15/quantities/1"
+ "type_data": "/packages/63/section_definitions/15/quantities/1"
}
}
]
@@ -10969,7 +10969,7 @@
"description": "The Helmholtz free energies per atom at constant volume.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/15/quantities/7"
+ "type_data": "/packages/63/section_definitions/15/quantities/7"
},
"shape": []
},
@@ -10981,7 +10981,7 @@
"description": "The temperatures at which Helmholtz free energies are calculated.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/15/quantities/1"
+ "type_data": "/packages/63/section_definitions/15/quantities/1"
}
}
]
@@ -11068,7 +11068,7 @@
"name": "volumes",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/7/quantities/1"
+ "type_data": "/packages/63/section_definitions/7/quantities/1"
}
},
{
@@ -11078,7 +11078,7 @@
"name": "energies_raw",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/7/quantities/2"
+ "type_data": "/packages/63/section_definitions/7/quantities/2"
}
},
{
@@ -11088,7 +11088,7 @@
"name": "energies_fit",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/6/quantities/1"
+ "type_data": "/packages/63/section_definitions/6/quantities/1"
}
}
]
@@ -11225,7 +11225,7 @@
"description": "List of energy_total values gathered from the single configuration\ncalculations that are a part of the optimization trajectory.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/60/section_definitions/9/quantities/10"
+ "type_data": "/packages/63/section_definitions/9/quantities/10"
}
},
{
@@ -12399,7 +12399,7 @@
"name": "SpectroscopyProperties",
"description": "\n Spectroscopic properties.\n ",
"extending_sections": [
- "/packages/20/section_definitions/5"
+ "/packages/21/section_definitions/5"
],
"quantities": [
{
@@ -49296,7 +49296,7 @@
"name": "PerovskiteSolarCell",
"description": "This schema is adapted to map the data in the [Perovskite Solar Cell Database Project](https://www.perovskitedatabase.com/). The descriptions in the quantities\nrepresent the instructions given to the user who manually curated the data.",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"sub_sections": [
{
@@ -49427,7 +49427,7 @@
"m_parent_sub_section": "section_definitions",
"name": "NexusDataConverter",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -49712,7 +49712,7 @@
"name": "ElnBaseSection",
"description": "A generic abstract base section for ELNs that provides a few commonly used properties. If you inherit from this section, but do not need some quantities, list those\nquantities in the `eln.hide` annotation of your inheriting section definition.\n\nBesides predefining some quantities, these base sections will add some metadata\nto NOMAD's search. A particular example are `tags`, if you define a string\nor enum quantity in your sections named `tags`, its values will be searchable.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -49917,7 +49917,7 @@
"name": "SampleID",
"description": "A ELN base section that can be used for sample IDs. If the `sample_owner`, `sample_short_name`, `\u00ecnstitute`, and `creation_datetime`\nquantities are provided, the sample_id will be automatically created as a combination\nof these four quantities.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -50063,7 +50063,7 @@
"name": "PublicationReference",
"description": "A ELN base section that can be used for references.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -50146,7 +50146,7 @@
"m_parent_sub_section": "section_definitions",
"name": "SolarCellDefinition",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -50231,7 +50231,7 @@
"m_parent_sub_section": "section_definitions",
"name": "SolarCellLayer",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -50318,7 +50318,7 @@
"m_parent_sub_section": "section_definitions",
"name": "SolarCellBaseSectionWithOptoelectronicProperties",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -50352,7 +50352,7 @@
"label_quantity": "cell_name"
},
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -50717,7 +50717,7 @@
},
"name": "SolarCellEQE",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -51073,7 +51073,7 @@
"label_quantity": "formula"
},
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -51347,7 +51347,7 @@
"name": "Instrument",
"description": "An instrument available in the lab.",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -51451,7 +51451,7 @@
"name": "Process",
"description": "Any physical process applied to the sample.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -52085,7 +52085,7 @@
"name": "Measurement",
"description": "Any measurement performed on the sample.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -53038,7 +53038,7 @@
"name": "Sample",
"description": "Sample in which one or various properties can vary across the area of the substrate,\nthus containing subsamples whithin.\nAn example would be a subtrate with a deposited film on top in which\nthe chemical compostion of the film varies in the x and y directions.",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -53239,7 +53239,7 @@
"name": "Downloads",
"description": "Allows you to upload a very small file that will add very large files to your upload. Imagine there are large file resources in the internet (e.g. on a data sharing service)\nthat you need to add to your upload. This way you do not need to download those large\nfiles first, just to upload them to NOMAD.\n\nWhen this section is processed, it will download files from given URLs, add\nthem to the upload, and trigger processing for given mainfiles.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -53882,7 +53882,7 @@
"m_parent_sub_section": "section_definitions",
"name": "LabfolderProject",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -54087,6 +54087,101 @@
"m_def": "nomad.metainfo.metainfo.Package",
"m_parent_index": 12,
"m_parent_sub_section": "packages",
+ "name": "nomad.datamodel.metainfo.eln.ikz_hall",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "HallData",
+ "description": "A parser for hall measurement data",
+ "base_sections": [
+ "/packages/58/section_definitions/1"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "m_annotations": {
+ "eln": [
+ {
+ "component": "FileEditQuantity"
+ }
+ ],
+ "browser": [
+ {
+ "adaptor": "RawFileAdaptor"
+ }
+ ]
+ },
+ "name": "data_file",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "measurements",
+ "sub_section": "/packages/61/section_definitions/3",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "HallInstrument",
+ "description": "Representation of an instrument",
+ "base_sections": [
+ "/packages/58/section_definitions/1"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "m_annotations": {
+ "eln": [
+ {
+ "component": "FileEditQuantity"
+ }
+ ],
+ "browser": [
+ {
+ "adaptor": "RawFileAdaptor"
+ }
+ ]
+ },
+ "name": "data_file",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "instrument",
+ "sub_section": "/packages/60/section_definitions/12"
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.tabulartree",
"section_definitions": [
{
@@ -54150,7 +54245,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "info",
- "sub_section": "/packages/12/section_definitions/0"
+ "sub_section": "/packages/13/section_definitions/0"
}
]
},
@@ -54178,14 +54273,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "info",
- "sub_section": "/packages/12/section_definitions/0"
+ "sub_section": "/packages/13/section_definitions/0"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "nodes",
- "sub_section": "/packages/12/section_definitions/1",
+ "sub_section": "/packages/13/section_definitions/1",
"repeats": true
}
]
@@ -54214,14 +54309,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "info",
- "sub_section": "/packages/12/section_definitions/0"
+ "sub_section": "/packages/13/section_definitions/0"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "nodes",
- "sub_section": "/packages/12/section_definitions/2",
+ "sub_section": "/packages/13/section_definitions/2",
"repeats": true
}
]
@@ -54250,14 +54345,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "info",
- "sub_section": "/packages/12/section_definitions/0"
+ "sub_section": "/packages/13/section_definitions/0"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "nodes",
- "sub_section": "/packages/12/section_definitions/3",
+ "sub_section": "/packages/13/section_definitions/3",
"repeats": true
}
]
@@ -54266,7 +54361,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 13,
+ "m_parent_index": 14,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.datamodel",
"description": "All generic entry metadata and related classes.",
@@ -54859,7 +54954,7 @@
"name": "upload_id",
"description": "The persistent and globally unique identifier for the upload of the entry",
"categories": [
- "/packages/13/category_definitions/1"
+ "/packages/14/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -54878,8 +54973,8 @@
"name": "upload_name",
"description": "The user provided upload name",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -54901,8 +54996,8 @@
"name": "upload_create_time",
"description": "The date and time when the upload was created in nomad",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "custom",
@@ -54921,8 +55016,8 @@
"name": "entry_id",
"description": "A persistent and globally unique identifier for the entry",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/3"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/3"
],
"type": {
"type_kind": "python",
@@ -54987,7 +55082,7 @@
"name": "entry_hash",
"description": "A raw file content based checksum/hash",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "python",
@@ -55009,9 +55104,9 @@
"name": "entry_create_time",
"description": "The date and time when the entry was created in nomad",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/3",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/3",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "custom",
@@ -55025,7 +55120,7 @@
"name": "last_edit_time",
"description": "The date and time the user metadata was last edited.",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "custom",
@@ -55044,8 +55139,8 @@
"name": "parser_name",
"description": "The NOMAD parser used for the last processing",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/3"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/3"
],
"type": {
"type_kind": "python",
@@ -55066,8 +55161,8 @@
"name": "mainfile",
"description": "The path to the mainfile from the root directory of the uploaded files",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/3"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/3"
],
"type": {
"type_kind": "python",
@@ -55087,8 +55182,8 @@
"name": "mainfile_key",
"description": "Key used to differentiate between different *child entries* of an entry.\nFor parent entries and entries that do not have any children, the value should\nbe empty.",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/3"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/3"
],
"type": {
"type_kind": "python",
@@ -55127,7 +55222,7 @@
"name": "pid",
"description": "The unique, sequentially enumerated, integer PID that was used in the legacy\nNOMAD CoE. It allows to resolve URLs of the old NOMAD CoE Repository.",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "python",
@@ -55162,8 +55257,8 @@
"name": "external_id",
"description": "A user provided external id. Usually the id for an entry in an external database\nwhere the data was imported from.",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -55182,7 +55277,7 @@
"name": "published",
"description": "Indicates if the entry is published",
"categories": [
- "/packages/13/category_definitions/1"
+ "/packages/14/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -55205,8 +55300,8 @@
"name": "publish_time",
"description": "The date and time when the upload was published in nomad",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "custom",
@@ -55225,8 +55320,8 @@
"name": "with_embargo",
"description": "Indicated if this entry is under an embargo",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/3"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/3"
],
"type": {
"type_kind": "python",
@@ -55241,8 +55336,8 @@
"name": "embargo_length",
"description": "The length of the requested embargo period, in months",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -55261,8 +55356,8 @@
"name": "license",
"description": "A short license description (e.g. CC BY 4.0), that refers to the\nlicense of this entry.",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -55282,8 +55377,8 @@
"name": "processed",
"description": "Indicates that the entry is successfully processed.",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/3"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/3"
],
"type": {
"type_kind": "python",
@@ -55303,7 +55398,7 @@
"name": "last_processing_time",
"description": "The date and time of the last processing.",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "custom",
@@ -55341,7 +55436,7 @@
"name": "nomad_version",
"description": "The NOMAD version used for the last processing",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "python",
@@ -55360,7 +55455,7 @@
"name": "nomad_commit",
"description": "The NOMAD commit used for the last processing",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "python",
@@ -55379,8 +55474,8 @@
"name": "comment",
"description": "A user provided comment for this entry",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -55399,8 +55494,8 @@
"name": "references",
"description": "User provided references (URLs) for this entry",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -55422,8 +55517,8 @@
"name": "external_db",
"description": "The repository or external database where the original data resides",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "Enum",
@@ -55469,8 +55564,8 @@
"name": "main_author",
"description": "The main author of the entry",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "User",
@@ -55484,8 +55579,8 @@
"name": "coauthors",
"description": "A user provided list of co-authors for the whole upload. These can view and edit the\nupload when in staging, and view it also if it is embargoed.",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "Author",
@@ -55503,7 +55598,7 @@
"name": "entry_coauthors",
"description": "A user provided list of co-authors specific for this entry. This is a legacy field,\nfor new uploads, coauthors should be specified on the upload level only.",
"categories": [
- "/packages/13/category_definitions/2"
+ "/packages/14/category_definitions/2"
],
"type": {
"type_kind": "Author",
@@ -55521,8 +55616,8 @@
"name": "reviewers",
"description": "A user provided list of reviewers. Reviewers can see the whole upload, also if\nit is unpublished or embargoed",
"categories": [
- "/packages/13/category_definitions/1",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/1",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "User",
@@ -55605,12 +55700,12 @@
"name": "datasets",
"description": "A list of user curated datasets this entry belongs to.",
"categories": [
- "/packages/13/category_definitions/2",
- "/packages/13/category_definitions/0"
+ "/packages/14/category_definitions/2",
+ "/packages/14/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/13/section_definitions/0"
+ "type_data": "/packages/14/section_definitions/0"
},
"shape": [
"0..*"
@@ -55700,7 +55795,7 @@
"m_parent_sub_section": "sub_sections",
"name": "entry_timestamp",
"description": "A timestamp based on RFC3161.",
- "sub_section": "/packages/13/section_definitions/2"
+ "sub_section": "/packages/14/section_definitions/2"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -55713,7 +55808,7 @@
},
"name": "optimade",
"description": "Metadata used for the optimade API.",
- "sub_section": "/packages/62/section_definitions/1"
+ "sub_section": "/packages/65/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -55726,7 +55821,7 @@
},
"name": "section_defs",
"description": "All sections that are compatible with the present sections in this entry.",
- "sub_section": "/packages/13/section_definitions/1",
+ "sub_section": "/packages/14/section_definitions/1",
"repeats": true
},
{
@@ -55739,7 +55834,7 @@
]
},
"name": "entry_references",
- "sub_section": "/packages/13/section_definitions/2",
+ "sub_section": "/packages/14/section_definitions/2",
"repeats": true
},
{
@@ -55752,7 +55847,7 @@
]
},
"name": "searchable_quantities",
- "sub_section": "/packages/13/section_definitions/3",
+ "sub_section": "/packages/14/section_definitions/3",
"repeats": true
}
]
@@ -55766,7 +55861,7 @@
"label": "Entry"
},
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -55817,7 +55912,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "data",
- "sub_section": "/packages/57/section_definitions/1"
+ "sub_section": "/packages/58/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -55825,9 +55920,9 @@
"m_parent_sub_section": "sub_sections",
"name": "workflow",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
- "sub_section": "/packages/60/section_definitions/34",
+ "sub_section": "/packages/63/section_definitions/34",
"repeats": true
},
{
@@ -55835,7 +55930,7 @@
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
"name": "workflow2",
- "sub_section": "/packages/61/section_definitions/3"
+ "sub_section": "/packages/64/section_definitions/3"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -55848,9 +55943,9 @@
},
"name": "metadata",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
- "sub_section": "/packages/13/section_definitions/5"
+ "sub_section": "/packages/14/section_definitions/5"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -55863,7 +55958,7 @@
},
"name": "results",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"sub_section": "/packages/5/section_definitions/60"
},
@@ -55872,7 +55967,7 @@
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "tabular_tree",
- "sub_section": "/packages/12/section_definitions/4",
+ "sub_section": "/packages/13/section_definitions/4",
"repeats": false
},
{
@@ -55880,14 +55975,14 @@
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
"name": "definitions",
- "sub_section": "/packages/63/section_definitions/4"
+ "sub_section": "/packages/66/section_definitions/4"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
"name": "nexus",
- "sub_section": "/packages/21/section_definitions/215"
+ "sub_section": "/packages/22/section_definitions/215"
}
]
}
@@ -55932,7 +56027,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 14,
+ "m_parent_index": 15,
"m_parent_sub_section": "packages",
"name": "nomad.parsing.tabular",
"section_definitions": [
@@ -55943,7 +56038,7 @@
"name": "TableRow",
"description": "Represents the data in one row of a table.",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -55954,7 +56049,7 @@
"description": "A reference to the table that this row is contained in.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/14/section_definitions/1"
+ "type_data": "/packages/15/section_definitions/1"
}
}
]
@@ -55966,7 +56061,7 @@
"name": "Table",
"description": "Represents a table with many rows.",
"base_sections": [
- "/packages/57/section_definitions/1"
+ "/packages/58/section_definitions/1"
],
"quantities": [
{
@@ -55977,7 +56072,7 @@
"description": "References that connect to each row. Each row is stored in it individual entry.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/14/section_definitions/0"
+ "type_data": "/packages/15/section_definitions/0"
},
"shape": [
"*"
@@ -55991,14 +56086,14 @@
"m_parent_sub_section": "section_definitions",
"name": "TableData",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 15,
+ "m_parent_index": 16,
"m_parent_sub_section": "packages",
"name": "electronicparsers.crystal.metainfo.crystal",
"section_definitions": [
@@ -56835,7 +56930,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_crystal_section_shell",
- "sub_section": "/packages/15/section_definitions/5",
+ "sub_section": "/packages/16/section_definitions/5",
"repeats": true
}
]
@@ -56892,7 +56987,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 16,
+ "m_parent_index": 17,
"m_parent_sub_section": "packages",
"name": "electronicparsers.openmx.metainfo.openmx",
"description": "None",
@@ -56924,7 +57019,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 17,
+ "m_parent_index": 18,
"m_parent_sub_section": "packages",
"name": "electronicparsers.abacus.metainfo.abacus",
"section_definitions": [
@@ -57196,7 +57291,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_abacus_section_specie_basis_set",
- "sub_section": "/packages/17/section_definitions/1",
+ "sub_section": "/packages/18/section_definitions/1",
"repeats": true
}
]
@@ -57218,7 +57313,7 @@
"name": "x_abacus_init_velocities",
"description": "Initialize velocities?",
"categories": [
- "/packages/17/category_definitions/0"
+ "/packages/18/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -57440,7 +57535,7 @@
"name": "x_abacus_md_nstep_in",
"description": "The target total number of md steps.",
"categories": [
- "/packages/17/category_definitions/0"
+ "/packages/18/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -57467,7 +57562,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_abacus_section_parallel",
- "sub_section": "/packages/17/section_definitions/0",
+ "sub_section": "/packages/18/section_definitions/0",
"repeats": true
}
]
@@ -57610,7 +57705,7 @@
"name": "x_abacus_xc_functional",
"description": "Type of exchange-correlation functional used in calculation.",
"categories": [
- "/packages/17/category_definitions/0"
+ "/packages/18/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -57638,8 +57733,8 @@
"name": "x_abacus_hse_omega",
"description": "HSE omega",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57655,8 +57750,8 @@
"name": "x_abacus_hybrid_xc_coeff",
"description": "Mixing parameter of hybrid functionals",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57719,8 +57814,8 @@
"name": "x_abacus_exx_ccp_rmesh_times",
"description": "This parameter determines how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57735,8 +57830,8 @@
"name": "x_abacus_exx_dm_threshold",
"description": "Smaller values of the density matrix can be truncated to accelerate calculation.",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57751,8 +57846,8 @@
"name": "x_abacus_exx_cauchy_threshold",
"description": "Using Cauchy-Schwartz inequality to find an upper bound of each Fock exchange matrix element before carrying out explicit evaluations",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57767,8 +57862,8 @@
"name": "x_abacus_exx_schwarz_threshold",
"description": "Using Cauchy-Schwartz inequality to find an upper bound of each four-center integral element before carrying out explicit evaluations",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57783,8 +57878,8 @@
"name": "x_abacus_exx_c_threshold",
"description": "Smaller components of the C matrix is neglected to accelerate calculation",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57799,8 +57894,8 @@
"name": "x_abacus_exx_v_threshold",
"description": "Smaller components of the V matrix is neglected to accelerate calculation",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57815,8 +57910,8 @@
"name": "x_abacus_exx_pca_threshold",
"description": "The size of basis of auxiliary basis functions is reduced using principal component analysis.",
"categories": [
- "/packages/17/category_definitions/0",
- "/packages/17/category_definitions/1"
+ "/packages/18/category_definitions/0",
+ "/packages/18/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -57831,7 +57926,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_abacus_section_basis_sets",
- "sub_section": "/packages/17/section_definitions/2",
+ "sub_section": "/packages/18/section_definitions/2",
"repeats": true
}
]
@@ -58211,7 +58306,7 @@
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimization",
"base_sections": [
- "/packages/60/section_definitions/9"
+ "/packages/63/section_definitions/9"
],
"extends_base_section": true,
"quantities": [
@@ -58250,7 +58345,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 18,
+ "m_parent_index": 19,
"m_parent_sub_section": "packages",
"name": "workflowparsers.asr.metainfo.asr",
"description": "None",
@@ -58440,7 +58535,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_code",
- "sub_section": "/packages/18/section_definitions/1",
+ "sub_section": "/packages/19/section_definitions/1",
"repeats": true
}
]
@@ -58494,7 +58589,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_parameters",
- "sub_section": "/packages/18/section_definitions/0",
+ "sub_section": "/packages/19/section_definitions/0",
"repeats": false
},
{
@@ -58502,7 +58597,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_codes",
- "sub_section": "/packages/18/section_definitions/2",
+ "sub_section": "/packages/19/section_definitions/2",
"repeats": false
}
]
@@ -58606,7 +58701,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_dependency",
- "sub_section": "/packages/18/section_definitions/5",
+ "sub_section": "/packages/19/section_definitions/5",
"repeats": true
}
]
@@ -58744,7 +58839,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_resources",
- "sub_section": "/packages/18/section_definitions/4",
+ "sub_section": "/packages/19/section_definitions/4",
"repeats": false
},
{
@@ -58752,7 +58847,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_dependencies",
- "sub_section": "/packages/18/section_definitions/6",
+ "sub_section": "/packages/19/section_definitions/6",
"repeats": false
},
{
@@ -58760,7 +58855,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_metadata",
- "sub_section": "/packages/18/section_definitions/7",
+ "sub_section": "/packages/19/section_definitions/7",
"repeats": false
},
{
@@ -58768,7 +58863,7 @@
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "x_asr_run_specification",
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@@ -58826,21 +58921,21 @@
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@@ -59382,7 +59477,7 @@
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@@ -59433,7 +59528,7 @@
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@@ -59699,7 +59794,7 @@
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@@ -61138,7 +61233,7 @@
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@@ -61161,7 +61256,7 @@
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@@ -61199,7 +61294,7 @@
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@@ -61254,7 +61349,7 @@
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@@ -61531,7 +61626,7 @@
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@@ -61715,7 +61810,7 @@
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@@ -61800,7 +61895,7 @@
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@@ -61840,7 +61935,7 @@
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@@ -61882,7 +61977,7 @@
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@@ -62072,7 +62167,7 @@
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@@ -62084,7 +62179,7 @@
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@@ -62096,7 +62191,7 @@
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@@ -62108,7 +62203,7 @@
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@@ -62120,7 +62215,7 @@
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@@ -62132,7 +62227,7 @@
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@@ -62144,7 +62239,7 @@
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@@ -62168,7 +62263,7 @@
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@@ -62180,7 +62275,7 @@
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@@ -62192,7 +62287,7 @@
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@@ -62204,7 +62299,7 @@
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@@ -62216,7 +62311,7 @@
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@@ -62228,7 +62323,7 @@
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@@ -62240,7 +62335,7 @@
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@@ -62252,7 +62347,7 @@
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@@ -62264,7 +62359,7 @@
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@@ -62276,7 +62371,7 @@
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@@ -62288,7 +62383,7 @@
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@@ -62311,7 +62406,7 @@
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@@ -62488,7 +62583,7 @@
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@@ -73411,7 +73506,7 @@
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@@ -73709,7 +73804,7 @@
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@@ -74164,7 +74259,7 @@
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@@ -74187,7 +74282,7 @@
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@@ -77714,7 +77809,7 @@
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@@ -78615,7 +78710,7 @@
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@@ -78948,7 +79043,7 @@
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@@ -79403,7 +79498,7 @@
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@@ -79948,7 +80043,7 @@
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@@ -81381,7 +81476,7 @@
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@@ -81404,7 +81499,7 @@
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@@ -82155,7 +82250,7 @@
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@@ -82232,7 +82327,7 @@
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@@ -82256,7 +82351,7 @@
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@@ -82268,7 +82363,7 @@
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@@ -82291,7 +82386,7 @@
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@@ -82401,7 +82496,7 @@
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@@ -82488,7 +82583,7 @@
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@@ -82530,7 +82625,7 @@
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@@ -82542,7 +82637,7 @@
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@@ -82589,7 +82684,7 @@
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@@ -83044,7 +83139,7 @@
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@@ -83067,7 +83162,7 @@
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@@ -83190,7 +83285,7 @@
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@@ -83211,7 +83306,7 @@
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@@ -83580,7 +83675,7 @@
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@@ -91431,7 +91526,7 @@
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@@ -126582,7 +126677,7 @@
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@@ -126618,7 +126713,7 @@
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@@ -126630,7 +126725,7 @@
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@@ -126653,7 +126748,7 @@
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@@ -126674,7 +126769,7 @@
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@@ -126695,7 +126790,7 @@
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]
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@@ -126758,7 +126853,7 @@
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@@ -126779,7 +126874,7 @@
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@@ -126800,7 +126895,7 @@
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@@ -126821,7 +126916,7 @@
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@@ -126884,7 +126979,7 @@
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@@ -126905,7 +127000,7 @@
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@@ -175488,7 +175583,7 @@
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@@ -226044,7 +226139,7 @@
"name": "x_abinit_var_accuracy",
"description": "ABINIT variable ACCURACY",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226060,7 +226155,7 @@
"name": "x_abinit_var_acell",
"description": "ABINIT variable CELL lattice vector scaling",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226078,7 +226173,7 @@
"name": "x_abinit_var_adpimd",
"description": "ABINIT variable ADiabatic Path-Integral Molecular Dynamics",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226093,7 +226188,7 @@
"name": "x_abinit_var_adpimd_gamma",
"description": "ABINIT variable ADiabatic Path-Integral Molecular Dynamics: GAMMA factor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226108,7 +226203,7 @@
"name": "x_abinit_var_algalch",
"description": "ABINIT variable ALGorithm for generating ALCHemical pseudopotentials",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226125,7 +226220,7 @@
"name": "x_abinit_var_amu",
"description": "ABINIT variable Atomic Mass Units",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226142,7 +226237,7 @@
"name": "x_abinit_var_angdeg",
"description": "ABINIT variable ANGles in DEGrees",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226159,7 +226254,7 @@
"name": "x_abinit_var_asr",
"description": "ABINIT variable Acoustic Sum Rule",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226174,7 +226269,7 @@
"name": "x_abinit_var_atvshift",
"description": "ABINIT variable ATomic potential (V) energy SHIFTs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226193,7 +226288,7 @@
"name": "x_abinit_var_autoparal",
"description": "ABINIT variable AUTOmatisation of the PARALlelism",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226208,7 +226303,7 @@
"name": "x_abinit_var_awtr",
"description": "ABINIT variable evaluate the Adler-Wiser expression of $\\chi^{0}_{KS}$ assuming\nTime-Reversal",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226223,7 +226318,7 @@
"name": "x_abinit_var_bandpp",
"description": "ABINIT variable BAND Per Processor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226238,7 +226333,7 @@
"name": "x_abinit_var_bdberry",
"description": "ABINIT variable BanD limits for BERRY phase",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226255,7 +226350,7 @@
"name": "x_abinit_var_bdeigrf",
"description": "ABINIT variable BanD for second-order EIGenvalues from Response-Function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226270,7 +226365,7 @@
"name": "x_abinit_var_bdgw",
"description": "ABINIT variable BanDs for GW calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226289,7 +226384,7 @@
"name": "x_abinit_var_berryopt",
"description": "ABINIT variable BERRY phase OPTions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226304,7 +226399,7 @@
"name": "x_abinit_var_berrysav",
"description": "ABINIT variable BERRY SAVe",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226319,7 +226414,7 @@
"name": "x_abinit_var_berrystep",
"description": "ABINIT variable BERRY phase : multiple STEP",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226334,7 +226429,7 @@
"name": "x_abinit_var_bfield",
"description": "ABINIT variable finite B FIELD calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226351,7 +226446,7 @@
"name": "x_abinit_var_bmass",
"description": "ABINIT variable Barostat MASS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226366,7 +226461,7 @@
"name": "x_abinit_var_boxcenter",
"description": "ABINIT variable BOX CENTER",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226383,7 +226478,7 @@
"name": "x_abinit_var_boxcutmin",
"description": "ABINIT variable BOX CUT-off MINimum",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226398,7 +226493,7 @@
"name": "x_abinit_var_brvltt",
"description": "ABINIT variable BRaVais LaTTice type",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226413,7 +226508,7 @@
"name": "x_abinit_var_bs_algorithm",
"description": "ABINIT variable Bethe-Salpeter ALGORITHM",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226428,7 +226523,7 @@
"name": "x_abinit_var_bs_calctype",
"description": "ABINIT variable Bethe-Salpeter CALCulation TYPE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226443,7 +226538,7 @@
"name": "x_abinit_var_bs_coulomb_term",
"description": "ABINIT variable Bethe-Salpeter COULOMB TERM",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226458,7 +226553,7 @@
"name": "x_abinit_var_bs_coupling",
"description": "ABINIT variable Bethe-Salpeter COUPLING",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226473,7 +226568,7 @@
"name": "x_abinit_var_bs_eh_cutoff",
"description": "ABINIT variable Bethe-Salpeter Electron-Hole CUTOFF",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226490,7 +226585,7 @@
"name": "x_abinit_var_bs_exchange_term",
"description": "ABINIT variable Bethe-Salpeter EXCHANGE TERM",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226505,7 +226600,7 @@
"name": "x_abinit_var_bs_freq_mesh",
"description": "ABINIT variable Bethe-Salpeter FREQuency MESH",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226523,7 +226618,7 @@
"name": "x_abinit_var_bs_hayd_term",
"description": "ABINIT variable Bethe-Salpeter HAYdock TERMinator",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226538,7 +226633,7 @@
"name": "x_abinit_var_bs_haydock_niter",
"description": "ABINIT variable Bethe-Salpeter HAYDOCK Number of Iterations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226553,7 +226648,7 @@
"name": "x_abinit_var_bs_haydock_tol",
"description": "ABINIT variable Bethe-Salpeter HAYDOCK TOLerance",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226570,7 +226665,7 @@
"name": "x_abinit_var_bs_interp_kmult",
"description": "ABINIT variable Bethe-Salpeter INTERPolation K-point MULTiplication factors",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226587,7 +226682,7 @@
"name": "x_abinit_var_bs_interp_m3_width",
"description": "ABINIT variable Bethe-Salpeter INTERPolation Method3 WIDTH",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226602,7 +226697,7 @@
"name": "x_abinit_var_bs_interp_method",
"description": "ABINIT variable Bethe-Salpeter INTERPolation METHOD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226617,7 +226712,7 @@
"name": "x_abinit_var_bs_interp_mode",
"description": "ABINIT variable Bethe-Salpeter INTERPolation MODE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226632,7 +226727,7 @@
"name": "x_abinit_var_bs_interp_prep",
"description": "ABINIT variable Bethe-Salpeter INTERPolation PREParation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226647,7 +226742,7 @@
"name": "x_abinit_var_bs_interp_rl_nb",
"description": "ABINIT variable Bethe-Salpeter INTERPolation Rohlfing & Louie NeighBour",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226662,7 +226757,7 @@
"name": "x_abinit_var_bs_loband",
"description": "ABINIT variable Bethe-Salpeter Lowest Occupied BAND",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226679,7 +226774,7 @@
"name": "x_abinit_var_bs_nstates",
"description": "ABINIT variable Bethe-Salpeter Number of States",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226694,7 +226789,7 @@
"name": "x_abinit_var_builtintest",
"description": "ABINIT variable BUIT-IN TEST number",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226709,7 +226804,7 @@
"name": "x_abinit_var_bxctmindg",
"description": "ABINIT variable BoX CuT-off MINimum for the Double Grid (PAW)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226724,7 +226819,7 @@
"name": "x_abinit_var_cd_customnimfrqs",
"description": "ABINIT variable Contour Deformation Custom Imaginary Frequencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226739,7 +226834,7 @@
"name": "x_abinit_var_cd_frqim_method",
"description": "ABINIT variable Contour Deformation Imaginary Frequency integration Method",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226754,7 +226849,7 @@
"name": "x_abinit_var_cd_full_grid",
"description": "ABINIT variable Contour Deformation Full Grid in complex plane",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226769,7 +226864,7 @@
"name": "x_abinit_var_cd_halfway_freq",
"description": "ABINIT variable Contour Deformation tangent grid Halfway Frequency",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226785,7 +226880,7 @@
"name": "x_abinit_var_cd_imfrqs",
"description": "ABINIT variable Contour Deformation Imaginary Frequencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226802,7 +226897,7 @@
"name": "x_abinit_var_cd_max_freq",
"description": "ABINIT variable Contour Deformation grid Maximum Frequency",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226818,7 +226913,7 @@
"name": "x_abinit_var_cd_subset_freq",
"description": "ABINIT variable Contour Deformation grid calculate Subset of Frequencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226835,7 +226930,7 @@
"name": "x_abinit_var_cgtyphf",
"description": "ABINIT variable Conjugate Gradient TYpe used for Hartree Fock exact exchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226850,7 +226945,7 @@
"name": "x_abinit_var_charge",
"description": "ABINIT variable CHARGE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226865,7 +226960,7 @@
"name": "x_abinit_var_chkexit",
"description": "ABINIT variable CHecK whether the user want to EXIT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226880,7 +226975,7 @@
"name": "x_abinit_var_chkprim",
"description": "ABINIT variable CHecK whether the cell is PRIMitive",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226895,7 +226990,7 @@
"name": "x_abinit_var_chksymbreak",
"description": "ABINIT variable CHecK SYMmetry BREAKing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226910,7 +227005,7 @@
"name": "x_abinit_var_chneut",
"description": "ABINIT variable CHarge NEUTrality treatment",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226925,7 +227020,7 @@
"name": "x_abinit_var_cineb_start",
"description": "ABINIT variable Climbing-Image Nudged Elastic Band: STARTing iteration",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226940,7 +227035,7 @@
"name": "x_abinit_var_cpuh",
"description": "ABINIT variable CPU time limit in Hours",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226955,7 +227050,7 @@
"name": "x_abinit_var_cpum",
"description": "ABINIT variable CPU time limit in Minutes",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226970,7 +227065,7 @@
"name": "x_abinit_var_cpus",
"description": "ABINIT variable CPU time limit in seconds",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -226985,7 +227080,7 @@
"name": "x_abinit_var_d3e_pert1_atpol",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: limits of ATomic\nPOLarisations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227002,7 +227097,7 @@
"name": "x_abinit_var_d3e_pert1_dir",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: DIRections",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227019,7 +227114,7 @@
"name": "x_abinit_var_d3e_pert1_elfd",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: ELectric FielD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227034,7 +227129,7 @@
"name": "x_abinit_var_d3e_pert1_phon",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: PHONons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227049,7 +227144,7 @@
"name": "x_abinit_var_d3e_pert2_atpol",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: limits of ATomic\nPOLarisations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227066,7 +227161,7 @@
"name": "x_abinit_var_d3e_pert2_dir",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: DIRections",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227083,7 +227178,7 @@
"name": "x_abinit_var_d3e_pert2_elfd",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: ELectric FielD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227098,7 +227193,7 @@
"name": "x_abinit_var_d3e_pert2_phon",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: PHONons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227113,7 +227208,7 @@
"name": "x_abinit_var_d3e_pert3_atpol",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: limits of ATomic\nPOLarisations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227130,7 +227225,7 @@
"name": "x_abinit_var_d3e_pert3_dir",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: DIRections",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227147,7 +227242,7 @@
"name": "x_abinit_var_d3e_pert3_elfd",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: ELectric FielD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227162,7 +227257,7 @@
"name": "x_abinit_var_d3e_pert3_phon",
"description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: PHONons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227177,7 +227272,7 @@
"name": "x_abinit_var_ddamp",
"description": "ABINIT variable electric Displacement field DAMPing parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227192,7 +227287,7 @@
"name": "x_abinit_var_ddb_ngqpt",
"description": "ABINIT variable Derivative DatabBase: Number of Grid points for Q-PoinTs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227209,7 +227304,7 @@
"name": "x_abinit_var_delayperm",
"description": "ABINIT variable DELAY between trials to PERMUTE atoms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227224,7 +227319,7 @@
"name": "x_abinit_var_densfor_pred",
"description": "ABINIT variable DENSity and FORces PREDictor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227239,7 +227334,7 @@
"name": "x_abinit_var_densty",
"description": "ABINIT variable initial DENSity for each TYpe of atom",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227256,7 +227351,7 @@
"name": "x_abinit_var_dfield",
"description": "ABINIT variable Displacement FIELD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227273,7 +227368,7 @@
"name": "x_abinit_var_dfpt_sciss",
"description": "ABINIT variable DFPT SCISSor operator",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227289,7 +227384,7 @@
"name": "x_abinit_var_diecut",
"description": "ABINIT variable DIElectric matrix Energy CUToff",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227305,7 +227400,7 @@
"name": "x_abinit_var_diegap",
"description": "ABINIT variable DIElectric matrix GAP",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227321,7 +227416,7 @@
"name": "x_abinit_var_dielam",
"description": "ABINIT variable DIElectric matrix LAMbda",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227336,7 +227431,7 @@
"name": "x_abinit_var_dielng",
"description": "ABINIT variable model DIElectric screening LeNGth",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227351,7 +227446,7 @@
"name": "x_abinit_var_diemac",
"description": "ABINIT variable model DIElectric MACroscopic constant",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227366,7 +227461,7 @@
"name": "x_abinit_var_diemix",
"description": "ABINIT variable model DIElectric MIXing factor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227381,7 +227476,7 @@
"name": "x_abinit_var_diemixmag",
"description": "ABINIT variable model DIElectric MIXing factor for the MAGgnetization",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227396,7 +227491,7 @@
"name": "x_abinit_var_diismemory",
"description": "ABINIT variable Direct Inversion in the Iterative Subspace MEMORY",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227411,7 +227506,7 @@
"name": "x_abinit_var_dilatmx",
"description": "ABINIT variable DILATation : MaXimal value",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227426,7 +227521,7 @@
"name": "x_abinit_var_dipdip",
"description": "ABINIT variable DIPole-DIPole interaction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227441,7 +227536,7 @@
"name": "x_abinit_var_dmatpawu",
"description": "ABINIT variable initial Density MATrix for PAW+U",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227461,7 +227556,7 @@
"name": "x_abinit_var_dmatpuopt",
"description": "ABINIT variable Density MATrix for PAW+U OPTion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227476,7 +227571,7 @@
"name": "x_abinit_var_dmatudiag",
"description": "ABINIT variable Density MATrix for paw+U, DIAGonalization",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227491,7 +227586,7 @@
"name": "x_abinit_var_dmft_dc",
"description": "ABINIT variable Dynamical Mean Fied Theory: Double Counting",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227506,7 +227601,7 @@
"name": "x_abinit_var_dmft_entropy",
"description": "ABINIT variable Dynamical Mean Fied Theory: ENTROPY",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227521,7 +227616,7 @@
"name": "x_abinit_var_dmft_iter",
"description": "ABINIT variable Dynamical Mean Fied Theory: number of ITERation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227536,7 +227631,7 @@
"name": "x_abinit_var_dmft_mxsf",
"description": "ABINIT variable Dynamical Mean Fied Theory: MiXing parameter for the SelF energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227551,7 +227646,7 @@
"name": "x_abinit_var_dmft_nlambda",
"description": "ABINIT variable Dynamical Mean Fied Theory: Number of LAMBDA points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227566,7 +227661,7 @@
"name": "x_abinit_var_dmft_nwli",
"description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the\nLInear mesh",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227581,7 +227676,7 @@
"name": "x_abinit_var_dmft_nwlo",
"description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the\nlog mesh",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227596,7 +227691,7 @@
"name": "x_abinit_var_dmft_read_occnd",
"description": "ABINIT variable Dynamical Mean Fied Theory: Read Occupations (Non Diagonal)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227611,7 +227706,7 @@
"name": "x_abinit_var_dmft_rslf",
"description": "ABINIT variable Dynamical Mean Fied Theory: Read SeLF energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227626,7 +227721,7 @@
"name": "x_abinit_var_dmft_solv",
"description": "ABINIT variable Dynamical Mean Fied Theory: choice of SOLVer",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227641,7 +227736,7 @@
"name": "x_abinit_var_dmft_t2g",
"description": "ABINIT variable Dynamical Mean Fied Theory: t2g orbitals",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227656,7 +227751,7 @@
"name": "x_abinit_var_dmft_tollc",
"description": "ABINIT variable Dynamical Mean Fied Theory: Tolerance on Local Charge for\nconvergence of the DMFT loop",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227671,7 +227766,7 @@
"name": "x_abinit_var_dmftbandf",
"description": "ABINIT variable Dynamical Mean Field Theory: BAND: Final",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227686,7 +227781,7 @@
"name": "x_abinit_var_dmftbandi",
"description": "ABINIT variable Dynamical Mean Field Theory: BAND: Initial",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227701,7 +227796,7 @@
"name": "x_abinit_var_dmftcheck",
"description": "ABINIT variable Dynamical Mean Fied Theory: CHECKs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227716,7 +227811,7 @@
"name": "x_abinit_var_dmftctqmc_basis",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nbasis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227731,7 +227826,7 @@
"name": "x_abinit_var_dmftctqmc_check",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\ncheck",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227746,7 +227841,7 @@
"name": "x_abinit_var_dmftctqmc_correl",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nCORRelations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227761,7 +227856,7 @@
"name": "x_abinit_var_dmftctqmc_gmove",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nGlobal MOVEs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227776,7 +227871,7 @@
"name": "x_abinit_var_dmftctqmc_grnns",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nGReeNs NoiSe",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227791,7 +227886,7 @@
"name": "x_abinit_var_dmftctqmc_meas",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMEASurements",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227806,7 +227901,7 @@
"name": "x_abinit_var_dmftctqmc_mov",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMOVie",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227821,7 +227916,7 @@
"name": "x_abinit_var_dmftctqmc_mrka",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMARKov Analysis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227836,7 +227931,7 @@
"name": "x_abinit_var_dmftctqmc_order",
"description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nperturbation ORDER",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227851,7 +227946,7 @@
"name": "x_abinit_var_dmftqmc_l",
"description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo time sLices",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227866,7 +227961,7 @@
"name": "x_abinit_var_dmftqmc_n",
"description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo sweeps",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227881,7 +227976,7 @@
"name": "x_abinit_var_dmftqmc_seed",
"description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo seed",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227896,7 +227991,7 @@
"name": "x_abinit_var_dmftqmc_therm",
"description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo THERMalization",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227911,7 +228006,7 @@
"name": "x_abinit_var_dosdeltae",
"description": "ABINIT variable DOS Delta in Energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227927,7 +228022,7 @@
"name": "x_abinit_var_dtion",
"description": "ABINIT variable Delta Time for IONs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227942,7 +228037,7 @@
"name": "x_abinit_var_dynimage",
"description": "ABINIT variable DYNamics of the IMAGE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227959,7 +228054,7 @@
"name": "x_abinit_var_ecut",
"description": "ABINIT variable Energy CUToff",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227975,7 +228070,7 @@
"name": "x_abinit_var_ecuteps",
"description": "ABINIT variable Energy CUT-off for EPSilon (the dielectric matrix)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -227991,7 +228086,7 @@
"name": "x_abinit_var_ecutsigx",
"description": "ABINIT variable Energy CUT-off for SIGma eXchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228007,7 +228102,7 @@
"name": "x_abinit_var_ecutsm",
"description": "ABINIT variable Energy CUToff SMearing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228023,7 +228118,7 @@
"name": "x_abinit_var_ecutwfn",
"description": "ABINIT variable Energy CUT-off for WaveFunctions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228039,7 +228134,7 @@
"name": "x_abinit_var_effmass",
"description": "ABINIT variable EFFective MASS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228054,7 +228149,7 @@
"name": "x_abinit_var_efield",
"description": "ABINIT variable Electric FIELD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228071,7 +228166,7 @@
"name": "x_abinit_var_efmas",
"description": "ABINIT variable EFfective MASs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228086,7 +228181,7 @@
"name": "x_abinit_var_efmas_bands",
"description": "ABINIT variable EFfective MASs, BANDS to be treated.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228104,7 +228199,7 @@
"name": "x_abinit_var_efmas_calc_dirs",
"description": "ABINIT variable EFfective MASs, CALCulate along DIRectionS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228119,7 +228214,7 @@
"name": "x_abinit_var_efmas_deg",
"description": "ABINIT variable EFfective MASs, activate DEGenerate formalism",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228134,7 +228229,7 @@
"name": "x_abinit_var_efmas_deg_tol",
"description": "ABINIT variable EFfective MASs, DEGeneracy TOLerance",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228149,7 +228244,7 @@
"name": "x_abinit_var_efmas_dim",
"description": "ABINIT variable EFfective MASs, DIMension of the effective mass tensor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228164,7 +228259,7 @@
"name": "x_abinit_var_efmas_dirs",
"description": "ABINIT variable EFfective MASs, DIRectionS to be calculated",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228182,7 +228277,7 @@
"name": "x_abinit_var_efmas_n_dirs",
"description": "ABINIT variable EFfective MASs, Number of DIRectionS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228197,7 +228292,7 @@
"name": "x_abinit_var_efmas_ntheta",
"description": "ABINIT variable EFfective MASs, Number of points for integration w/r to THETA",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228212,7 +228307,7 @@
"name": "x_abinit_var_elph2_imagden",
"description": "ABINIT variable ELectron-PHonon interaction at 2nd order : IMAGina y shoft of the\nDENominator",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228228,7 +228323,7 @@
"name": "x_abinit_var_enunit",
"description": "ABINIT variable ENergy UNITs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228243,7 +228338,7 @@
"name": "x_abinit_var_eph_extrael",
"description": "ABINIT variable Electron-PHonon: EXTRA ELectrons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228258,7 +228353,7 @@
"name": "x_abinit_var_eph_fermie",
"description": "ABINIT variable Electron-PHonon: Fermi Energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228274,7 +228369,7 @@
"name": "x_abinit_var_eph_fsewin",
"description": "ABINIT variable Electron-Phonon: Fermi Surface Energy WINdow",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228290,7 +228385,7 @@
"name": "x_abinit_var_eph_fsmear",
"description": "ABINIT variable Electron-PHonon: Fermi surface SMEARing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228306,7 +228401,7 @@
"name": "x_abinit_var_eph_intmeth",
"description": "ABINIT variable Electron-Phonon: INTegration METHod",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228321,7 +228416,7 @@
"name": "x_abinit_var_eph_mustar",
"description": "ABINIT variable MU STAR",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228336,7 +228431,7 @@
"name": "x_abinit_var_eph_ngqpt_fine",
"description": "ABINIT variable Number of Grid Q-Points in FINE grid.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228353,7 +228448,7 @@
"name": "x_abinit_var_eshift",
"description": "ABINIT variable Energy SHIFT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228369,7 +228464,7 @@
"name": "x_abinit_var_esmear",
"description": "ABINIT variable Eigenvalue SMEARing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228385,7 +228480,7 @@
"name": "x_abinit_var_exchmix",
"description": "ABINIT variable EXCHange MIXing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228400,7 +228495,7 @@
"name": "x_abinit_var_exchn2n3d",
"description": "ABINIT variable EXCHange N2 and N3 Dimensions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228415,7 +228510,7 @@
"name": "x_abinit_var_extrapwf",
"description": "ABINIT variable flag - EXTRAPolation of the Wave-Functions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228430,7 +228525,7 @@
"name": "x_abinit_var_f4of2_sla",
"description": "ABINIT variable F4 Over F2 ratio of Slater integrals",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228445,7 +228540,7 @@
"name": "x_abinit_var_f6of2_sla",
"description": "ABINIT variable F6 Over F2 ratio of Slater integrals",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228460,7 +228555,7 @@
"name": "x_abinit_var_fband",
"description": "ABINIT variable Factor for the number of BANDs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228475,7 +228570,7 @@
"name": "x_abinit_var_fermie_nest",
"description": "ABINIT variable FERMI Energy for printing the NESTing function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228490,7 +228585,7 @@
"name": "x_abinit_var_fftalg",
"description": "ABINIT variable Fast Fourier Transform ALGorithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228505,7 +228600,7 @@
"name": "x_abinit_var_fftcache",
"description": "ABINIT variable Fast Fourier Transform CACHE size",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228520,7 +228615,7 @@
"name": "x_abinit_var_fftgw",
"description": "ABINIT variable FFT for GW calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228535,7 +228630,7 @@
"name": "x_abinit_var_freqim_alpha",
"description": "ABINIT variable FREQuencies along the IMaginary axis ALPHA parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228550,7 +228645,7 @@
"name": "x_abinit_var_freqremax",
"description": "ABINIT variable FREQuencies along the Real axis MAXimum",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228566,7 +228661,7 @@
"name": "x_abinit_var_freqremin",
"description": "ABINIT variable FREQuencies along the Real axis MINimum",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228582,7 +228677,7 @@
"name": "x_abinit_var_freqspmax",
"description": "ABINIT variable FREQuencies for the SPectral function MAXimum",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228598,7 +228693,7 @@
"name": "x_abinit_var_freqspmin",
"description": "ABINIT variable FREQuencies for the SPectral function MINimum",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228614,7 +228709,7 @@
"name": "x_abinit_var_friction",
"description": "ABINIT variable internal FRICTION coefficient",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228629,7 +228724,7 @@
"name": "x_abinit_var_frzfermi",
"description": "ABINIT variable FReeZe FERMI energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228644,7 +228739,7 @@
"name": "x_abinit_var_fxcartfactor",
"description": "ABINIT variable Forces to (X) CARTesian coordinates FACTOR",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228659,7 +228754,7 @@
"name": "x_abinit_var_ga_algor",
"description": "ABINIT variable Genetic Algorithm selection",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228674,7 +228769,7 @@
"name": "x_abinit_var_ga_fitness",
"description": "ABINIT variable Genetic Algorithm FITNESS function selection",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228689,7 +228784,7 @@
"name": "x_abinit_var_ga_n_rules",
"description": "ABINIT variable Genetic Algorithm Number of RULES",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228704,7 +228799,7 @@
"name": "x_abinit_var_ga_opt_percent",
"description": "ABINIT variable Genetic Algorithm OPTIMAL PERCENT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228719,7 +228814,7 @@
"name": "x_abinit_var_ga_rules",
"description": "ABINIT variable Genetic Algorithm RULES",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228734,7 +228829,7 @@
"name": "x_abinit_var_genafm",
"description": "ABINIT variable GENerator of the translation for Anti-FerroMagnetic space group",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228751,7 +228846,7 @@
"name": "x_abinit_var_get1den",
"description": "ABINIT variable GET the first-order density from _DEN file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228766,7 +228861,7 @@
"name": "x_abinit_var_get1wf",
"description": "ABINIT variable GET the first-order wavefunctions from _1WF file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228781,7 +228876,7 @@
"name": "x_abinit_var_getbscoup",
"description": "ABINIT variable GET the Bethe-Salpeter COUPling block from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228796,7 +228891,7 @@
"name": "x_abinit_var_getbseig",
"description": "ABINIT variable GET the Bethe-Salpeter EIGenstates from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228811,7 +228906,7 @@
"name": "x_abinit_var_getbsreso",
"description": "ABINIT variable GET the Bethe-Salpeter RESOnant block from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228826,7 +228921,7 @@
"name": "x_abinit_var_getcell",
"description": "ABINIT variable GET CELL parameters from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228841,7 +228936,7 @@
"name": "x_abinit_var_getddb",
"description": "ABINIT variable GET the DDB from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228856,7 +228951,7 @@
"name": "x_abinit_var_getddk",
"description": "ABINIT variable GET the ddk wavefunctions from _1WF file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228871,7 +228966,7 @@
"name": "x_abinit_var_getden",
"description": "ABINIT variable GET the DENsity from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228886,7 +228981,7 @@
"name": "x_abinit_var_getgam_eig2nkq",
"description": "ABINIT variable GET the GAMma phonon data EIG2NKQ from dataset",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228901,7 +228996,7 @@
"name": "x_abinit_var_gethaydock",
"description": "ABINIT variable GET the Haydock restart file from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228916,7 +229011,7 @@
"name": "x_abinit_var_getocc",
"description": "ABINIT variable GET OCC parameters from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228931,7 +229026,7 @@
"name": "x_abinit_var_getqps",
"description": "ABINIT variable GET QuasiParticle Structure",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228946,7 +229041,7 @@
"name": "x_abinit_var_getscr",
"description": "ABINIT variable GET SCReening (the inverse dielectric matrix) from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228961,7 +229056,7 @@
"name": "x_abinit_var_getsuscep",
"description": "ABINIT variable GET SUSCEPtibility (the irreducible polarizability) from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228976,7 +229071,7 @@
"name": "x_abinit_var_getvel",
"description": "ABINIT variable GET VEL from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -228991,7 +229086,7 @@
"name": "x_abinit_var_getwfk",
"description": "ABINIT variable Integer that governs the ReaDing of _1WF files",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229006,7 +229101,7 @@
"name": "x_abinit_var_getwfkfine",
"description": "ABINIT variable GET the fine grid wavefunctions from _WFK file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229021,7 +229116,7 @@
"name": "x_abinit_var_getwfq",
"description": "ABINIT variable GET the wavefunctions from _WFQ file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229036,7 +229131,7 @@
"name": "x_abinit_var_getxcart",
"description": "ABINIT variable GET XCART from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229051,7 +229146,7 @@
"name": "x_abinit_var_getxred",
"description": "ABINIT variable GET XRED from ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229066,7 +229161,7 @@
"name": "x_abinit_var_goprecon",
"description": "ABINIT variable Geometry Optimization PRECONditioner equations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229081,7 +229176,7 @@
"name": "x_abinit_var_goprecprm",
"description": "ABINIT variable Geometry Optimization PREconditioner PaRaMeters equations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229098,7 +229193,7 @@
"name": "x_abinit_var_gpu_devices",
"description": "ABINIT variable GPU: choice of DEVICES on one node",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229115,7 +229210,7 @@
"name": "x_abinit_var_gpu_linalg_limit",
"description": "ABINIT variable GPU (Cuda): LINear ALGebra LIMIT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229130,7 +229225,7 @@
"name": "x_abinit_var_gw_customnfreqsp",
"description": "ABINIT variable GW CUSTOM SPectral FREQuencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229145,7 +229240,7 @@
"name": "x_abinit_var_gw_freqsp",
"description": "ABINIT variable GW SPectral FREQuencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229162,7 +229257,7 @@
"name": "x_abinit_var_gw_frqim_inzgrid",
"description": "ABINIT variable Contour Deformation Imaginary Frequencies Inverse Z Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229177,7 +229272,7 @@
"name": "x_abinit_var_gw_frqre_inzgrid",
"description": "ABINIT variable Contour Deformation Real Frequencies Inverse Z Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229192,7 +229287,7 @@
"name": "x_abinit_var_gw_frqre_tangrid",
"description": "ABINIT variable Contour Deformation Use Tangent Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229207,7 +229302,7 @@
"name": "x_abinit_var_gw_invalid_freq",
"description": "ABINIT variable Invalid Frequency for Hybertsen-Louie PPM",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229222,7 +229317,7 @@
"name": "x_abinit_var_gw_nqlwl",
"description": "ABINIT variable GW, Number of Q-points for the Long Wave-Length Limit",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229237,7 +229332,7 @@
"name": "x_abinit_var_gw_nstep",
"description": "ABINIT variable GW Number of self-consistent STEPS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229252,7 +229347,7 @@
"name": "x_abinit_var_gw_qlwl",
"description": "ABINIT variable GW, Q-points for the Long Wave-Length Limit",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229270,7 +229365,7 @@
"name": "x_abinit_var_gw_qprange",
"description": "ABINIT variable GW Policy for K-point and Bands selection",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229285,7 +229380,7 @@
"name": "x_abinit_var_gw_sctype",
"description": "ABINIT variable GW, Self-Consistency TYPE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229300,7 +229395,7 @@
"name": "x_abinit_var_gw_sigxcore",
"description": "ABINIT variable GW, treatment of the ...",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229315,7 +229410,7 @@
"name": "x_abinit_var_gw_toldfeig",
"description": "ABINIT variable GW TOLerance on the DiFference of the EIGenvalues",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229331,7 +229426,7 @@
"name": "x_abinit_var_gwcalctyp",
"description": "ABINIT variable GW CALCulation TYPe",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229346,7 +229441,7 @@
"name": "x_abinit_var_gwcomp",
"description": "ABINIT variable GW COMPletness",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229361,7 +229456,7 @@
"name": "x_abinit_var_gwencomp",
"description": "ABINIT variable GW Energy for COMPletness",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229376,7 +229471,7 @@
"name": "x_abinit_var_gwgamma",
"description": "ABINIT variable GW Gamma",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229391,7 +229486,7 @@
"name": "x_abinit_var_gwls_band_index",
"description": "ABINIT variable GWLS BAND INDEX",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229406,7 +229501,7 @@
"name": "x_abinit_var_gwls_correlation",
"description": "ABINIT variable GWLS CORRELATION",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229421,7 +229516,7 @@
"name": "x_abinit_var_gwls_dielectric_model",
"description": "ABINIT variable GWLS dielectric model",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229436,7 +229531,7 @@
"name": "x_abinit_var_gwls_exchange",
"description": "ABINIT variable GWLS exact EXCHANGE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229451,7 +229546,7 @@
"name": "x_abinit_var_gwls_first_seed",
"description": "ABINIT variable GWLS FIRST SEED vector",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229466,7 +229561,7 @@
"name": "x_abinit_var_gwls_kmax_analytic",
"description": "ABINIT variable GWLS KMAX for the ANALYTIC term",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229481,7 +229576,7 @@
"name": "x_abinit_var_gwls_kmax_complement",
"description": "ABINIT variable GWLS KMAX for the COMPLEMENT space.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229496,7 +229591,7 @@
"name": "x_abinit_var_gwls_kmax_numeric",
"description": "ABINIT variable GWLS KMAX for the NUMERIC term",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229511,7 +229606,7 @@
"name": "x_abinit_var_gwls_kmax_poles",
"description": "ABINIT variable GWLS KMAX for the calculation of the POLES residue",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229526,7 +229621,7 @@
"name": "x_abinit_var_gwls_list_proj_freq",
"description": "ABINIT variable GWLS LIST of the PROJection FREQuencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229543,7 +229638,7 @@
"name": "x_abinit_var_gwls_model_parameter",
"description": "ABINIT variable GWLS model parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229559,7 +229654,7 @@
"name": "x_abinit_var_gwls_n_proj_freq",
"description": "ABINIT variable GWLS Number of PROJection FREQuencies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229574,7 +229669,7 @@
"name": "x_abinit_var_gwls_npt_gauss_quad",
"description": "ABINIT variable GWLS Number of PoinTs to use for the GAUSSian QUADrature",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229589,7 +229684,7 @@
"name": "x_abinit_var_gwls_nseeds",
"description": "ABINIT variable GWLS Number of SEED vectorS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229604,7 +229699,7 @@
"name": "x_abinit_var_gwls_print_debug",
"description": "ABINIT variable GWLS PRINT level for DEBUGging",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229619,7 +229714,7 @@
"name": "x_abinit_var_gwls_recycle",
"description": "ABINIT variable GWLS RECYCLE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229634,7 +229729,7 @@
"name": "x_abinit_var_gwls_second_model_parameter",
"description": "ABINIT variable GWLS second model parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229650,7 +229745,7 @@
"name": "x_abinit_var_gwls_sternheimer_kmax",
"description": "ABINIT variable GWLS Kmax",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229665,7 +229760,7 @@
"name": "x_abinit_var_gwmem",
"description": "ABINIT variable GW MEMory",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229680,7 +229775,7 @@
"name": "x_abinit_var_gwpara",
"description": "ABINIT variable GW PARAllelization level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229695,7 +229790,7 @@
"name": "x_abinit_var_gwrpacorr",
"description": "ABINIT variable GW RPA CORRelation energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229710,7 +229805,7 @@
"name": "x_abinit_var_iatcon",
"description": "ABINIT variable Indices of AToms in CONstraint equations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229728,7 +229823,7 @@
"name": "x_abinit_var_iatfix",
"description": "ABINIT variable Indices of AToms that are FIXed",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229745,7 +229840,7 @@
"name": "x_abinit_var_iatfixx",
"description": "ABINIT variable Indices of AToms that are FIXed along the X direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229762,7 +229857,7 @@
"name": "x_abinit_var_iatfixy",
"description": "ABINIT variable Indices of AToms that are FIXed along the Y direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229779,7 +229874,7 @@
"name": "x_abinit_var_iatfixz",
"description": "ABINIT variable Indices of AToms that are FIXed along the Z direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229796,7 +229891,7 @@
"name": "x_abinit_var_iatsph",
"description": "ABINIT variable Index for the ATomic SPHeres of the atom-projected density-of-\nstates",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229813,7 +229908,7 @@
"name": "x_abinit_var_iboxcut",
"description": "ABINIT variable Integer governing the internal use of BOXCUT - not a very good\nchoice of variable name",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229828,7 +229923,7 @@
"name": "x_abinit_var_icoulomb",
"description": "ABINIT variable Coulomb TReaTMenT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229843,7 +229938,7 @@
"name": "x_abinit_var_icutcoul",
"description": "ABINIT variable Integer that governs the CUT-off for COULomb interaction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229858,7 +229953,7 @@
"name": "x_abinit_var_ieig2rf",
"description": "ABINIT variable Integer for second-order EIGenvalues from Response-Function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229873,7 +229968,7 @@
"name": "x_abinit_var_imgmov",
"description": "ABINIT variable IMaGe MOVEs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229888,7 +229983,7 @@
"name": "x_abinit_var_inclvkb",
"description": "ABINIT variable INCLude VKB",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229903,7 +229998,7 @@
"name": "x_abinit_var_intxc",
"description": "ABINIT variable INTerpolation for eXchange-Correlation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229918,7 +230013,7 @@
"name": "x_abinit_var_iomode",
"description": "ABINIT variable IO MODE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229933,7 +230028,7 @@
"name": "x_abinit_var_ionmov",
"description": "ABINIT variable IONic MOVEs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229948,7 +230043,7 @@
"name": "x_abinit_var_iprcel",
"description": "ABINIT variable Integer for PReConditioning of ELectron response",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229963,7 +230058,7 @@
"name": "x_abinit_var_iprcfc",
"description": "ABINIT variable Integer for PReConditioner of Force Constants",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229978,7 +230073,7 @@
"name": "x_abinit_var_iqpt",
"description": "ABINIT variable Index for QPoinT generation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -229993,7 +230088,7 @@
"name": "x_abinit_var_irandom",
"description": "ABINIT variable Integer for the choice of the RANDOM number generator",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230008,7 +230103,7 @@
"name": "x_abinit_var_ird1den",
"description": "ABINIT variable Integer that governs the ReaDing of 1st-order DEN file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230023,7 +230118,7 @@
"name": "x_abinit_var_ird1wf",
"description": "ABINIT variable Integer that governs the ReaDing of _1WF files",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230038,7 +230133,7 @@
"name": "x_abinit_var_irdbscoup",
"description": "ABINIT variable Integer that governs the ReaDing of COUPling block",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230053,7 +230148,7 @@
"name": "x_abinit_var_irdbseig",
"description": "ABINIT variable Integer that governs the ReaDing of BS_EIG file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230068,7 +230163,7 @@
"name": "x_abinit_var_irdbsreso",
"description": "ABINIT variable Integer that governs the ReaDing of RESOnant block",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230083,7 +230178,7 @@
"name": "x_abinit_var_irdddb",
"description": "ABINIT variable Integer that governs the ReaDing of DDB file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230098,7 +230193,7 @@
"name": "x_abinit_var_irdddk",
"description": "ABINIT variable Integer that governs the ReaDing of DDK wavefunctions, in _1WF\nfiles",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230113,7 +230208,7 @@
"name": "x_abinit_var_irdden",
"description": "ABINIT variable Integer that governs the ReaDing of DEN file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230128,7 +230223,7 @@
"name": "x_abinit_var_irdhaydock",
"description": "ABINIT variable Integer that governs the ReaDing of the HAYDOCK restart file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230143,7 +230238,7 @@
"name": "x_abinit_var_irdqps",
"description": "ABINIT variable Integer that governs the ReaDing of QuasiParticle Structure",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230158,7 +230253,7 @@
"name": "x_abinit_var_irdscr",
"description": "ABINIT variable Integer that governs the ReaDing of the SCReening",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230173,7 +230268,7 @@
"name": "x_abinit_var_irdsuscep",
"description": "ABINIT variable Integer that governs the ReaDing of the SUSCEPtibility",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230188,7 +230283,7 @@
"name": "x_abinit_var_irdvdw",
"description": "ABINIT variable Integer that governs the ReaDing of _VDW files",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230203,7 +230298,7 @@
"name": "x_abinit_var_irdwfk",
"description": "ABINIT variable Integer that governs the ReaDing of _WFK files",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230218,7 +230313,7 @@
"name": "x_abinit_var_irdwfkfine",
"description": "ABINIT variable Integer that governs the ReaDing of the fine grid _WFK files",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230233,7 +230328,7 @@
"name": "x_abinit_var_irdwfq",
"description": "ABINIT variable Integer that governs the ReaDing of _WFQ files",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230248,7 +230343,7 @@
"name": "x_abinit_var_isecur",
"description": "ABINIT variable Integer for level of SECURity choice",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230263,7 +230358,7 @@
"name": "x_abinit_var_istatimg",
"description": "ABINIT variable Integer governing the computation of STATic IMaGes",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230278,7 +230373,7 @@
"name": "x_abinit_var_istatr",
"description": "ABINIT variable Integer for STATus file SHiFT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230293,7 +230388,7 @@
"name": "x_abinit_var_istatshft",
"description": "ABINIT variable Integer for STATus file SHiFT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230308,7 +230403,7 @@
"name": "x_abinit_var_istwfk",
"description": "ABINIT variable Integer for choice of STorage of WaveFunction at each k point",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230325,7 +230420,7 @@
"name": "x_abinit_var_ixc",
"description": "ABINIT variable Integer for eXchange-Correlation choice",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230340,7 +230435,7 @@
"name": "x_abinit_var_ixcpositron",
"description": "ABINIT variable Integer for the eXchange-Correlation applied to the electron-\nPOSITRON interaction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230355,7 +230450,7 @@
"name": "x_abinit_var_jdtset",
"description": "ABINIT variable index -J- for DaTaSETs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230372,7 +230467,7 @@
"name": "x_abinit_var_jellslab",
"description": "ABINIT variable include a JELLium SLAB in the cell",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230387,7 +230482,7 @@
"name": "x_abinit_var_jfielddir",
"description": "ABINIT variable electric/displacement FIELD DIRection",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230404,7 +230499,7 @@
"name": "x_abinit_var_jpawu",
"description": "ABINIT variable value of J for PAW+U",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230422,7 +230517,7 @@
"name": "x_abinit_var_kberry",
"description": "ABINIT variable K wavevectors for BERRY phase computation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230440,7 +230535,7 @@
"name": "x_abinit_var_kpt",
"description": "ABINIT variable K - PoinTs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230458,7 +230553,7 @@
"name": "x_abinit_var_kptbounds",
"description": "ABINIT variable K PoinTs BOUNDarieS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230476,7 +230571,7 @@
"name": "x_abinit_var_kptgw",
"description": "ABINIT variable K-PoinTs for GW calculations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230494,7 +230589,7 @@
"name": "x_abinit_var_kptnrm",
"description": "ABINIT variable K - PoinTs NoRMalization",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230509,7 +230604,7 @@
"name": "x_abinit_var_kptns",
"description": "ABINIT variable K-PoinTs re-Normalized and Shifted",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230527,7 +230622,7 @@
"name": "x_abinit_var_kptopt",
"description": "ABINIT variable KPoinTs OPTion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230542,7 +230637,7 @@
"name": "x_abinit_var_kptrlatt",
"description": "ABINIT variable K - PoinTs grid : Real space LATTice",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230560,7 +230655,7 @@
"name": "x_abinit_var_kptrlen",
"description": "ABINIT variable K - PoinTs grid : Real space LENgth",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230575,7 +230670,7 @@
"name": "x_abinit_var_kssform",
"description": "ABINIT variable Kohn Sham Structure file FORMat",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230590,7 +230685,7 @@
"name": "x_abinit_var_lexexch",
"description": "ABINIT variable value of angular momentum L for EXact EXCHange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230607,7 +230702,7 @@
"name": "x_abinit_var_localrdwf",
"description": "ABINIT variable LOCAL ReaD WaveFunctions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230622,7 +230717,7 @@
"name": "x_abinit_var_lotf_classic",
"description": "ABINIT variable LOTF classic model for Glue model",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230637,7 +230732,7 @@
"name": "x_abinit_var_lotf_nitex",
"description": "ABINIT variable LOTF number of iterations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230652,7 +230747,7 @@
"name": "x_abinit_var_lotf_nneigx",
"description": "ABINIT variable LOTF max number of neighbours",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230667,7 +230762,7 @@
"name": "x_abinit_var_lotf_version",
"description": "ABINIT variable LOTF version of MD algorithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230682,7 +230777,7 @@
"name": "x_abinit_var_lpawu",
"description": "ABINIT variable value of angular momentum L for PAW+U",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230699,7 +230794,7 @@
"name": "x_abinit_var_macro_uj",
"description": "ABINIT variable Macro variable that activates the determination of the U and J\nparameter (for the PAW+U calculations)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230714,7 +230809,7 @@
"name": "x_abinit_var_magcon_lambda",
"description": "ABINIT variable MAGnetization CONstraint LAMBDA parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230729,7 +230824,7 @@
"name": "x_abinit_var_magconon",
"description": "ABINIT variable turn MAGnetization CONstraint ON",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230744,7 +230839,7 @@
"name": "x_abinit_var_max_ncpus",
"description": "ABINIT variable MAXimum Number of CPUS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230759,7 +230854,7 @@
"name": "x_abinit_var_maxestep",
"description": "ABINIT variable MAXimum Electric field STEP",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230774,7 +230869,7 @@
"name": "x_abinit_var_maxnsym",
"description": "ABINIT variable MAXimum Number of SYMetries",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230789,7 +230884,7 @@
"name": "x_abinit_var_mband",
"description": "ABINIT variable Maximum number of BANDs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230804,7 +230899,7 @@
"name": "x_abinit_var_mbpt_sciss",
"description": "ABINIT variable Many Body Perturbation Theory SCISSor operator",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230820,7 +230915,7 @@
"name": "x_abinit_var_mdf_epsinf",
"description": "ABINIT variable Model dielectric function, epsilon infinity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230835,7 +230930,7 @@
"name": "x_abinit_var_mdtemp",
"description": "ABINIT variable Molecular Dynamics Temperatures",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230852,7 +230947,7 @@
"name": "x_abinit_var_mdwall",
"description": "ABINIT variable Molecular Dynamics WALL location",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230867,7 +230962,7 @@
"name": "x_abinit_var_mem_test",
"description": "ABINIT variable MEMory TEST",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230882,7 +230977,7 @@
"name": "x_abinit_var_mep_mxstep",
"description": "ABINIT variable Minimal Energy Path search: MaXimum allowed STEP size",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230898,7 +230993,7 @@
"name": "x_abinit_var_mep_solver",
"description": "ABINIT variable Minimal Energy Path ordinary differential equation SOLVER",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230913,7 +231008,7 @@
"name": "x_abinit_var_mgfft",
"description": "ABINIT variable Maximum of nGFFT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230928,7 +231023,7 @@
"name": "x_abinit_var_mgfftdg",
"description": "ABINIT variable Maximum of nGFFT for the Double Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230943,7 +231038,7 @@
"name": "x_abinit_var_mixalch",
"description": "ABINIT variable MIXing coefficients for ALCHemical potentials",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230961,7 +231056,7 @@
"name": "x_abinit_var_mpw",
"description": "ABINIT variable Maximum number of Plane Waves",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230976,7 +231071,7 @@
"name": "x_abinit_var_mqgrid",
"description": "ABINIT variable Maximum number of Q-space GRID points for pseudopotentials",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -230991,7 +231086,7 @@
"name": "x_abinit_var_mqgriddg",
"description": "ABINIT variable Maximum number of Q-wavevectors for the 1-dimensional GRID for\nthe Double Grid in PAW",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231006,7 +231101,7 @@
"name": "x_abinit_var_natcon",
"description": "ABINIT variable Number of AToms in CONstraint equations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231023,7 +231118,7 @@
"name": "x_abinit_var_natfix",
"description": "ABINIT variable Number of Atoms that are FIXed",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231038,7 +231133,7 @@
"name": "x_abinit_var_natfixx",
"description": "ABINIT variable Number of Atoms that are FIXed along the X direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231053,7 +231148,7 @@
"name": "x_abinit_var_natfixy",
"description": "ABINIT variable Number of Atoms that are FIXed along the Y direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231068,7 +231163,7 @@
"name": "x_abinit_var_natfixz",
"description": "ABINIT variable Number of Atoms that are FIXed along the Z direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231083,7 +231178,7 @@
"name": "x_abinit_var_natom",
"description": "ABINIT variable Number of ATOMs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231098,7 +231193,7 @@
"name": "x_abinit_var_natpawu",
"description": "ABINIT variable Number of AToms on which PAW+U is applied",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231113,7 +231208,7 @@
"name": "x_abinit_var_natrd",
"description": "ABINIT variable Number of AToms ReaD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231128,7 +231223,7 @@
"name": "x_abinit_var_natsph",
"description": "ABINIT variable Number of ATomic SPHeres for the atom-projected density-of-states",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231143,7 +231238,7 @@
"name": "x_abinit_var_natsph_extra",
"description": "ABINIT variable Number of ATomic SPHeres for the l-projected density-of-states in\nEXTRA set",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231158,7 +231253,7 @@
"name": "x_abinit_var_natvshift",
"description": "ABINIT variable Number of ATomic potential (V) energy SHIFTs (per atom)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231173,7 +231268,7 @@
"name": "x_abinit_var_nband",
"description": "ABINIT variable Number of BANDs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231191,7 +231286,7 @@
"name": "x_abinit_var_nbandhf",
"description": "ABINIT variable Number of BANDs for Fock exact exchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231206,7 +231301,7 @@
"name": "x_abinit_var_nbandkss",
"description": "ABINIT variable Number of BANDs in the KSS file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231221,7 +231316,7 @@
"name": "x_abinit_var_nbdblock",
"description": "ABINIT variable Number of BanDs in a BLOCK",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231236,7 +231331,7 @@
"name": "x_abinit_var_nbdbuf",
"description": "ABINIT variable Number of BanDs for the BUFfer",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231251,7 +231346,7 @@
"name": "x_abinit_var_nberry",
"description": "ABINIT variable Number of BERRY phase computations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231266,7 +231361,7 @@
"name": "x_abinit_var_nc_xccc_gspace",
"description": "ABINIT variable Norm-Conserving, use XC Core-Correction in G-space",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231281,7 +231376,7 @@
"name": "x_abinit_var_nconeq",
"description": "ABINIT variable Number of CONstraint EQuations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231296,7 +231391,7 @@
"name": "x_abinit_var_nctime",
"description": "ABINIT variable NetCdf TIME between output of molecular dynamics informations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231311,7 +231406,7 @@
"name": "x_abinit_var_ndivk",
"description": "ABINIT variable Number of DIVisions of K lines",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231328,7 +231423,7 @@
"name": "x_abinit_var_ndivsm",
"description": "ABINIT variable Number of DIVisions for the SMallest segment",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231343,7 +231438,7 @@
"name": "x_abinit_var_ndtset",
"description": "ABINIT variable Number of DaTaSETs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231358,7 +231453,7 @@
"name": "x_abinit_var_ndynimage",
"description": "ABINIT variable Number of DYNamical IMAGEs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231373,7 +231468,7 @@
"name": "x_abinit_var_neb_algo",
"description": "ABINIT variable Nudged Elastic Band ALGOrithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231388,7 +231483,7 @@
"name": "x_abinit_var_neb_spring",
"description": "ABINIT variable Nudged Elastic Band: SPRING constant",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231405,7 +231500,7 @@
"name": "x_abinit_var_nelect",
"description": "ABINIT variable Number of ELECTrons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231420,7 +231515,7 @@
"name": "x_abinit_var_nfft",
"description": "ABINIT variable Number of FFT points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231435,7 +231530,7 @@
"name": "x_abinit_var_nfftdg",
"description": "ABINIT variable Number of FFT points for the Double Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231450,7 +231545,7 @@
"name": "x_abinit_var_nfreqim",
"description": "ABINIT variable Number of FREQuencies along the IMaginary axis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231465,7 +231560,7 @@
"name": "x_abinit_var_nfreqmidm",
"description": "ABINIT variable Nth FREQuencey Moment of the Imaginary part of the Dielectric\nMatrix",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231480,7 +231575,7 @@
"name": "x_abinit_var_nfreqre",
"description": "ABINIT variable Number of FREQuencies along the REal axis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231495,7 +231590,7 @@
"name": "x_abinit_var_nfreqsp",
"description": "ABINIT variable Number of FREQuencies for the SPectral function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231510,7 +231605,7 @@
"name": "x_abinit_var_ngfft",
"description": "ABINIT variable Number of Grid points for Fast Fourier Transform",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231527,7 +231622,7 @@
"name": "x_abinit_var_ngfftdg",
"description": "ABINIT variable Number of Grid points for Fast Fourier Transform : Double Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231544,7 +231639,7 @@
"name": "x_abinit_var_ngkpt",
"description": "ABINIT variable Number of Grid points for K PoinTs generation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231561,7 +231656,7 @@
"name": "x_abinit_var_ngqpt",
"description": "ABINIT variable Number of Grid pointsfor Q PoinTs generation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231578,7 +231673,7 @@
"name": "x_abinit_var_nimage",
"description": "ABINIT variable Number of IMAGEs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231593,7 +231688,7 @@
"name": "x_abinit_var_nkpt",
"description": "ABINIT variable Number of K - Points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231608,7 +231703,7 @@
"name": "x_abinit_var_nkptgw",
"description": "ABINIT variable Number of K-PoinTs for GW corrections",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231623,7 +231718,7 @@
"name": "x_abinit_var_nkpthf",
"description": "ABINIT variable Number of K - Points for Fock exact exchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231638,7 +231733,7 @@
"name": "x_abinit_var_nline",
"description": "ABINIT variable Number of LINE minimisations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231653,7 +231748,7 @@
"name": "x_abinit_var_nloc_alg",
"description": "ABINIT variable Non LOCal ALGorithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231668,7 +231763,7 @@
"name": "x_abinit_var_nloc_mem",
"description": "ABINIT variable Non LOCal MEMOry",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231683,7 +231778,7 @@
"name": "x_abinit_var_nnos",
"description": "ABINIT variable Number of nose masses",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231698,7 +231793,7 @@
"name": "x_abinit_var_nnsclo",
"description": "ABINIT variable Number of Non-Self Consistent LOops",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231713,7 +231808,7 @@
"name": "x_abinit_var_nnsclohf",
"description": "ABINIT variable Number of Non-Self Consistent LOops for Fock exact exchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231728,7 +231823,7 @@
"name": "x_abinit_var_nobj",
"description": "ABINIT variable Number of OBJects",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231743,7 +231838,7 @@
"name": "x_abinit_var_nomegasf",
"description": "ABINIT variable Number of OMEGA to evaluate the Spectral Function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231759,7 +231854,7 @@
"name": "x_abinit_var_nomegasi",
"description": "ABINIT variable Number of OMEGA(S) along the Imaginary axis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231774,7 +231869,7 @@
"name": "x_abinit_var_nomegasrd",
"description": "ABINIT variable Number of OMEGA to evaluate the Sigma Real axis Derivative",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231789,7 +231884,7 @@
"name": "x_abinit_var_normpawu",
"description": "ABINIT variable NORMalize atomic PAW+U projector",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231806,7 +231901,7 @@
"name": "x_abinit_var_noseinert",
"description": "ABINIT variable NOSE thermostat INERTia factor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231821,7 +231916,7 @@
"name": "x_abinit_var_np_slk",
"description": "ABINIT variable Number of mpi Processors used for ScaLapacK calls",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231836,7 +231931,7 @@
"name": "x_abinit_var_npband",
"description": "ABINIT variable Number of Processors at the BAND level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231851,7 +231946,7 @@
"name": "x_abinit_var_npfft",
"description": "ABINIT variable Number of Processors at the FFT level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231866,7 +231961,7 @@
"name": "x_abinit_var_nphf",
"description": "ABINIT variable Number of Processors for Fock exact exchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231881,7 +231976,7 @@
"name": "x_abinit_var_npimage",
"description": "ABINIT variable Number of Processors at the IMAGE level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231896,7 +231991,7 @@
"name": "x_abinit_var_npkpt",
"description": "ABINIT variable Number of Processors at the K-Point Level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231911,7 +232006,7 @@
"name": "x_abinit_var_nppert",
"description": "ABINIT variable Number of Processors at the PERTurbation level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231926,7 +232021,7 @@
"name": "x_abinit_var_npsp",
"description": "ABINIT variable Number of PSeudoPotentials",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231941,7 +232036,7 @@
"name": "x_abinit_var_npspalch",
"description": "ABINIT variable Number of PSeudoPotentials that are \"ALCHemical\"",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231956,7 +232051,7 @@
"name": "x_abinit_var_npspinor",
"description": "ABINIT variable Number of Processors at the SPINOR level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231971,7 +232066,7 @@
"name": "x_abinit_var_npulayit",
"description": "ABINIT variable Number of PULAY ITerations for SC mixing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -231986,7 +232081,7 @@
"name": "x_abinit_var_npvel",
"description": "ABINIT variable Number of Particle VELocities",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232001,7 +232096,7 @@
"name": "x_abinit_var_npweps",
"description": "ABINIT variable Number of PlaneWaves for EPSilon (the dielectric matrix)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232016,7 +232111,7 @@
"name": "x_abinit_var_npwkss",
"description": "ABINIT variable Number of PlaneWaves in the KSS file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232031,7 +232126,7 @@
"name": "x_abinit_var_npwsigx",
"description": "ABINIT variable Number of PlaneWaves for SIGma eXchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232046,7 +232141,7 @@
"name": "x_abinit_var_npwwfn",
"description": "ABINIT variable Number of PlaneWaves for WaveFunctioNs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232061,7 +232156,7 @@
"name": "x_abinit_var_nqpt",
"description": "ABINIT variable Number of Q - POINTs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232076,7 +232171,7 @@
"name": "x_abinit_var_nqptdm",
"description": "ABINIT variable Number of Q-PoinTs for the Dielectric Matrix",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232091,7 +232186,7 @@
"name": "x_abinit_var_nscforder",
"description": "ABINIT variable SCaling Function ORDER",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232106,7 +232201,7 @@
"name": "x_abinit_var_nshiftk",
"description": "ABINIT variable Number of SHIFTs for K point grids",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232121,7 +232216,7 @@
"name": "x_abinit_var_nshiftq",
"description": "ABINIT variable Number of SHIFTs for Q point grids",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232136,7 +232231,7 @@
"name": "x_abinit_var_nspden",
"description": "ABINIT variable Number of SPin-DENsity components",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232151,7 +232246,7 @@
"name": "x_abinit_var_nspinor",
"description": "ABINIT variable Number of SPINORial components of the wavefunctions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232166,7 +232261,7 @@
"name": "x_abinit_var_nsppol",
"description": "ABINIT variable Number of SPin POLarization",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232181,7 +232276,7 @@
"name": "x_abinit_var_nstep",
"description": "ABINIT variable Number of (non-)self-consistent field STEPS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232196,7 +232291,7 @@
"name": "x_abinit_var_nsym",
"description": "ABINIT variable Number of SYMmetry operations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232211,7 +232306,7 @@
"name": "x_abinit_var_ntime",
"description": "ABINIT variable Number of TIME steps",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232226,7 +232321,7 @@
"name": "x_abinit_var_ntimimage",
"description": "ABINIT variable Number of TIME steps for IMAGE propagation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232241,7 +232336,7 @@
"name": "x_abinit_var_ntypalch",
"description": "ABINIT variable Number of TYPe of atoms that are \"ALCHemical\"",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232256,7 +232351,7 @@
"name": "x_abinit_var_ntypat",
"description": "ABINIT variable Number of TYPEs of atoms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232271,7 +232366,7 @@
"name": "x_abinit_var_ntyppure",
"description": "ABINIT variable Number of TYPe of atoms that are \"PURe\"",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232286,7 +232381,7 @@
"name": "x_abinit_var_nucdipmom",
"description": "ABINIT variable NUClear DIPole MOMents",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232304,7 +232399,7 @@
"name": "x_abinit_var_nwfshist",
"description": "ABINIT variable Number of WaveFunctionS HISTory",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232319,7 +232414,7 @@
"name": "x_abinit_var_objaat",
"description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232336,7 +232431,7 @@
"name": "x_abinit_var_objaax",
"description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232352,7 +232447,7 @@
"name": "x_abinit_var_objan",
"description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232367,7 +232462,7 @@
"name": "x_abinit_var_objarf",
"description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232382,7 +232477,7 @@
"name": "x_abinit_var_objaro",
"description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232397,7 +232492,7 @@
"name": "x_abinit_var_objatr",
"description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232413,7 +232508,7 @@
"name": "x_abinit_var_objbat",
"description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232428,7 +232523,7 @@
"name": "x_abinit_var_objbax",
"description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232444,7 +232539,7 @@
"name": "x_abinit_var_objbn",
"description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232459,7 +232554,7 @@
"name": "x_abinit_var_objbrf",
"description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232474,7 +232569,7 @@
"name": "x_abinit_var_objbro",
"description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232489,7 +232584,7 @@
"name": "x_abinit_var_objbtr",
"description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232505,7 +232600,7 @@
"name": "x_abinit_var_occ",
"description": "ABINIT variable OCCupation numbers",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232522,7 +232617,7 @@
"name": "x_abinit_var_occopt",
"description": "ABINIT variable OCCupation OPTion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232537,7 +232632,7 @@
"name": "x_abinit_var_omegasimax",
"description": "ABINIT variable OMEGA to evaluate Sigma along the Imaginary axis D: MAXimal value",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232553,7 +232648,7 @@
"name": "x_abinit_var_omegasrdmax",
"description": "ABINIT variable OMEGA to evaluate the Sigma Real axis Derivative : MAXimal value",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232569,7 +232664,7 @@
"name": "x_abinit_var_optcell",
"description": "ABINIT variable OPTimize the CELL shape and dimensions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232584,7 +232679,7 @@
"name": "x_abinit_var_optdriver",
"description": "ABINIT variable OPTions for the DRIVER",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232599,7 +232694,7 @@
"name": "x_abinit_var_optforces",
"description": "ABINIT variable OPTions for the calculation of FORCES",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232614,7 +232709,7 @@
"name": "x_abinit_var_optnlxccc",
"description": "ABINIT variable OPTion for the calculation of Non-Linear eXchange-Correlation Core\nCorrection",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232629,7 +232724,7 @@
"name": "x_abinit_var_optstress",
"description": "ABINIT variable OPTion for the computation of STRess",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232644,7 +232739,7 @@
"name": "x_abinit_var_ortalg",
"description": "ABINIT variable ORThogonalisation ALGorithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232659,7 +232754,7 @@
"name": "x_abinit_var_papiopt",
"description": "ABINIT variable PAPI OPTion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232674,7 +232769,7 @@
"name": "x_abinit_var_paral_atom",
"description": "ABINIT variable activate PARALelization over (paw) ATOMic sites",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232689,7 +232784,7 @@
"name": "x_abinit_var_paral_kgb",
"description": "ABINIT variable activate PARALelization over K-point, G-vectors and Bands",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232704,7 +232799,7 @@
"name": "x_abinit_var_paral_rf",
"description": "ABINIT variable activate PARALlelization over Response Function perturbations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232719,7 +232814,7 @@
"name": "x_abinit_var_pawcpxocc",
"description": "ABINIT variable PAW - use ComPleX rhoij OCCupancies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232734,7 +232829,7 @@
"name": "x_abinit_var_pawcross",
"description": "ABINIT variable PAW - add CROSS term in oscillator strengths",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232749,7 +232844,7 @@
"name": "x_abinit_var_pawecutdg",
"description": "ABINIT variable PAW - Energy CUToff for the Double Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232765,7 +232860,7 @@
"name": "x_abinit_var_pawfatbnd",
"description": "ABINIT variable PAW: print band structure in the FAT-BaND representation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232780,7 +232875,7 @@
"name": "x_abinit_var_pawlcutd",
"description": "ABINIT variable PAW - L angular momentum used to CUT the development in moments of\nthe Densitites",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232795,7 +232890,7 @@
"name": "x_abinit_var_pawlmix",
"description": "ABINIT variable PAW - maximum L used in the spherical part MIXing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232810,7 +232905,7 @@
"name": "x_abinit_var_pawmixdg",
"description": "ABINIT variable PAW - MIXing is done (or not) on the (fine) Double Grid",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232825,7 +232920,7 @@
"name": "x_abinit_var_pawnhatxc",
"description": "ABINIT variable PAW - Flag for exact computation of gradients of NHAT density in\neXchange-Correlation.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232840,7 +232935,7 @@
"name": "x_abinit_var_pawnphi",
"description": "ABINIT variable PAW - Number of PHI angles used to discretize the sphere around\neach atom.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232855,7 +232950,7 @@
"name": "x_abinit_var_pawntheta",
"description": "ABINIT variable PAW - Number of THETA angles used to discretize the sphere around\neach atom.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232870,7 +232965,7 @@
"name": "x_abinit_var_pawnzlm",
"description": "ABINIT variable PAW - only compute Non-Zero LM-moments of the contributions to the\ndensity from the spheres",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232885,7 +232980,7 @@
"name": "x_abinit_var_pawoptmix",
"description": "ABINIT variable PAW - OPTion for the MIXing of the spherical part",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232900,7 +232995,7 @@
"name": "x_abinit_var_pawoptosc",
"description": "ABINIT variable PAW - OPTion for the computation of the OSCillator matrix elements",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232915,7 +233010,7 @@
"name": "x_abinit_var_pawovlp",
"description": "ABINIT variable PAW - spheres OVerLap allowed (in percentage)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232930,7 +233025,7 @@
"name": "x_abinit_var_pawprt_b",
"description": "ABINIT variable PAW print band",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232945,7 +233040,7 @@
"name": "x_abinit_var_pawprt_k",
"description": "ABINIT variable PAW print k-point",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232960,7 +233055,7 @@
"name": "x_abinit_var_pawprtden",
"description": "ABINIT variable PAW: PRinT total physical electron DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232975,7 +233070,7 @@
"name": "x_abinit_var_pawprtdos",
"description": "ABINIT variable PAW: PRinT partial DOS contributions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -232990,7 +233085,7 @@
"name": "x_abinit_var_pawprtvol",
"description": "ABINIT variable PAW: PRinT VOLume",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233005,7 +233100,7 @@
"name": "x_abinit_var_pawprtwf",
"description": "ABINIT variable PAW: PRinT WaveFunctions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233020,7 +233115,7 @@
"name": "x_abinit_var_pawspnorb",
"description": "ABINIT variable PAW - option for SPiN-ORBit coupling",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233035,7 +233130,7 @@
"name": "x_abinit_var_pawstgylm",
"description": "ABINIT variable PAW - option for the STorage of G_l(r).YLM(r)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233050,7 +233145,7 @@
"name": "x_abinit_var_pawsushat",
"description": "ABINIT variable PAW - SUSceptibility, inclusion of HAT (compensation charge)\ncontribution",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233065,7 +233160,7 @@
"name": "x_abinit_var_pawujat",
"description": "ABINIT variable PAW+macro_UJ, ATom number",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233080,7 +233175,7 @@
"name": "x_abinit_var_pawujrad",
"description": "ABINIT variable PAW+macro_UJ, sphere RADius",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233095,7 +233190,7 @@
"name": "x_abinit_var_pawujv",
"description": "ABINIT variable PAW+macro_UJ, potential shift (V)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233110,7 +233205,7 @@
"name": "x_abinit_var_pawusecp",
"description": "ABINIT variable PAW - option for the USE of CPrj in memory (cprj=WF projected with\nNL projector)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233125,7 +233220,7 @@
"name": "x_abinit_var_pawxcdev",
"description": "ABINIT variable PAW - choice for eXchange-Correlation DEVelopment (spherical part)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233140,7 +233235,7 @@
"name": "x_abinit_var_ph_intmeth",
"description": "ABINIT variable PHonon: INTegration METHod",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233155,7 +233250,7 @@
"name": "x_abinit_var_ph_ndivsm",
"description": "ABINIT variable PHonon: number of divisions for sampling the smallest segment",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233170,7 +233265,7 @@
"name": "x_abinit_var_ph_ngqpt",
"description": "ABINIT variable PHonon: Number of Grid points for Q-PoinT mesh.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233187,7 +233282,7 @@
"name": "x_abinit_var_ph_nqpath",
"description": "ABINIT variable PHonon: numer of Q-points defining the PATH",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233202,7 +233297,7 @@
"name": "x_abinit_var_ph_nqshift",
"description": "ABINIT variable PHonons: Number of q-SHIFTs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233217,7 +233312,7 @@
"name": "x_abinit_var_ph_qpath",
"description": "ABINIT variable Phonon: Q-PATH",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233235,7 +233330,7 @@
"name": "x_abinit_var_ph_qshift",
"description": "ABINIT variable PHONONS: Q-SHIFTs for mesh.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233253,7 +233348,7 @@
"name": "x_abinit_var_ph_smear",
"description": "ABINIT variable PHonon: SMEARing factor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233269,7 +233364,7 @@
"name": "x_abinit_var_ph_wstep",
"description": "ABINIT variable PHonons: frequency STEP.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233285,7 +233380,7 @@
"name": "x_abinit_var_pimass",
"description": "ABINIT variable Path Integral fictitious MASSes",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233302,7 +233397,7 @@
"name": "x_abinit_var_pitransform",
"description": "ABINIT variable Path Integral coordinate TRANSFORMation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233317,7 +233412,7 @@
"name": "x_abinit_var_plowan_bandf",
"description": "ABINIT variable Projected Local Orbital WANnier functions Initial BAND",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233332,7 +233427,7 @@
"name": "x_abinit_var_plowan_bandi",
"description": "ABINIT variable Projected Local Orbital WANnier functions Initial BAND",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233347,7 +233442,7 @@
"name": "x_abinit_var_plowan_compute",
"description": "ABINIT variable Projected Local Orbital WANnier functions COMPUTATION",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233362,7 +233457,7 @@
"name": "x_abinit_var_plowan_iatom",
"description": "ABINIT variable Projected Local Orbital WANnier functions, ATOM Index",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233377,7 +233472,7 @@
"name": "x_abinit_var_plowan_it",
"description": "ABINIT variable Projected Local Orbital WANnier functions, Index of Translation.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233395,7 +233490,7 @@
"name": "x_abinit_var_plowan_lcalc",
"description": "ABINIT variable Projected Local Orbital WANnier functions, L values to use for\nCALCulation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233412,7 +233507,7 @@
"name": "x_abinit_var_plowan_natom",
"description": "ABINIT variable Projected Local Orbital WANnier functions, Number of ATOMs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233427,7 +233522,7 @@
"name": "x_abinit_var_plowan_nbl",
"description": "ABINIT variable Projected Local Orbital WANnier functions, NumBer of L values",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233444,7 +233539,7 @@
"name": "x_abinit_var_plowan_nt",
"description": "ABINIT variable Projected Local Orbital WANnier functions, Number of Translation\non which the real space values ofenergy are computed",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233459,7 +233554,7 @@
"name": "x_abinit_var_plowan_projcalc",
"description": "ABINIT variable Projected Local Orbital WANnier functions, PROJectors values to\nuse for CALCulation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233476,7 +233571,7 @@
"name": "x_abinit_var_plowan_realspace",
"description": "ABINIT variable Projected Local Orbital WANnier functions, activate REAL SPACE\ncalculation.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233491,7 +233586,7 @@
"name": "x_abinit_var_polcen",
"description": "ABINIT variable POLarization for Centrosymmetric geometry",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233508,7 +233603,7 @@
"name": "x_abinit_var_posdoppler",
"description": "ABINIT variable POSitron computation of DOPPLER broadening",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233523,7 +233618,7 @@
"name": "x_abinit_var_positron",
"description": "ABINIT variable POSITRON calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233538,7 +233633,7 @@
"name": "x_abinit_var_posnstep",
"description": "ABINIT variable POSitron calculation: max. Number of STEPs for the two-component\nDFT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233553,7 +233648,7 @@
"name": "x_abinit_var_posocc",
"description": "ABINIT variable POSitron calculation: OCCupation number for the positron",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233568,7 +233663,7 @@
"name": "x_abinit_var_postoldfe",
"description": "ABINIT variable POSITRON calculation: TOLerance on the DiFference of total Energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233584,7 +233679,7 @@
"name": "x_abinit_var_postoldff",
"description": "ABINIT variable POSitron calculation: TOLerance on the DiFference of Forces",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233599,7 +233694,7 @@
"name": "x_abinit_var_ppmfrq",
"description": "ABINIT variable Plasmon Pole Model FReQuency",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233615,7 +233710,7 @@
"name": "x_abinit_var_ppmodel",
"description": "ABINIT variable Plasmon Pole MODEL",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233630,7 +233725,7 @@
"name": "x_abinit_var_prepanl",
"description": "ABINIT variable PREPAre Non-Linear response calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233645,7 +233740,7 @@
"name": "x_abinit_var_prepgkk",
"description": "ABINIT variable PREPAre GKK calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233660,7 +233755,7 @@
"name": "x_abinit_var_prepscphon",
"description": "ABINIT variable PREPare Self-Consistent PHONon calculation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233675,7 +233770,7 @@
"name": "x_abinit_var_prt1dm",
"description": "ABINIT variable PRinT 1-DiMensional potential and density",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233690,7 +233785,7 @@
"name": "x_abinit_var_prtatlist",
"description": "ABINIT variable PRinT by ATom LIST of ATom",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233705,7 +233800,7 @@
"name": "x_abinit_var_prtbbb",
"description": "ABINIT variable PRinT Band-By-Band decomposition",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233720,7 +233815,7 @@
"name": "x_abinit_var_prtbltztrp",
"description": "ABINIT variable PRinT output for BoLTZTRaP code",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233735,7 +233830,7 @@
"name": "x_abinit_var_prtcif",
"description": "ABINIT variable PRinT Crystallographic Information File",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233750,7 +233845,7 @@
"name": "x_abinit_var_prtden",
"description": "ABINIT variable PRinT the DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233765,7 +233860,7 @@
"name": "x_abinit_var_prtdensph",
"description": "ABINIT variable PRinT integral of DENsity inside atomic SPHeres",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233780,7 +233875,7 @@
"name": "x_abinit_var_prtdipole",
"description": "ABINIT variable PRinT DIPOLE",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233795,7 +233890,7 @@
"name": "x_abinit_var_prtdos",
"description": "ABINIT variable PRinT the Density Of States",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233810,7 +233905,7 @@
"name": "x_abinit_var_prtdosm",
"description": "ABINIT variable PRinT the Density Of States with M decomposition",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233825,7 +233920,7 @@
"name": "x_abinit_var_prtefg",
"description": "ABINIT variable PRint Electric Field Gradient",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233840,7 +233935,7 @@
"name": "x_abinit_var_prteig",
"description": "ABINIT variable PRinT EIGenenergies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233855,7 +233950,7 @@
"name": "x_abinit_var_prtelf",
"description": "ABINIT variable PRinT Electron Localization Function (ELF)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233870,7 +233965,7 @@
"name": "x_abinit_var_prtfc",
"description": "ABINIT variable PRinT Fermi Contact term",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233885,7 +233980,7 @@
"name": "x_abinit_var_prtfsurf",
"description": "ABINIT variable PRinT Fermi SURFace file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233900,7 +233995,7 @@
"name": "x_abinit_var_prtgden",
"description": "ABINIT variable PRinT the Gradient of electron DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233915,7 +234010,7 @@
"name": "x_abinit_var_prtgeo",
"description": "ABINIT variable PRinT the GEOmetry analysis",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233930,7 +234025,7 @@
"name": "x_abinit_var_prtgkk",
"description": "ABINIT variable PRinT the GKK matrix elements file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233945,7 +234040,7 @@
"name": "x_abinit_var_prtgsr",
"description": "ABINIT variable PRinT the GSR file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233960,7 +234055,7 @@
"name": "x_abinit_var_prtkden",
"description": "ABINIT variable PRinT the Kinetic energy DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233975,7 +234070,7 @@
"name": "x_abinit_var_prtkpt",
"description": "ABINIT variable PRinT the K-PoinTs sets",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -233990,7 +234085,7 @@
"name": "x_abinit_var_prtlden",
"description": "ABINIT variable PRinT the Laplacian of electron DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234005,7 +234100,7 @@
"name": "x_abinit_var_prtnabla",
"description": "ABINIT variable PRint NABLA",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234020,7 +234115,7 @@
"name": "x_abinit_var_prtnest",
"description": "ABINIT variable PRinT NESTing function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234035,7 +234130,7 @@
"name": "x_abinit_var_prtposcar",
"description": "ABINIT variable PRinT POSCAR file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234050,7 +234145,7 @@
"name": "x_abinit_var_prtpot",
"description": "ABINIT variable PRinT V_XC",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234065,7 +234160,7 @@
"name": "x_abinit_var_prtpsps",
"description": "ABINIT variable PRint the PSPS file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234080,7 +234175,7 @@
"name": "x_abinit_var_prtspcur",
"description": "ABINIT variable PRinT the SPin CURrent density",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234095,7 +234190,7 @@
"name": "x_abinit_var_prtstm",
"description": "ABINIT variable PRinT the STM density",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234110,7 +234205,7 @@
"name": "x_abinit_var_prtsuscep",
"description": "ABINIT variable PRinT the SUSCEPtibility file (the irreducible polarizability)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234125,7 +234220,7 @@
"name": "x_abinit_var_prtvclmb",
"description": "ABINIT variable PRinT V CouLoMB",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234140,7 +234235,7 @@
"name": "x_abinit_var_prtvdw",
"description": "ABINIT variable PRinT Van Der Waals file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234155,7 +234250,7 @@
"name": "x_abinit_var_prtvha",
"description": "ABINIT variable PRinT V_HArtree",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234170,7 +234265,7 @@
"name": "x_abinit_var_prtvhxc",
"description": "ABINIT variable PRinT V_HXC",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234185,7 +234280,7 @@
"name": "x_abinit_var_prtvol",
"description": "ABINIT variable PRinT VOLume",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234200,7 +234295,7 @@
"name": "x_abinit_var_prtvolimg",
"description": "ABINIT variable PRinT VOLume for IMaGes",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234215,7 +234310,7 @@
"name": "x_abinit_var_prtvpsp",
"description": "ABINIT variable PRinT V_PSeudoPotential",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234230,7 +234325,7 @@
"name": "x_abinit_var_prtvxc",
"description": "ABINIT variable PRinT V_XC",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234245,7 +234340,7 @@
"name": "x_abinit_var_prtwant",
"description": "ABINIT variable PRinT WANT file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234260,7 +234355,7 @@
"name": "x_abinit_var_prtwf",
"description": "ABINIT variable PRinT the WaveFunction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234275,7 +234370,7 @@
"name": "x_abinit_var_prtwf_full",
"description": "ABINIT variable PRinT Wavefunction file on the FULL mesh",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234290,7 +234385,7 @@
"name": "x_abinit_var_prtxml",
"description": "ABINIT variable PRinT an XML output",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234305,7 +234400,7 @@
"name": "x_abinit_var_ptcharge",
"description": "ABINIT variable PoinT CHARGEs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234322,7 +234417,7 @@
"name": "x_abinit_var_ptgroupma",
"description": "ABINIT variable PoinT GROUP number for the MAgnetic space group",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234337,7 +234432,7 @@
"name": "x_abinit_var_pvelmax",
"description": "ABINIT variable Particle VELocity MAXimum",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234354,7 +234449,7 @@
"name": "x_abinit_var_qmass",
"description": "ABINIT variable Q thermostat mass",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234371,7 +234466,7 @@
"name": "x_abinit_var_qprtrb",
"description": "ABINIT variable Q-wavevector of the PERTurbation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234388,7 +234483,7 @@
"name": "x_abinit_var_qpt",
"description": "ABINIT variable Q PoinT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234405,7 +234500,7 @@
"name": "x_abinit_var_qptdm",
"description": "ABINIT variable Q-PoinTs for the Dielectric Matrix",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234423,7 +234518,7 @@
"name": "x_abinit_var_qptn",
"description": "ABINIT variable Q-PoinT re-Normalized",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234440,7 +234535,7 @@
"name": "x_abinit_var_qptnrm",
"description": "ABINIT variable Q PoinTs NoRMalization",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234455,7 +234550,7 @@
"name": "x_abinit_var_qptopt",
"description": "ABINIT variable QPoinTs OPTion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234470,7 +234565,7 @@
"name": "x_abinit_var_qptrlatt",
"description": "ABINIT variable Q - PoinTs grid : Real space LATTice",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234488,7 +234583,7 @@
"name": "x_abinit_var_quadmom",
"description": "ABINIT variable QUADrupole MOMents",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234505,7 +234600,7 @@
"name": "x_abinit_var_random_atpos",
"description": "ABINIT variable RANDOM ATomic POSitions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234520,7 +234615,7 @@
"name": "x_abinit_var_ratsph",
"description": "ABINIT variable Radii of the ATomic SPHere(s)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234537,7 +234632,7 @@
"name": "x_abinit_var_ratsph_extra",
"description": "ABINIT variable Radii of the ATomic SPHere(s) in the EXTRA set",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234553,7 +234648,7 @@
"name": "x_abinit_var_rcut",
"description": "ABINIT variable Radius of the CUT-off for coulomb interaction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234568,7 +234663,7 @@
"name": "x_abinit_var_recefermi",
"description": "ABINIT variable RECursion - initial guess of the FERMI Energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234583,7 +234678,7 @@
"name": "x_abinit_var_recgratio",
"description": "ABINIT variable RECursion - Grid Ratio",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234598,7 +234693,7 @@
"name": "x_abinit_var_recnpath",
"description": "ABINIT variable RECursion - Number of point for PATH integral calculations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234613,7 +234708,7 @@
"name": "x_abinit_var_recnrec",
"description": "ABINIT variable RECursion - Number of RECursions",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234628,7 +234723,7 @@
"name": "x_abinit_var_recptrott",
"description": "ABINIT variable RECursion - TROTTer P parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234643,7 +234738,7 @@
"name": "x_abinit_var_recrcut",
"description": "ABINIT variable RECursion - CUTing Radius",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234658,7 +234753,7 @@
"name": "x_abinit_var_rectesteg",
"description": "ABINIT variable RECursion - TEST on Electron Gas",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234673,7 +234768,7 @@
"name": "x_abinit_var_rectolden",
"description": "ABINIT variable RECursion - TOLerance on the difference of electronic DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234688,7 +234783,7 @@
"name": "x_abinit_var_red_dfield",
"description": "ABINIT variable REDuced Displacement FIELD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234705,7 +234800,7 @@
"name": "x_abinit_var_red_efield",
"description": "ABINIT variable REDuced Electric FIELD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234722,7 +234817,7 @@
"name": "x_abinit_var_red_efieldbar",
"description": "ABINIT variable REDuced Electric FIELD BAR",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234739,7 +234834,7 @@
"name": "x_abinit_var_restartxf",
"description": "ABINIT variable RESTART from (X,F) history",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234754,7 +234849,7 @@
"name": "x_abinit_var_rf2_dkdk",
"description": "ABINIT variable Response Function : 2nd Derivative of wavefunctions with respect\nto K",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234769,7 +234864,7 @@
"name": "x_abinit_var_rfasr",
"description": "ABINIT variable Response Function : Acoustic Sum Rule",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234784,7 +234879,7 @@
"name": "x_abinit_var_rfatpol",
"description": "ABINIT variable Response Function : Acoustic Sum Rule",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234801,7 +234896,7 @@
"name": "x_abinit_var_rfddk",
"description": "ABINIT variable Response Function with respect to Derivative with respect to K",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234816,7 +234911,7 @@
"name": "x_abinit_var_rfdir",
"description": "ABINIT variable Response Function : DIRections",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234833,7 +234928,7 @@
"name": "x_abinit_var_rfelfd",
"description": "ABINIT variable Response Function with respect to the ELectric FielD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234848,7 +234943,7 @@
"name": "x_abinit_var_rfmeth",
"description": "ABINIT variable Response Function METHod",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234863,7 +234958,7 @@
"name": "x_abinit_var_rfphon",
"description": "ABINIT variable Response Function with respect to PHONons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234878,7 +234973,7 @@
"name": "x_abinit_var_rfstrs",
"description": "ABINIT variable Response Function with respect to STRainS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234893,7 +234988,7 @@
"name": "x_abinit_var_rfuser",
"description": "ABINIT variable Response Function, USER-defined",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234908,7 +235003,7 @@
"name": "x_abinit_var_rhoqpmix",
"description": "ABINIT variable RHO QuasiParticle MIXing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234923,7 +235018,7 @@
"name": "x_abinit_var_rprim",
"description": "ABINIT variable Real space PRIMitive translations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234941,7 +235036,7 @@
"name": "x_abinit_var_rprimd",
"description": "ABINIT variable Real space PRIMitive translations, Dimensional",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234959,7 +235054,7 @@
"name": "x_abinit_var_scalecart",
"description": "ABINIT variable SCALE CARTesian coordinates",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234976,7 +235071,7 @@
"name": "x_abinit_var_scphon_supercell",
"description": "ABINIT variable Self Consistent PHONon SUPERCELL",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -234993,7 +235088,7 @@
"name": "x_abinit_var_scphon_temp",
"description": "ABINIT variable Self Consistent PHONon TEMPerature",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235009,7 +235104,7 @@
"name": "x_abinit_var_shiftk",
"description": "ABINIT variable SHIFT for K points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235027,7 +235122,7 @@
"name": "x_abinit_var_shiftq",
"description": "ABINIT variable SHIFT for Q points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235045,7 +235140,7 @@
"name": "x_abinit_var_signperm",
"description": "ABINIT variable SIGN of PERMutation potential",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235060,7 +235155,7 @@
"name": "x_abinit_var_slabwsrad",
"description": "ABINIT variable jellium SLAB Wigner-Seitz RADius",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235076,7 +235171,7 @@
"name": "x_abinit_var_slabzbeg",
"description": "ABINIT variable jellium SLAB BEGinning edge along the Z direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235091,7 +235186,7 @@
"name": "x_abinit_var_slabzend",
"description": "ABINIT variable jellium SLAB ENDing edge along the Z direction",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235106,7 +235201,7 @@
"name": "x_abinit_var_smdelta",
"description": "ABINIT variable SMeared DELTA function",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235121,7 +235216,7 @@
"name": "x_abinit_var_so_psp",
"description": "ABINIT variable Spin-Orbit treatment for each PSeudoPotential",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235138,7 +235233,7 @@
"name": "x_abinit_var_spbroad",
"description": "ABINIT variable SPectral BROADening",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235154,7 +235249,7 @@
"name": "x_abinit_var_spgaxor",
"description": "ABINIT variable SPace Group : AXes ORientation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235169,7 +235264,7 @@
"name": "x_abinit_var_spgorig",
"description": "ABINIT variable SPace Group : ORIGin",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235184,7 +235279,7 @@
"name": "x_abinit_var_spgroup",
"description": "ABINIT variable SPace GROUP number",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235199,7 +235294,7 @@
"name": "x_abinit_var_spgroupma",
"description": "ABINIT variable SPace GROUP number defining a MAgnetic space group",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235214,7 +235309,7 @@
"name": "x_abinit_var_spinat",
"description": "ABINIT variable SPIN for AToms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235232,7 +235327,7 @@
"name": "x_abinit_var_spinmagntarget",
"description": "ABINIT variable SPIN-MAGNetization TARGET",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235247,7 +235342,7 @@
"name": "x_abinit_var_spmeth",
"description": "ABINIT variable SPectral METHod",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235262,7 +235357,7 @@
"name": "x_abinit_var_spnorbscl",
"description": "ABINIT variable SPin-ORBit SCaLing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235277,7 +235372,7 @@
"name": "x_abinit_var_stmbias",
"description": "ABINIT variable Scanning Tunneling Microscopy BIAS voltage",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235293,7 +235388,7 @@
"name": "x_abinit_var_strfact",
"description": "ABINIT variable STRess FACTor",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235308,7 +235403,7 @@
"name": "x_abinit_var_string_algo",
"description": "ABINIT variable STRING method ALGOrithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235323,7 +235418,7 @@
"name": "x_abinit_var_strprecon",
"description": "ABINIT variable STRess PRECONditioner",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235338,7 +235433,7 @@
"name": "x_abinit_var_strtarget",
"description": "ABINIT variable STRess TARGET",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235355,7 +235450,7 @@
"name": "x_abinit_var_symafm",
"description": "ABINIT variable SYMmetries, Anti-FerroMagnetic characteristics",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235372,7 +235467,7 @@
"name": "x_abinit_var_symchi",
"description": "ABINIT variable SYMmetryze \\chi_o",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235387,7 +235482,7 @@
"name": "x_abinit_var_symdynmat",
"description": "ABINIT variable SYMmetrize the DYNamical MATrix",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235402,7 +235497,7 @@
"name": "x_abinit_var_symmorphi",
"description": "ABINIT variable SYMMORPHIc symmetry operations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235417,7 +235512,7 @@
"name": "x_abinit_var_symrel",
"description": "ABINIT variable SYMmetry in REaL space",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235436,7 +235531,7 @@
"name": "x_abinit_var_symsigma",
"description": "ABINIT variable SYMmetrization of SIGMA matrix elements",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235451,7 +235546,7 @@
"name": "x_abinit_var_td_maxene",
"description": "ABINIT variable Time-Dependent dft : MAXimal kohn-sham ENErgy difference",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235466,7 +235561,7 @@
"name": "x_abinit_var_td_mexcit",
"description": "ABINIT variable Time-Dependent dft : Maximal number of EXCITations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235481,7 +235576,7 @@
"name": "x_abinit_var_tfkinfunc",
"description": "ABINIT variable Thomas-Fermi KINetic energy FUNCtional",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235496,7 +235591,7 @@
"name": "x_abinit_var_tfw_toldfe",
"description": "ABINIT variable Thomas-Fermi-Weizsacker: TOLerance on the DiFference of total\nEnergy, for initialization steps",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235512,7 +235607,7 @@
"name": "x_abinit_var_timopt",
"description": "ABINIT variable TIMing OPTion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235527,7 +235622,7 @@
"name": "x_abinit_var_tl_nprccg",
"description": "ABINIT variable TaiL maximum Number of PReConditionner Conjugate Gradient\niterations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235542,7 +235637,7 @@
"name": "x_abinit_var_tl_radius",
"description": "ABINIT variable TaiL expansion RADIUS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235558,7 +235653,7 @@
"name": "x_abinit_var_tnons",
"description": "ABINIT variable Translation NON-Symmorphic vectors",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235576,7 +235671,7 @@
"name": "x_abinit_var_toldfe",
"description": "ABINIT variable TOLerance on the DiFference of total Energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235592,7 +235687,7 @@
"name": "x_abinit_var_toldff",
"description": "ABINIT variable TOLerance on the DiFference of Forces",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235607,7 +235702,7 @@
"name": "x_abinit_var_tolimg",
"description": "ABINIT variable TOLerance on the mean total energy for IMaGes",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235623,7 +235718,7 @@
"name": "x_abinit_var_tolmxde",
"description": "ABINIT variable TOLerance on the MaXimal Difference in Energy",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235639,7 +235734,7 @@
"name": "x_abinit_var_tolmxf",
"description": "ABINIT variable TOLerance on the MaXimal Force",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235654,7 +235749,7 @@
"name": "x_abinit_var_tolrde",
"description": "ABINIT variable TOLerance on the Relative Difference of Eigenenergies",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235669,7 +235764,7 @@
"name": "x_abinit_var_tolrff",
"description": "ABINIT variable TOLerance on the Relative diFference of Forces",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235684,7 +235779,7 @@
"name": "x_abinit_var_tolsym",
"description": "ABINIT variable TOLERANCE for SYMmetries",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235699,7 +235794,7 @@
"name": "x_abinit_var_tolvrs",
"description": "ABINIT variable TOLerance on the potential V(r) ReSidual",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235714,7 +235809,7 @@
"name": "x_abinit_var_tolwfr",
"description": "ABINIT variable TOLerance on WaveFunction squared Residual",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235729,7 +235824,7 @@
"name": "x_abinit_var_tphysel",
"description": "ABINIT variable Temperature (PHYSical) of the ELectrons",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235745,7 +235840,7 @@
"name": "x_abinit_var_tsmear",
"description": "ABINIT variable Temperature of SMEARing",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235761,7 +235856,7 @@
"name": "x_abinit_var_typat",
"description": "ABINIT variable TYPE of atoms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235778,7 +235873,7 @@
"name": "x_abinit_var_ucrpa",
"description": "ABINIT variable calculation of the screened interaction U with the Constrained RPA\nmethod",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235793,7 +235888,7 @@
"name": "x_abinit_var_ucrpa_bands",
"description": "ABINIT variable For the calculation of U with the Constrained RPA method, gives\ncorrelated BANDS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235810,7 +235905,7 @@
"name": "x_abinit_var_ucrpa_window",
"description": "ABINIT variable For the calculation of U with the Constrained RPA method, gives\nenergy WINDOW",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235827,7 +235922,7 @@
"name": "x_abinit_var_udtset",
"description": "ABINIT variable Upper limit on DaTa SETs",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235844,7 +235939,7 @@
"name": "x_abinit_var_upawu",
"description": "ABINIT variable value of U for PAW+U",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235862,7 +235957,7 @@
"name": "x_abinit_var_use_gemm_nonlop",
"description": "ABINIT variable USE the GEMM routine for the application of the NON-Local OPerator",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235877,7 +235972,7 @@
"name": "x_abinit_var_use_gpu_cuda",
"description": "ABINIT variable activate USE of GPU accelerators with CUDA (nvidia)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235892,7 +235987,7 @@
"name": "x_abinit_var_use_nonscf_gkk",
"description": "ABINIT variable USE NON-SCF calculation of GKK matrix elements (electron phonon)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235907,7 +236002,7 @@
"name": "x_abinit_var_use_slk",
"description": "ABINIT variable USE ScaLapacK",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235922,7 +236017,7 @@
"name": "x_abinit_var_usedmatpu",
"description": "ABINIT variable USE of an initial Density MATrix in Paw+U",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235937,7 +236032,7 @@
"name": "x_abinit_var_usedmft",
"description": "ABINIT variable USE Dynamical Mean Field Theory",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235952,7 +236047,7 @@
"name": "x_abinit_var_useexexch",
"description": "ABINIT variable USE of EXact EXCHange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235967,7 +236062,7 @@
"name": "x_abinit_var_usefock",
"description": "ABINIT variable USE FOCK exact exchange",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235982,7 +236077,7 @@
"name": "x_abinit_var_usekden",
"description": "ABINIT variable USE Kinetic energy DENsity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -235997,7 +236092,7 @@
"name": "x_abinit_var_usepaw",
"description": "ABINIT variable USE Projector Augmented Waves method",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236012,7 +236107,7 @@
"name": "x_abinit_var_usepawu",
"description": "ABINIT variable USE PAW+U (spherical part)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236027,7 +236122,7 @@
"name": "x_abinit_var_usepotzero",
"description": "ABINIT variable USE POTential ZERO",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236042,7 +236137,7 @@
"name": "x_abinit_var_userec",
"description": "ABINIT variable USE RECursion",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236057,7 +236152,7 @@
"name": "x_abinit_var_useria",
"description": "ABINIT variable USER Integer variable A",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236072,7 +236167,7 @@
"name": "x_abinit_var_userib",
"description": "ABINIT variable USER Integer variable B",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236087,7 +236182,7 @@
"name": "x_abinit_var_useric",
"description": "ABINIT variable USER Integer variable C",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236102,7 +236197,7 @@
"name": "x_abinit_var_userid",
"description": "ABINIT variable USER Integer variable D",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236117,7 +236212,7 @@
"name": "x_abinit_var_userie",
"description": "ABINIT variable USER Integer variable E",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236132,7 +236227,7 @@
"name": "x_abinit_var_userra",
"description": "ABINIT variable USER Real variable A",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236147,7 +236242,7 @@
"name": "x_abinit_var_userrb",
"description": "ABINIT variable USER Real variable B",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236162,7 +236257,7 @@
"name": "x_abinit_var_userrc",
"description": "ABINIT variable USER Real variable C",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236177,7 +236272,7 @@
"name": "x_abinit_var_userrd",
"description": "ABINIT variable USER Real variable D",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236192,7 +236287,7 @@
"name": "x_abinit_var_userre",
"description": "ABINIT variable USER Real variable E",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236207,7 +236302,7 @@
"name": "x_abinit_var_usewvl",
"description": "ABINIT variable Use WaVeLet basis set",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236222,7 +236317,7 @@
"name": "x_abinit_var_usexcnhat",
"description": "ABINIT variable USE eXchange-Correlation with NHAT (compensation charge density)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236237,7 +236332,7 @@
"name": "x_abinit_var_useylm",
"description": "ABINIT variable USE YLM (the spherical harmonics)",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236252,7 +236347,7 @@
"name": "x_abinit_var_vaclst",
"description": "ABINIT variable VACancies LiST",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236269,7 +236364,7 @@
"name": "x_abinit_var_vacnum",
"description": "ABINIT variable VACancies NUMber",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236284,7 +236379,7 @@
"name": "x_abinit_var_vacuum",
"description": "ABINIT variable VACUUM identification",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236301,7 +236396,7 @@
"name": "x_abinit_var_vacwidth",
"description": "ABINIT variable VACuum WIDTH",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236317,7 +236412,7 @@
"name": "x_abinit_var_vcutgeo",
"description": "ABINIT variable V (potential) CUT-off GEOmetry",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236334,7 +236429,7 @@
"name": "x_abinit_var_vdw_df_acutmin",
"description": "ABINIT variable vdW-DF MINimum Angular CUT-off",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236349,7 +236444,7 @@
"name": "x_abinit_var_vdw_df_aratio",
"description": "ABINIT variable vdW-DF RATIO between the highest andlowest Angle.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236364,7 +236459,7 @@
"name": "x_abinit_var_vdw_df_damax",
"description": "ABINIT variable vdW-DF MAXimum Angular Delta",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236379,7 +236474,7 @@
"name": "x_abinit_var_vdw_df_damin",
"description": "ABINIT variable vdW-DF MINimum Angular Delta",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236394,7 +236489,7 @@
"name": "x_abinit_var_vdw_df_dcut",
"description": "ABINIT variable vdW-DF D-mesh CUT-off",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236409,7 +236504,7 @@
"name": "x_abinit_var_vdw_df_dratio",
"description": "ABINIT variable vdW-DF RATIO between the highest andlowest D.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236424,7 +236519,7 @@
"name": "x_abinit_var_vdw_df_dsoft",
"description": "ABINIT variable vdW-DF SOFTening distance.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236439,7 +236534,7 @@
"name": "x_abinit_var_vdw_df_gcut",
"description": "ABINIT variable vdW-DF K-space CUT-off",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236454,7 +236549,7 @@
"name": "x_abinit_var_vdw_df_ndpts",
"description": "ABINIT variable vdW-DF Number of D-mesh PoinTS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236469,7 +236564,7 @@
"name": "x_abinit_var_vdw_df_ngpts",
"description": "ABINIT variable vdW-DF Number of G-mesh PoinTS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236484,7 +236579,7 @@
"name": "x_abinit_var_vdw_df_nqpts",
"description": "ABINIT variable vdW-DF Number of Q-mesh PoinTS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236499,7 +236594,7 @@
"name": "x_abinit_var_vdw_df_nrpts",
"description": "ABINIT variable vdW-DF Number of R-PoinTS",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236514,7 +236609,7 @@
"name": "x_abinit_var_vdw_df_nsmooth",
"description": "ABINIT variable vdW-DF Number of SMOOTHening iterations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236529,7 +236624,7 @@
"name": "x_abinit_var_vdw_df_phisoft",
"description": "ABINIT variable vdW-DF SOFTening PHI value.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236544,7 +236639,7 @@
"name": "x_abinit_var_vdw_df_qcut",
"description": "ABINIT variable vdW-DF Q-mesh CUT-off",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236559,7 +236654,7 @@
"name": "x_abinit_var_vdw_df_qratio",
"description": "ABINIT variable vdW-DF RATIO between highest andlowest Q",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236574,7 +236669,7 @@
"name": "x_abinit_var_vdw_df_rcut",
"description": "ABINIT variable vdW-DF Real-space CUT-off",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236589,7 +236684,7 @@
"name": "x_abinit_var_vdw_df_rsoft",
"description": "ABINIT variable vdW-DF SOFTening radius.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236604,7 +236699,7 @@
"name": "x_abinit_var_vdw_df_threshold",
"description": "ABINIT variable vdW-DF energy calculation threshold",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236619,7 +236714,7 @@
"name": "x_abinit_var_vdw_df_tolerance",
"description": "ABINIT variable vdW-DF global TOLERANCE.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236634,7 +236729,7 @@
"name": "x_abinit_var_vdw_df_tweaks",
"description": "ABINIT variable vdW-DF tweaks.",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236649,7 +236744,7 @@
"name": "x_abinit_var_vdw_df_zab",
"description": "ABINIT variable vdW-DF Zab parameter",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236664,7 +236759,7 @@
"name": "x_abinit_var_vdw_nfrag",
"description": "ABINIT variable van der Waals Number of interacting FRAGments",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236679,7 +236774,7 @@
"name": "x_abinit_var_vdw_supercell",
"description": "ABINIT variable Van Der Waals correction from Wannier functions in SUPERCELL",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236696,7 +236791,7 @@
"name": "x_abinit_var_vdw_tol",
"description": "ABINIT variable van der Waals TOLerance",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236711,7 +236806,7 @@
"name": "x_abinit_var_vdw_tol_3bt",
"description": "ABINIT variable van der Waals TOLerance for 3-Body Term",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236726,7 +236821,7 @@
"name": "x_abinit_var_vdw_typfrag",
"description": "ABINIT variable van der Waals TYPe of FRAGment",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236743,7 +236838,7 @@
"name": "x_abinit_var_vdw_xc",
"description": "ABINIT variable van der Waals eXchange-Correlation functional",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236758,7 +236853,7 @@
"name": "x_abinit_var_vel",
"description": "ABINIT variable VELocity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236776,7 +236871,7 @@
"name": "x_abinit_var_vel_cell",
"description": "ABINIT variable VELocity of the CELL parameters",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236794,7 +236889,7 @@
"name": "x_abinit_var_vis",
"description": "ABINIT variable VIScosity",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236809,7 +236904,7 @@
"name": "x_abinit_var_vprtrb",
"description": "ABINIT variable potential -V- for the PeRTuRBation",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236827,7 +236922,7 @@
"name": "x_abinit_var_w90iniprj",
"description": "ABINIT variable Wannier90- INItial PROJections",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236842,7 +236937,7 @@
"name": "x_abinit_var_w90prtunk",
"description": "ABINIT variable Wannier90- PRINT UNKp.s file",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236857,7 +236952,7 @@
"name": "x_abinit_var_wfoptalg",
"description": "ABINIT variable WaveFunction OPTimisation ALGorithm",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236872,7 +236967,7 @@
"name": "x_abinit_var_wtatcon",
"description": "ABINIT variable WeighTs for AToms in CONstraint equations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236891,7 +236986,7 @@
"name": "x_abinit_var_wtk",
"description": "ABINIT variable WeighTs for K points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236908,7 +237003,7 @@
"name": "x_abinit_var_wtq",
"description": "ABINIT variable WeighTs for the current Q-points",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236923,7 +237018,7 @@
"name": "x_abinit_var_wvl_bigdft_comp",
"description": "ABINIT variable WaVeLet BigDFT Comparison",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236938,7 +237033,7 @@
"name": "x_abinit_var_wvl_crmult",
"description": "ABINIT variable WaVeLet Coarse grid Radius MULTiplier",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236953,7 +237048,7 @@
"name": "x_abinit_var_wvl_frmult",
"description": "ABINIT variable WaVeLet Fine grid Radius MULTiplier",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236968,7 +237063,7 @@
"name": "x_abinit_var_wvl_hgrid",
"description": "ABINIT variable WaVeLet H step GRID",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -236984,7 +237079,7 @@
"name": "x_abinit_var_wvl_ngauss",
"description": "ABINIT variable WaVeLet Number of GAUSSians",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237001,7 +237096,7 @@
"name": "x_abinit_var_wvl_nprccg",
"description": "ABINIT variable WaVeLet maximum Number of PReConditionner Conjugate Gradient\niterations",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237016,7 +237111,7 @@
"name": "x_abinit_var_xangst",
"description": "ABINIT variable vectors (X) of atom positions in cartesian coordinates -length in\nANGSTrom-",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237034,7 +237129,7 @@
"name": "x_abinit_var_xc_denpos",
"description": "ABINIT variable eXchange-Correlation - DENsity POSitivity value",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237049,7 +237144,7 @@
"name": "x_abinit_var_xc_tb09_c",
"description": "ABINIT variable Value of the c parameter in the eXchange-Correlation TB09\nfunctional",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237064,7 +237159,7 @@
"name": "x_abinit_var_xcart",
"description": "ABINIT variable vectors (X) of atom positions in CARTesian coordinates",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237083,7 +237178,7 @@
"name": "x_abinit_var_xclevel",
"description": "ABINIT variable eXchange Correlation functional level",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237098,7 +237193,7 @@
"name": "x_abinit_var_xred",
"description": "ABINIT variable vectors (X) of atom positions in REDuced coordinates",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237116,7 +237211,7 @@
"name": "x_abinit_var_xredsph_extra",
"description": "ABINIT variable X(position) in REDuced coordinates of the SPHeres for dos\nprojection in the EXTRA set",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237134,7 +237229,7 @@
"name": "x_abinit_var_xyzfile",
"description": "ABINIT variable XYZ FILE input for geometry",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -237149,7 +237244,7 @@
"name": "x_abinit_var_zcut",
"description": "ABINIT variable Z-CUT",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237165,7 +237260,7 @@
"name": "x_abinit_var_zeemanfield",
"description": "ABINIT variable ZEEMAN FIELD",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237182,7 +237277,7 @@
"name": "x_abinit_var_ziontypat",
"description": "ABINIT variable Z (charge) of the IONs for the different TYPes of AToms",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237199,7 +237294,7 @@
"name": "x_abinit_var_znucl",
"description": "ABINIT variable charge -Z- of the NUCLeus",
"categories": [
- "/packages/30/category_definitions/0"
+ "/packages/31/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -237218,7 +237313,7 @@
"name": "x_abinit_section_dataset",
"description": "-",
"extending_sections": [
- "/packages/29/section_definitions/7"
+ "/packages/30/section_definitions/7"
],
"sub_sections": [
{
@@ -237226,7 +237321,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_abinit_section_input",
- "sub_section": "/packages/30/section_definitions/0",
+ "sub_section": "/packages/31/section_definitions/0",
"repeats": true
}
]
@@ -237246,7 +237341,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_abinit_section_dataset",
- "sub_section": "/packages/30/section_definitions/1",
+ "sub_section": "/packages/31/section_definitions/1",
"repeats": true
}
]
@@ -237264,7 +237359,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 31,
+ "m_parent_index": 32,
"m_parent_sub_section": "packages",
"name": "electronicparsers.ams.metainfo.ams",
"section_definitions": [
@@ -237435,7 +237530,7 @@
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimization",
"base_sections": [
- "/packages/60/section_definitions/9"
+ "/packages/63/section_definitions/9"
],
"extends_base_section": true,
"quantities": [
@@ -238308,7 +238403,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 32,
+ "m_parent_index": 33,
"m_parent_sub_section": "packages",
"name": "electronicparsers.castep.metainfo.castep",
"section_definitions": [
@@ -239526,7 +239621,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_ts_scf_iteration",
- "sub_section": "/packages/32/section_definitions/3",
+ "sub_section": "/packages/33/section_definitions/3",
"repeats": true
}
]
@@ -239729,7 +239824,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_scf_eigenvalues",
- "sub_section": "/packages/32/section_definitions/27",
+ "sub_section": "/packages/33/section_definitions/27",
"repeats": true
}
]
@@ -241033,7 +241128,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_vibrational_frequencies",
- "sub_section": "/packages/32/section_definitions/0",
+ "sub_section": "/packages/33/section_definitions/0",
"repeats": true
},
{
@@ -241041,7 +241136,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_band_parameters",
- "sub_section": "/packages/32/section_definitions/1",
+ "sub_section": "/packages/33/section_definitions/1",
"repeats": true
},
{
@@ -241049,7 +241144,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_core_parameters",
- "sub_section": "/packages/32/section_definitions/2",
+ "sub_section": "/packages/33/section_definitions/2",
"repeats": true
},
{
@@ -241057,7 +241152,7 @@
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_collect_scf_eigenvalues",
- "sub_section": "/packages/32/section_definitions/10",
+ "sub_section": "/packages/33/section_definitions/10",
"repeats": true
},
{
@@ -241065,7 +241160,7 @@
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_population_analysis",
- "sub_section": "/packages/32/section_definitions/15",
+ "sub_section": "/packages/33/section_definitions/15",
"repeats": true
},
{
@@ -241073,7 +241168,7 @@
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_geom_optimisation_method",
- "sub_section": "/packages/32/section_definitions/16",
+ "sub_section": "/packages/33/section_definitions/16",
"repeats": true
},
{
@@ -241081,7 +241176,7 @@
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_optics_parameters",
- "sub_section": "/packages/32/section_definitions/17",
+ "sub_section": "/packages/33/section_definitions/17",
"repeats": true
},
{
@@ -241089,7 +241184,7 @@
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_tddft_parameters",
- "sub_section": "/packages/32/section_definitions/18",
+ "sub_section": "/packages/33/section_definitions/18",
"repeats": true
},
{
@@ -241097,7 +241192,7 @@
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_phonons",
- "sub_section": "/packages/32/section_definitions/19",
+ "sub_section": "/packages/33/section_definitions/19",
"repeats": true
},
{
@@ -241105,7 +241200,7 @@
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_density_mixing_parameters",
- "sub_section": "/packages/32/section_definitions/20",
+ "sub_section": "/packages/33/section_definitions/20",
"repeats": true
},
{
@@ -241113,7 +241208,7 @@
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_population_analysis_parameters",
- "sub_section": "/packages/32/section_definitions/21",
+ "sub_section": "/packages/33/section_definitions/21",
"repeats": true
},
{
@@ -241121,7 +241216,7 @@
"m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_SCF_iteration_frame",
- "sub_section": "/packages/32/section_definitions/28",
+ "sub_section": "/packages/33/section_definitions/28",
"repeats": true
},
{
@@ -241129,7 +241224,7 @@
"m_parent_index": 12,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_time",
- "sub_section": "/packages/32/section_definitions/32",
+ "sub_section": "/packages/33/section_definitions/32",
"repeats": true
},
{
@@ -241137,7 +241232,7 @@
"m_parent_index": 13,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_raman_tensor",
- "sub_section": "/packages/32/section_definitions/33",
+ "sub_section": "/packages/33/section_definitions/33",
"repeats": true
},
{
@@ -241145,7 +241240,7 @@
"m_parent_index": 14,
"m_parent_sub_section": "sub_sections",
"name": "x_castep_section_scf_parameters",
- "sub_section": "/packages/32/section_definitions/34",
+ "sub_section": "/packages/33/section_definitions/34",
"repeats": true
},
{
@@ -241153,7 +241248,7 @@
"m_parent_index": 15,
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@@ -343738,7 +343833,7 @@
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{
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- "m_parent_index": 41,
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"name": "x_gaussian_section_casscf",
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@@ -346536,7 +346631,7 @@
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"categories": [
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+ "/packages/43/category_definitions/0"
],
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@@ -346555,7 +346650,7 @@
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"categories": [
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+ "/packages/43/category_definitions/0"
],
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@@ -346570,7 +346665,7 @@
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+ "sub_section": "/packages/43/section_definitions/6",
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"name": "x_gaussian_section_frequencies",
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"name": "x_gaussian_section_thermochem",
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+ "sub_section": "/packages/43/section_definitions/8",
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"m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/43/section_definitions/9",
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"m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/43/section_definitions/10",
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"name": "x_gaussian_section_symmetry",
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+ "sub_section": "/packages/43/section_definitions/11",
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+ "sub_section": "/packages/43/section_definitions/12",
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"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 43,
+ "m_parent_index": 44,
"m_parent_sub_section": "packages",
"name": "electronicparsers.gpaw.metainfo.gpaw",
"section_definitions": [
@@ -347301,7 +347396,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_gpaw_section_paw_method",
- "sub_section": "/packages/43/section_definitions/0",
+ "sub_section": "/packages/44/section_definitions/0",
"repeats": true
}
]
@@ -347310,7 +347405,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 44,
+ "m_parent_index": 45,
"m_parent_sub_section": "packages",
"name": "electronicparsers.mopac.metainfo.mopac",
"section_definitions": [
@@ -347391,7 +347486,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 45,
+ "m_parent_index": 46,
"m_parent_sub_section": "packages",
"name": "electronicparsers.nwchem.metainfo.nwchem",
"section_definitions": [
@@ -347636,7 +347731,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_geo_opt_step",
- "sub_section": "/packages/45/section_definitions/4",
+ "sub_section": "/packages/46/section_definitions/4",
"repeats": true
}
]
@@ -347785,7 +347880,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_start_information",
- "sub_section": "/packages/45/section_definitions/0",
+ "sub_section": "/packages/46/section_definitions/0",
"repeats": true
},
{
@@ -347793,7 +347888,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_geometry",
- "sub_section": "/packages/45/section_definitions/2",
+ "sub_section": "/packages/46/section_definitions/2",
"repeats": true
},
{
@@ -347801,7 +347896,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_geo_opt_module",
- "sub_section": "/packages/45/section_definitions/3",
+ "sub_section": "/packages/46/section_definitions/3",
"repeats": true
},
{
@@ -347809,7 +347904,7 @@
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_qmd_module",
- "sub_section": "/packages/45/section_definitions/5",
+ "sub_section": "/packages/46/section_definitions/5",
"repeats": true
}
]
@@ -347855,7 +347950,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_xc_part",
- "sub_section": "/packages/45/section_definitions/1",
+ "sub_section": "/packages/46/section_definitions/1",
"repeats": true
}
]
@@ -347913,7 +348008,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_nwchem_section_qmd_step",
- "sub_section": "/packages/45/section_definitions/6",
+ "sub_section": "/packages/46/section_definitions/6",
"repeats": true
}
]
@@ -347924,7 +348019,7 @@
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamics",
"base_sections": [
- "/packages/60/section_definitions/20"
+ "/packages/63/section_definitions/20"
],
"extends_base_section": true,
"quantities": [
@@ -348097,7 +348192,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 46,
+ "m_parent_index": 47,
"m_parent_sub_section": "packages",
"name": "electronicparsers.octopus.metainfo.octopus",
"section_definitions": [
@@ -348166,7 +348261,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 47,
+ "m_parent_index": 48,
"m_parent_sub_section": "packages",
"name": "electronicparsers.octopus.metainfo.octopus_autogenerated",
"section_definitions": [
@@ -348187,7 +348282,7 @@
"name": "x_octopus_input_ABCapHeight",
"description": "Octopus input parameter \"ABCapHeight\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348202,7 +348297,7 @@
"name": "x_octopus_input_ABShape",
"description": "Octopus input parameter \"ABShape\" of type \"block\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348217,7 +348312,7 @@
"name": "x_octopus_input_AbsorbingBoundaries",
"description": "Octopus input parameter \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348232,7 +348327,7 @@
"name": "x_octopus_input_ABWidth",
"description": "Octopus input parameter \"ABWidth\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348247,7 +348342,7 @@
"name": "x_octopus_input_AlphaFMM",
"description": "Octopus input parameter \"AlphaFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348262,7 +348357,7 @@
"name": "x_octopus_input_AnimationMultiFiles",
"description": "Octopus input parameter \"AnimationMultiFiles\" of type \"logical\" in section\n\"Utilities::oct-xyz-anim\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348277,7 +348372,7 @@
"name": "x_octopus_input_AnimationSampling",
"description": "Octopus input parameter \"AnimationSampling\" of type \"integer\" in section\n\"Utilities::oct-xyz-anim\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348292,7 +348387,7 @@
"name": "x_octopus_input_ArpackInitialTolerance",
"description": "Octopus input parameter \"ArpackInitialTolerance\" of type \"float\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348307,7 +348402,7 @@
"name": "x_octopus_input_AtomsMagnetDirection",
"description": "Octopus input parameter \"AtomsMagnetDirection\" of type \"block\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348322,7 +348417,7 @@
"name": "x_octopus_input_AxisType",
"description": "Octopus input parameter \"AxisType\" of type \"integer\" in section \"Utilities::oct-\ncenter-geom\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348337,7 +348432,7 @@
"name": "x_octopus_input_BerkeleyGW_CalcDipoleMtxels",
"description": "Octopus input parameter \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348352,7 +348447,7 @@
"name": "x_octopus_input_BerkeleyGW_CalcExchange",
"description": "Octopus input parameter \"BerkeleyGW_CalcExchange\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348367,7 +348462,7 @@
"name": "x_octopus_input_BerkeleyGW_NumberBands",
"description": "Octopus input parameter \"BerkeleyGW_NumberBands\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348382,7 +348477,7 @@
"name": "x_octopus_input_BerkeleyGW_VmtxelNumCondBands",
"description": "Octopus input parameter \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348397,7 +348492,7 @@
"name": "x_octopus_input_BerkeleyGW_VmtxelNumValBands",
"description": "Octopus input parameter \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348412,7 +348507,7 @@
"name": "x_octopus_input_BerkeleyGW_VmtxelPolarization",
"description": "Octopus input parameter \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348427,7 +348522,7 @@
"name": "x_octopus_input_BerkeleyGW_Vxc_diag_nmax",
"description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348442,7 +348537,7 @@
"name": "x_octopus_input_BerkeleyGW_Vxc_diag_nmin",
"description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348457,7 +348552,7 @@
"name": "x_octopus_input_BerkeleyGW_Vxc_offdiag_nmax",
"description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348472,7 +348567,7 @@
"name": "x_octopus_input_BerkeleyGW_Vxc_offdiag_nmin",
"description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348487,7 +348582,7 @@
"name": "x_octopus_input_BerkeleyGW_WFN_filename",
"description": "Octopus input parameter \"BerkeleyGW_WFN_filename\" of type \"string\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348502,7 +348597,7 @@
"name": "x_octopus_input_BornChargeSumRuleCorrection",
"description": "Octopus input parameter \"BornChargeSumRuleCorrection\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348517,7 +348612,7 @@
"name": "x_octopus_input_BoxShapeImage",
"description": "Octopus input parameter \"BoxShapeImage\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348532,7 +348627,7 @@
"name": "x_octopus_input_BoxShapeUsDef",
"description": "Octopus input parameter \"BoxShapeUsDef\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348547,7 +348642,7 @@
"name": "x_octopus_input_BoxShape",
"description": "Octopus input parameter \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation\nBox\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348562,7 +348657,7 @@
"name": "x_octopus_input_CalcEigenvalues",
"description": "Octopus input parameter \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348577,7 +348672,7 @@
"name": "x_octopus_input_CalcInfrared",
"description": "Octopus input parameter \"CalcInfrared\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348592,7 +348687,7 @@
"name": "x_octopus_input_CalcNormalModeWfs",
"description": "Octopus input parameter \"CalcNormalModeWfs\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348607,7 +348702,7 @@
"name": "x_octopus_input_CalculateSelfInducedMagneticField",
"description": "Octopus input parameter \"CalculateSelfInducedMagneticField\" of type \"logical\" in\nsection \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348622,7 +348717,7 @@
"name": "x_octopus_input_CalculationMode",
"description": "Octopus input parameter \"CalculationMode\" of type \"integer\" in section\n\"Calculation Modes\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348637,7 +348732,7 @@
"name": "x_octopus_input_CasidaCalcForcesKernel",
"description": "Octopus input parameter \"CasidaCalcForcesKernel\" of type \"logical\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348652,7 +348747,7 @@
"name": "x_octopus_input_CasidaCalcForcesSCF",
"description": "Octopus input parameter \"CasidaCalcForcesSCF\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348667,7 +348762,7 @@
"name": "x_octopus_input_CasidaCalcForces",
"description": "Octopus input parameter \"CasidaCalcForces\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348682,7 +348777,7 @@
"name": "x_octopus_input_CasidaCalcTriplet",
"description": "Octopus input parameter \"CasidaCalcTriplet\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348697,7 +348792,7 @@
"name": "x_octopus_input_CasidaHermitianConjugate",
"description": "Octopus input parameter \"CasidaHermitianConjugate\" of type \"logical\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348712,7 +348807,7 @@
"name": "x_octopus_input_CasidaKohnShamStates",
"description": "Octopus input parameter \"CasidaKohnShamStates\" of type \"string\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348727,7 +348822,7 @@
"name": "x_octopus_input_CasidaKSEnergyWindow",
"description": "Octopus input parameter \"CasidaKSEnergyWindow\" of type \"float\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348742,7 +348837,7 @@
"name": "x_octopus_input_CasidaMomentumTransfer",
"description": "Octopus input parameter \"CasidaMomentumTransfer\" of type \"block\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348757,7 +348852,7 @@
"name": "x_octopus_input_CasidaQuadratureOrder",
"description": "Octopus input parameter \"CasidaQuadratureOrder\" of type \"integer\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348772,7 +348867,7 @@
"name": "x_octopus_input_CasidaSpectrumBroadening",
"description": "Octopus input parameter \"CasidaSpectrumBroadening\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348787,7 +348882,7 @@
"name": "x_octopus_input_CasidaSpectrumEnergyStep",
"description": "Octopus input parameter \"CasidaSpectrumEnergyStep\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348802,7 +348897,7 @@
"name": "x_octopus_input_CasidaSpectrumMaxEnergy",
"description": "Octopus input parameter \"CasidaSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348817,7 +348912,7 @@
"name": "x_octopus_input_CasidaSpectrumMinEnergy",
"description": "Octopus input parameter \"CasidaSpectrumMinEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348832,7 +348927,7 @@
"name": "x_octopus_input_CasidaSpectrumRotationMatrix",
"description": "Octopus input parameter \"CasidaSpectrumRotationMatrix\" of type \"block\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348847,7 +348942,7 @@
"name": "x_octopus_input_CasidaTheoryLevel",
"description": "Octopus input parameter \"CasidaTheoryLevel\" of type \"flag\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348862,7 +348957,7 @@
"name": "x_octopus_input_CasidaTransitionDensities",
"description": "Octopus input parameter \"CasidaTransitionDensities\" of type \"string\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348877,7 +348972,7 @@
"name": "x_octopus_input_ClassicalPotential",
"description": "Octopus input parameter \"ClassicalPotential\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348892,7 +348987,7 @@
"name": "x_octopus_input_ComplexScalingAlphaLeft",
"description": "Octopus input parameter \"ComplexScalingAlphaLeft\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348907,7 +349002,7 @@
"name": "x_octopus_input_ComplexScalingAlpha",
"description": "Octopus input parameter \"ComplexScalingAlpha\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348922,7 +349017,7 @@
"name": "x_octopus_input_ComplexScalingLocalizationRadius",
"description": "Octopus input parameter \"ComplexScalingLocalizationRadius\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348937,7 +349032,7 @@
"name": "x_octopus_input_ComplexScalingLocalizationThreshold",
"description": "Octopus input parameter \"ComplexScalingLocalizationThreshold\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348952,7 +349047,7 @@
"name": "x_octopus_input_ComplexScalingLocalizedStates",
"description": "Octopus input parameter \"ComplexScalingLocalizedStates\" of type \"integer\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -348967,7 +349062,7 @@
"name": "x_octopus_input_ComplexScalingPenalizationFactor",
"description": "Octopus input parameter \"ComplexScalingPenalizationFactor\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348982,7 +349077,7 @@
"name": "x_octopus_input_ComplexScalingRotateSpectrum",
"description": "Octopus input parameter \"ComplexScalingRotateSpectrum\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -348997,7 +349092,7 @@
"name": "x_octopus_input_ComplexScalingTheta",
"description": "Octopus input parameter \"ComplexScalingTheta\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349012,7 +349107,7 @@
"name": "x_octopus_input_ComplexScaling",
"description": "Octopus input parameter \"ComplexScaling\" of type \"flag\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349027,7 +349122,7 @@
"name": "x_octopus_input_ConductivityFromForces",
"description": "Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section\n\"Utilities::oct-conductivity_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349042,7 +349137,7 @@
"name": "x_octopus_input_ConductivitySpectrumTimeStepFactor",
"description": "Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-conductivity_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349057,7 +349152,7 @@
"name": "x_octopus_input_ConvAbsDens",
"description": "Octopus input parameter \"ConvAbsDens\" of type \"float\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349072,7 +349167,7 @@
"name": "x_octopus_input_ConvAbsEv",
"description": "Octopus input parameter \"ConvAbsEv\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349087,7 +349182,7 @@
"name": "x_octopus_input_ConvEigenError",
"description": "Octopus input parameter \"ConvEigenError\" of type \"logical\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349102,7 +349197,7 @@
"name": "x_octopus_input_ConvEnergy",
"description": "Octopus input parameter \"ConvEnergy\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349117,7 +349212,7 @@
"name": "x_octopus_input_ConvertEnd",
"description": "Octopus input parameter \"ConvertEnd\" of type \"integer\" in section \"Utilities::oct-\nconvert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349132,7 +349227,7 @@
"name": "x_octopus_input_ConvertEnergyMax",
"description": "Octopus input parameter \"ConvertEnergyMax\" of type \"float\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349147,7 +349242,7 @@
"name": "x_octopus_input_ConvertEnergyMin",
"description": "Octopus input parameter \"ConvertEnergyMin\" of type \"float\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349162,7 +349257,7 @@
"name": "x_octopus_input_ConvertEnergyStep",
"description": "Octopus input parameter \"ConvertEnergyStep\" of type \"float\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349177,7 +349272,7 @@
"name": "x_octopus_input_ConvertFilename",
"description": "Octopus input parameter \"ConvertFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349192,7 +349287,7 @@
"name": "x_octopus_input_ConvertFolder",
"description": "Octopus input parameter \"ConvertFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349207,7 +349302,7 @@
"name": "x_octopus_input_ConvertFTMethod",
"description": "Octopus input parameter \"ConvertFTMethod\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349222,7 +349317,7 @@
"name": "x_octopus_input_ConvertHow",
"description": "Octopus input parameter \"ConvertHow\" of type \"integer\" in section \"Utilities::oct-\nconvert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349237,7 +349332,7 @@
"name": "x_octopus_input_ConvertIterateFolder",
"description": "Octopus input parameter \"ConvertIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349252,7 +349347,7 @@
"name": "x_octopus_input_ConvertOutputFilename",
"description": "Octopus input parameter \"ConvertOutputFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349267,7 +349362,7 @@
"name": "x_octopus_input_ConvertOutputFolder",
"description": "Octopus input parameter \"ConvertOutputFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349282,7 +349377,7 @@
"name": "x_octopus_input_ConvertReadSize",
"description": "Octopus input parameter \"ConvertReadSize\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349297,7 +349392,7 @@
"name": "x_octopus_input_ConvertScalarOperation",
"description": "Octopus input parameter \"ConvertScalarOperation\" of type \"block\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349312,7 +349407,7 @@
"name": "x_octopus_input_ConvertStart",
"description": "Octopus input parameter \"ConvertStart\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349327,7 +349422,7 @@
"name": "x_octopus_input_ConvertStep",
"description": "Octopus input parameter \"ConvertStep\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349342,7 +349437,7 @@
"name": "x_octopus_input_ConvertSubtractFilename",
"description": "Octopus input parameter \"ConvertSubtractFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349357,7 +349452,7 @@
"name": "x_octopus_input_ConvertSubtractFolder",
"description": "Octopus input parameter \"ConvertSubtractFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349372,7 +349467,7 @@
"name": "x_octopus_input_ConvertSubtract",
"description": "Octopus input parameter \"ConvertSubtract\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349387,7 +349482,7 @@
"name": "x_octopus_input_ConvForce",
"description": "Octopus input parameter \"ConvForce\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349402,7 +349497,7 @@
"name": "x_octopus_input_ConvRelDens",
"description": "Octopus input parameter \"ConvRelDens\" of type \"float\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349417,7 +349512,7 @@
"name": "x_octopus_input_ConvRelEv",
"description": "Octopus input parameter \"ConvRelEv\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349432,7 +349527,7 @@
"name": "x_octopus_input_Coordinates",
"description": "Octopus input parameter \"Coordinates\" of type \"block\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349447,7 +349542,7 @@
"name": "x_octopus_input_CurrentDensity",
"description": "Octopus input parameter \"CurrentDensity\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349462,7 +349557,7 @@
"name": "x_octopus_input_CurrentThroughPlane",
"description": "Octopus input parameter \"CurrentThroughPlane\" of type \"block\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349477,7 +349572,7 @@
"name": "x_octopus_input_CurvGygiAlpha",
"description": "Octopus input parameter \"CurvGygiAlpha\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349492,7 +349587,7 @@
"name": "x_octopus_input_CurvGygiA",
"description": "Octopus input parameter \"CurvGygiA\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349507,7 +349602,7 @@
"name": "x_octopus_input_CurvGygiBeta",
"description": "Octopus input parameter \"CurvGygiBeta\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349522,7 +349617,7 @@
"name": "x_octopus_input_CurvMethod",
"description": "Octopus input parameter \"CurvMethod\" of type \"integer\" in section\n\"Mesh::Curvilinear\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349537,7 +349632,7 @@
"name": "x_octopus_input_CurvModineJBar",
"description": "Octopus input parameter \"CurvModineJBar\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349552,7 +349647,7 @@
"name": "x_octopus_input_CurvModineJlocal",
"description": "Octopus input parameter \"CurvModineJlocal\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349567,7 +349662,7 @@
"name": "x_octopus_input_CurvModineJrange",
"description": "Octopus input parameter \"CurvModineJrange\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349582,7 +349677,7 @@
"name": "x_octopus_input_CurvModineXBar",
"description": "Octopus input parameter \"CurvModineXBar\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349597,7 +349692,7 @@
"name": "x_octopus_input_Debug",
"description": "Octopus input parameter \"Debug\" of type \"flag\" in section \"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349612,7 +349707,7 @@
"name": "x_octopus_input_DegeneracyThreshold",
"description": "Octopus input parameter \"DegeneracyThreshold\" of type \"float\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349627,7 +349722,7 @@
"name": "x_octopus_input_DeltaEFMM",
"description": "Octopus input parameter \"DeltaEFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349642,7 +349737,7 @@
"name": "x_octopus_input_DensitytoCalc",
"description": "Octopus input parameter \"DensitytoCalc\" of type \"block\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349657,7 +349752,7 @@
"name": "x_octopus_input_DerivativesOrder",
"description": "Octopus input parameter \"DerivativesOrder\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349672,7 +349767,7 @@
"name": "x_octopus_input_DerivativesStencil",
"description": "Octopus input parameter \"DerivativesStencil\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349687,7 +349782,7 @@
"name": "x_octopus_input_DescribeParticlesModelmb",
"description": "Octopus input parameter \"DescribeParticlesModelmb\" of type \"block\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349702,7 +349797,7 @@
"name": "x_octopus_input_Dimensions",
"description": "Octopus input parameter \"Dimensions\" of type \"integer\" in section \"System\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349717,7 +349812,7 @@
"name": "x_octopus_input_DisableOpenCL",
"description": "Octopus input parameter \"DisableOpenCL\" of type \"logical\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349732,7 +349827,7 @@
"name": "x_octopus_input_Displacement",
"description": "Octopus input parameter \"Displacement\" of type \"float\" in section \"Linear\nResponse::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349747,7 +349842,7 @@
"name": "x_octopus_input_DOSEnergyMax",
"description": "Octopus input parameter \"DOSEnergyMax\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349762,7 +349857,7 @@
"name": "x_octopus_input_DOSEnergyMin",
"description": "Octopus input parameter \"DOSEnergyMin\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349777,7 +349872,7 @@
"name": "x_octopus_input_DOSEnergyPoints",
"description": "Octopus input parameter \"DOSEnergyPoints\" of type \"integer\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349792,7 +349887,7 @@
"name": "x_octopus_input_DOSGamma",
"description": "Octopus input parameter \"DOSGamma\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349807,7 +349902,7 @@
"name": "x_octopus_input_DoubleFFTParameter",
"description": "Octopus input parameter \"DoubleFFTParameter\" of type \"float\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349822,7 +349917,7 @@
"name": "x_octopus_input_DoubleGridOrder",
"description": "Octopus input parameter \"DoubleGridOrder\" of type \"integer\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349837,7 +349932,7 @@
"name": "x_octopus_input_DoubleGrid",
"description": "Octopus input parameter \"DoubleGrid\" of type \"logical\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349852,7 +349947,7 @@
"name": "x_octopus_input_EigensolverArnoldiVectors",
"description": "Octopus input parameter \"EigensolverArnoldiVectors\" of type \"integer\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349867,7 +349962,7 @@
"name": "x_octopus_input_EigensolverArpackInitialResid",
"description": "Octopus input parameter \"EigensolverArpackInitialResid\" of type \"integer\" in\nsection \"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349882,7 +349977,7 @@
"name": "x_octopus_input_EigensolverArpackSort",
"description": "Octopus input parameter \"EigensolverArpackSort\" of type \"string\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349897,7 +349992,7 @@
"name": "x_octopus_input_EigensolverImaginaryTime",
"description": "Octopus input parameter \"EigensolverImaginaryTime\" of type \"float\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349912,7 +350007,7 @@
"name": "x_octopus_input_EigensolverMaxIter",
"description": "Octopus input parameter \"EigensolverMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349927,7 +350022,7 @@
"name": "x_octopus_input_EigensolverMinimizationIter",
"description": "Octopus input parameter \"EigensolverMinimizationIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349942,7 +350037,7 @@
"name": "x_octopus_input_EigensolverParpack",
"description": "Octopus input parameter \"EigensolverParpack\" of type \"logical\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349957,7 +350052,7 @@
"name": "x_octopus_input_EigensolverSaveMemory",
"description": "Octopus input parameter \"EigensolverSaveMemory\" of type \"logical\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -349972,7 +350067,7 @@
"name": "x_octopus_input_EigensolverTolerance",
"description": "Octopus input parameter \"EigensolverTolerance\" of type \"float\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -349987,7 +350082,7 @@
"name": "x_octopus_input_Eigensolver",
"description": "Octopus input parameter \"Eigensolver\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350002,7 +350097,7 @@
"name": "x_octopus_input_ELFWithCurrentTerm",
"description": "Octopus input parameter \"ELFWithCurrentTerm\" of type \"logical\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350017,7 +350112,7 @@
"name": "x_octopus_input_EMCalcBornCharges",
"description": "Octopus input parameter \"EMCalcBornCharges\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350032,7 +350127,7 @@
"name": "x_octopus_input_EMCalcDiagonalField",
"description": "Octopus input parameter \"EMCalcDiagonalField\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350047,7 +350142,7 @@
"name": "x_octopus_input_EMCalcMagnetooptics",
"description": "Octopus input parameter \"EMCalcMagnetooptics\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350062,7 +350157,7 @@
"name": "x_octopus_input_EMCalcRotatoryResponse",
"description": "Octopus input parameter \"EMCalcRotatoryResponse\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350077,7 +350172,7 @@
"name": "x_octopus_input_EMEta",
"description": "Octopus input parameter \"EMEta\" of type \"float\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350092,7 +350187,7 @@
"name": "x_octopus_input_EMForceNoKdotP",
"description": "Octopus input parameter \"EMForceNoKdotP\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350107,7 +350202,7 @@
"name": "x_octopus_input_EMFreqsSort",
"description": "Octopus input parameter \"EMFreqsSort\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350122,7 +350217,7 @@
"name": "x_octopus_input_EMFreqs",
"description": "Octopus input parameter \"EMFreqs\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350137,7 +350232,7 @@
"name": "x_octopus_input_EMHyperpol",
"description": "Octopus input parameter \"EMHyperpol\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350152,7 +350247,7 @@
"name": "x_octopus_input_EMMagnetoopticsNoHVar",
"description": "Octopus input parameter \"EMMagnetoopticsNoHVar\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350167,7 +350262,7 @@
"name": "x_octopus_input_EMOccupiedResponse",
"description": "Octopus input parameter \"EMOccupiedResponse\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350182,7 +350277,7 @@
"name": "x_octopus_input_EMPerturbationType",
"description": "Octopus input parameter \"EMPerturbationType\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350197,7 +350292,7 @@
"name": "x_octopus_input_EMStartDensityIsZeroField",
"description": "Octopus input parameter \"EMStartDensityIsZeroField\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350212,7 +350307,7 @@
"name": "x_octopus_input_EMStaticElectricField",
"description": "Octopus input parameter \"EMStaticElectricField\" of type \"float\" in section \"Linear\nResponse::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350227,7 +350322,7 @@
"name": "x_octopus_input_EMVerbose",
"description": "Octopus input parameter \"EMVerbose\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350242,7 +350337,7 @@
"name": "x_octopus_input_EMWavefunctionsFromScratch",
"description": "Octopus input parameter \"EMWavefunctionsFromScratch\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350257,7 +350352,7 @@
"name": "x_octopus_input_EMWriteRestartDensities",
"description": "Octopus input parameter \"EMWriteRestartDensities\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350272,7 +350367,7 @@
"name": "x_octopus_input_EwaldAlpha",
"description": "Octopus input parameter \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350287,7 +350382,7 @@
"name": "x_octopus_input_ExcessCharge",
"description": "Octopus input parameter \"ExcessCharge\" of type \"float\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350302,7 +350397,7 @@
"name": "x_octopus_input_ExperimentalFeatures",
"description": "Octopus input parameter \"ExperimentalFeatures\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350317,7 +350412,7 @@
"name": "x_octopus_input_ExtraStates",
"description": "Octopus input parameter \"ExtraStates\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350332,7 +350427,7 @@
"name": "x_octopus_input_FeastContour",
"description": "Octopus input parameter \"FeastContour\" of type \"block\" in section\n\"SCF::Eigensolver::FEAST\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350347,7 +350442,7 @@
"name": "x_octopus_input_FeastMaxIter",
"description": "Octopus input parameter \"FeastMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver::FEAST\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350362,7 +350457,7 @@
"name": "x_octopus_input_FFTLibrary",
"description": "Octopus input parameter \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350377,7 +350472,7 @@
"name": "x_octopus_input_FFTOptimize",
"description": "Octopus input parameter \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350392,7 +350487,7 @@
"name": "x_octopus_input_FFTPreparePlan",
"description": "Octopus input parameter \"FFTPreparePlan\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350407,7 +350502,7 @@
"name": "x_octopus_input_FilterPotentials",
"description": "Octopus input parameter \"FilterPotentials\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350422,7 +350517,7 @@
"name": "x_octopus_input_FlushMessages",
"description": "Octopus input parameter \"FlushMessages\" of type \"logical\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350437,7 +350532,7 @@
"name": "x_octopus_input_ForceComplex",
"description": "Octopus input parameter \"ForceComplex\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350452,7 +350547,7 @@
"name": "x_octopus_input_ForceTotalEnforce",
"description": "Octopus input parameter \"ForceTotalEnforce\" of type \"logical\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350467,7 +350562,7 @@
"name": "x_octopus_input_FromScratch",
"description": "Octopus input parameter \"FromScratch\" of type \"logical\" in section \"Execution\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350482,7 +350577,7 @@
"name": "x_octopus_input_FrozenDir",
"description": "Octopus input parameter \"FrozenDir\" of type \"string\" in section\n\"Output::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350497,7 +350592,7 @@
"name": "x_octopus_input_FrozenStates",
"description": "Octopus input parameter \"FrozenStates\" of type \"integer\" in section\n\"Output::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350512,7 +350607,7 @@
"name": "x_octopus_input_GaugeFieldDynamics",
"description": "Octopus input parameter \"GaugeFieldDynamics\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350527,7 +350622,7 @@
"name": "x_octopus_input_GaugeVectorField",
"description": "Octopus input parameter \"GaugeVectorField\" of type \"block\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350542,7 +350637,7 @@
"name": "x_octopus_input_GOCenter",
"description": "Octopus input parameter \"GOCenter\" of type \"logical\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350557,7 +350652,7 @@
"name": "x_octopus_input_GOFireMass",
"description": "Octopus input parameter \"GOFireMass\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350572,7 +350667,7 @@
"name": "x_octopus_input_GOLineTol",
"description": "Octopus input parameter \"GOLineTol\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350587,7 +350682,7 @@
"name": "x_octopus_input_GOMaxIter",
"description": "Octopus input parameter \"GOMaxIter\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350602,7 +350697,7 @@
"name": "x_octopus_input_GOMethod",
"description": "Octopus input parameter \"GOMethod\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350617,7 +350712,7 @@
"name": "x_octopus_input_GOMinimumMove",
"description": "Octopus input parameter \"GOMinimumMove\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350632,7 +350727,7 @@
"name": "x_octopus_input_GOObjective",
"description": "Octopus input parameter \"GOObjective\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350647,7 +350742,7 @@
"name": "x_octopus_input_GOStep",
"description": "Octopus input parameter \"GOStep\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350662,7 +350757,7 @@
"name": "x_octopus_input_GOTolerance",
"description": "Octopus input parameter \"GOTolerance\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350677,7 +350772,7 @@
"name": "x_octopus_input_GuessMagnetDensity",
"description": "Octopus input parameter \"GuessMagnetDensity\" of type \"integer\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350692,7 +350787,7 @@
"name": "x_octopus_input_GyromagneticRatio",
"description": "Octopus input parameter \"GyromagneticRatio\" of type \"float\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350707,7 +350802,7 @@
"name": "x_octopus_input_HamiltonianVariation",
"description": "Octopus input parameter \"HamiltonianVariation\" of type \"integer\" in section\n\"Linear Response::Sternheimer\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350722,7 +350817,7 @@
"name": "x_octopus_input_IgnoreExternalIons",
"description": "Octopus input parameter \"IgnoreExternalIons\" of type \"logical\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350737,7 +350832,7 @@
"name": "x_octopus_input_InitialSpins",
"description": "Octopus input parameter \"InitialSpins\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350752,7 +350847,7 @@
"name": "x_octopus_input_Interaction1DScreening",
"description": "Octopus input parameter \"Interaction1DScreening\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350767,7 +350862,7 @@
"name": "x_octopus_input_Interaction1D",
"description": "Octopus input parameter \"Interaction1D\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350782,7 +350877,7 @@
"name": "x_octopus_input_InvertKSConvAbsDens",
"description": "Octopus input parameter \"InvertKSConvAbsDens\" of type \"float\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350797,7 +350892,7 @@
"name": "x_octopus_input_InvertKSMaxIter",
"description": "Octopus input parameter \"InvertKSMaxIter\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350812,7 +350907,7 @@
"name": "x_octopus_input_InvertKSmethod",
"description": "Octopus input parameter \"InvertKSmethod\" of type \"integer\" in section \"Calculation\nModes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350827,7 +350922,7 @@
"name": "x_octopus_input_InvertKSTargetDensity",
"description": "Octopus input parameter \"InvertKSTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350842,7 +350937,7 @@
"name": "x_octopus_input_InvertKSVerbosity",
"description": "Octopus input parameter \"InvertKSVerbosity\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350857,7 +350952,7 @@
"name": "x_octopus_input_IonicInteraction",
"description": "Octopus input parameter \"IonicInteraction\" of type \"block\" in section\n\"System::Species\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350872,7 +350967,7 @@
"name": "x_octopus_input_IonsConstantVelocity",
"description": "Octopus input parameter \"IonsConstantVelocity\" of type \"logical\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350887,7 +350982,7 @@
"name": "x_octopus_input_IonsTimeDependentDisplacements",
"description": "Octopus input parameter \"IonsTimeDependentDisplacements\" of type \"block\" in\nsection \"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350902,7 +350997,7 @@
"name": "x_octopus_input_KdotPCalcSecondOrder",
"description": "Octopus input parameter \"KdotPCalcSecondOrder\" of type \"logical\" in section\n\"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350917,7 +351012,7 @@
"name": "x_octopus_input_KdotPCalculateEffectiveMasses",
"description": "Octopus input parameter \"KdotPCalculateEffectiveMasses\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350932,7 +351027,7 @@
"name": "x_octopus_input_KdotPEta",
"description": "Octopus input parameter \"KdotPEta\" of type \"float\" in section \"Linear\nResponse::KdotP\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -350947,7 +351042,7 @@
"name": "x_octopus_input_KdotPOccupiedSolutionMethod",
"description": "Octopus input parameter \"KdotPOccupiedSolutionMethod\" of type \"integer\" in section\n\"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350962,7 +351057,7 @@
"name": "x_octopus_input_KdotPUseNonLocalPseudopotential",
"description": "Octopus input parameter \"KdotPUseNonLocalPseudopotential\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350977,7 +351072,7 @@
"name": "x_octopus_input_KdotPVelMethod",
"description": "Octopus input parameter \"KdotPVelMethod\" of type \"integer\" in section \"Linear\nResponse::KdotP\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -350992,7 +351087,7 @@
"name": "x_octopus_input_KPointsGrid",
"description": "Octopus input parameter \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351007,7 +351102,7 @@
"name": "x_octopus_input_KPointsReduced",
"description": "Octopus input parameter \"KPointsReduced\" of type \"block\" in section\n\"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351022,7 +351117,7 @@
"name": "x_octopus_input_KPointsUseSymmetries",
"description": "Octopus input parameter \"KPointsUseSymmetries\" of type \"logical\" in section\n\"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351037,7 +351132,7 @@
"name": "x_octopus_input_KPointsUseTimeReversal",
"description": "Octopus input parameter \"KPointsUseTimeReversal\" of type \"logical\" in section\n\"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351052,7 +351147,7 @@
"name": "x_octopus_input_KPoints",
"description": "Octopus input parameter \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351067,7 +351162,7 @@
"name": "x_octopus_input_KSInversionAsymptotics",
"description": "Octopus input parameter \"KSInversionAsymptotics\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351082,7 +351177,7 @@
"name": "x_octopus_input_KSInversionLevel",
"description": "Octopus input parameter \"KSInversionLevel\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351097,7 +351192,7 @@
"name": "x_octopus_input_LatticeParameters",
"description": "Octopus input parameter \"LatticeParameters\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351112,7 +351207,7 @@
"name": "x_octopus_input_LatticeVectors",
"description": "Octopus input parameter \"LatticeVectors\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351127,7 +351222,7 @@
"name": "x_octopus_input_LB94_modified",
"description": "Octopus input parameter \"LB94_modified\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351142,7 +351237,7 @@
"name": "x_octopus_input_LB94_threshold",
"description": "Octopus input parameter \"LB94_threshold\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351157,7 +351252,7 @@
"name": "x_octopus_input_LCAOAlternative",
"description": "Octopus input parameter \"LCAOAlternative\" of type \"logical\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351172,7 +351267,7 @@
"name": "x_octopus_input_LCAOComplexYlms",
"description": "Octopus input parameter \"LCAOComplexYlms\" of type \"logical\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351187,7 +351282,7 @@
"name": "x_octopus_input_LCAODiagTol",
"description": "Octopus input parameter \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351202,7 +351297,7 @@
"name": "x_octopus_input_LCAODimension",
"description": "Octopus input parameter \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351217,7 +351312,7 @@
"name": "x_octopus_input_LCAOExtraOrbitals",
"description": "Octopus input parameter \"LCAOExtraOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351232,7 +351327,7 @@
"name": "x_octopus_input_LCAOKeepOrbitals",
"description": "Octopus input parameter \"LCAOKeepOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351247,7 +351342,7 @@
"name": "x_octopus_input_LCAOMaximumOrbitalRadius",
"description": "Octopus input parameter \"LCAOMaximumOrbitalRadius\" of type \"float\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351262,7 +351357,7 @@
"name": "x_octopus_input_LCAOScaleFactor",
"description": "Octopus input parameter \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351277,7 +351372,7 @@
"name": "x_octopus_input_LCAOStart",
"description": "Octopus input parameter \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351292,7 +351387,7 @@
"name": "x_octopus_input_LDBaderThreshold",
"description": "Octopus input parameter \"LDBaderThreshold\" of type \"float\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351307,7 +351402,7 @@
"name": "x_octopus_input_LDEnd",
"description": "Octopus input parameter \"LDEnd\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351322,7 +351417,7 @@
"name": "x_octopus_input_LDExtraWrite",
"description": "Octopus input parameter \"LDExtraWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351337,7 +351432,7 @@
"name": "x_octopus_input_LDFilename",
"description": "Octopus input parameter \"LDFilename\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351352,7 +351447,7 @@
"name": "x_octopus_input_LDFolder",
"description": "Octopus input parameter \"LDFolder\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351367,7 +351462,7 @@
"name": "x_octopus_input_LDIonicDipole",
"description": "Octopus input parameter \"LDIonicDipole\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351382,7 +351477,7 @@
"name": "x_octopus_input_LDIterateFolder",
"description": "Octopus input parameter \"LDIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351397,7 +351492,7 @@
"name": "x_octopus_input_LDMultipoleLmax",
"description": "Octopus input parameter \"LDMultipoleLmax\" of type \"integer\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351412,7 +351507,7 @@
"name": "x_octopus_input_LDOutputFormat",
"description": "Octopus input parameter \"LDOutputFormat\" of type \"flag\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351427,7 +351522,7 @@
"name": "x_octopus_input_LDOutput",
"description": "Octopus input parameter \"LDOutput\" of type \"flag\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351442,7 +351537,7 @@
"name": "x_octopus_input_LDOverWrite",
"description": "Octopus input parameter \"LDOverWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351457,7 +351552,7 @@
"name": "x_octopus_input_LDRadiiFile",
"description": "Octopus input parameter \"LDRadiiFile\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351472,7 +351567,7 @@
"name": "x_octopus_input_LDRestartFolder",
"description": "Octopus input parameter \"LDRestartFolder\" of type \"string\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351487,7 +351582,7 @@
"name": "x_octopus_input_LDRestart",
"description": "Octopus input parameter \"LDRestart\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351502,7 +351597,7 @@
"name": "x_octopus_input_LDStart",
"description": "Octopus input parameter \"LDStart\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351517,7 +351612,7 @@
"name": "x_octopus_input_LDStep",
"description": "Octopus input parameter \"LDStep\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351532,7 +351627,7 @@
"name": "x_octopus_input_LDUpdate",
"description": "Octopus input parameter \"LDUpdate\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351547,7 +351642,7 @@
"name": "x_octopus_input_LDUseAtomicRadii",
"description": "Octopus input parameter \"LDUseAtomicRadii\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351562,7 +351657,7 @@
"name": "x_octopus_input_libvdwxcDebug",
"description": "Octopus input parameter \"libvdwxcDebug\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351577,7 +351672,7 @@
"name": "x_octopus_input_libvdwxcMode",
"description": "Octopus input parameter \"libvdwxcMode\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351592,7 +351687,7 @@
"name": "x_octopus_input_libvdwxcVDWFactor",
"description": "Octopus input parameter \"libvdwxcVDWFactor\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351607,7 +351702,7 @@
"name": "x_octopus_input_LinearSolverMaxIter",
"description": "Octopus input parameter \"LinearSolverMaxIter\" of type \"integer\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351622,7 +351717,7 @@
"name": "x_octopus_input_LinearSolver",
"description": "Octopus input parameter \"LinearSolver\" of type \"integer\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351637,7 +351732,7 @@
"name": "x_octopus_input_LocalDomains",
"description": "Octopus input parameter \"LocalDomains\" of type \"block\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351652,7 +351747,7 @@
"name": "x_octopus_input_LocalMagneticMomentsSphereRadius",
"description": "Octopus input parameter \"LocalMagneticMomentsSphereRadius\" of type \"float\" in\nsection \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351667,7 +351762,7 @@
"name": "x_octopus_input_LRConvAbsDens",
"description": "Octopus input parameter \"LRConvAbsDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351682,7 +351777,7 @@
"name": "x_octopus_input_LRConvRelDens",
"description": "Octopus input parameter \"LRConvRelDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351697,7 +351792,7 @@
"name": "x_octopus_input_LRMaximumIter",
"description": "Octopus input parameter \"LRMaximumIter\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351712,7 +351807,7 @@
"name": "x_octopus_input_LRTolAdaptiveFactor",
"description": "Octopus input parameter \"LRTolAdaptiveFactor\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351727,7 +351822,7 @@
"name": "x_octopus_input_LRTolFinalTol",
"description": "Octopus input parameter \"LRTolFinalTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351742,7 +351837,7 @@
"name": "x_octopus_input_LRTolInitTol",
"description": "Octopus input parameter \"LRTolInitTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351757,7 +351852,7 @@
"name": "x_octopus_input_LRTolIterWindow",
"description": "Octopus input parameter \"LRTolIterWindow\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -351772,7 +351867,7 @@
"name": "x_octopus_input_LRTolScheme",
"description": "Octopus input parameter \"LRTolScheme\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351787,7 +351882,7 @@
"name": "x_octopus_input_Lsize",
"description": "Octopus input parameter \"Lsize\" of type \"block\" in section \"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351802,7 +351897,7 @@
"name": "x_octopus_input_MagneticGaugeCorrection",
"description": "Octopus input parameter \"MagneticGaugeCorrection\" of type \"integer\" in section\n\"Linear Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351817,7 +351912,7 @@
"name": "x_octopus_input_MainAxis",
"description": "Octopus input parameter \"MainAxis\" of type \"block\" in section \"Utilities::oct-\ncenter-geom\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351832,7 +351927,7 @@
"name": "x_octopus_input_MassScaling",
"description": "Octopus input parameter \"MassScaling\" of type \"block\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351847,7 +351942,7 @@
"name": "x_octopus_input_MaximumIterBerry",
"description": "Octopus input parameter \"MaximumIterBerry\" of type \"integer\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351862,7 +351957,7 @@
"name": "x_octopus_input_MaximumIter",
"description": "Octopus input parameter \"MaximumIter\" of type \"integer\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351877,7 +351972,7 @@
"name": "x_octopus_input_MemoryLimit",
"description": "Octopus input parameter \"MemoryLimit\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351892,7 +351987,7 @@
"name": "x_octopus_input_MeshBlockSize",
"description": "Octopus input parameter \"MeshBlockSize\" of type \"block\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351907,7 +352002,7 @@
"name": "x_octopus_input_MeshOrder",
"description": "Octopus input parameter \"MeshOrder\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351922,7 +352017,7 @@
"name": "x_octopus_input_MeshPartitionDir",
"description": "Octopus input parameter \"MeshPartitionDir\" of type \"string\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351937,7 +352032,7 @@
"name": "x_octopus_input_MeshPartitionPackage",
"description": "Octopus input parameter \"MeshPartitionPackage\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351952,7 +352047,7 @@
"name": "x_octopus_input_MeshPartitionRead",
"description": "Octopus input parameter \"MeshPartitionRead\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351967,7 +352062,7 @@
"name": "x_octopus_input_MeshPartitionStencil",
"description": "Octopus input parameter \"MeshPartitionStencil\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351982,7 +352077,7 @@
"name": "x_octopus_input_MeshPartitionVirtualSize",
"description": "Octopus input parameter \"MeshPartitionVirtualSize\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -351997,7 +352092,7 @@
"name": "x_octopus_input_MeshPartitionWrite",
"description": "Octopus input parameter \"MeshPartitionWrite\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352012,7 +352107,7 @@
"name": "x_octopus_input_MeshPartition",
"description": "Octopus input parameter \"MeshPartition\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352027,7 +352122,7 @@
"name": "x_octopus_input_MeshUseTopology",
"description": "Octopus input parameter \"MeshUseTopology\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352042,7 +352137,7 @@
"name": "x_octopus_input_MixField",
"description": "Octopus input parameter \"MixField\" of type \"integer\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352057,7 +352152,7 @@
"name": "x_octopus_input_MixingPreconditioner",
"description": "Octopus input parameter \"MixingPreconditioner\" of type \"logical\" in section\n\"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352072,7 +352167,7 @@
"name": "x_octopus_input_MixingScheme",
"description": "Octopus input parameter \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352087,7 +352182,7 @@
"name": "x_octopus_input_Mixing",
"description": "Octopus input parameter \"Mixing\" of type \"float\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352102,7 +352197,7 @@
"name": "x_octopus_input_MixInterval",
"description": "Octopus input parameter \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352117,7 +352212,7 @@
"name": "x_octopus_input_MixNumberSteps",
"description": "Octopus input parameter \"MixNumberSteps\" of type \"integer\" in section\n\"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352132,7 +352227,7 @@
"name": "x_octopus_input_MomentumTransfer",
"description": "Octopus input parameter \"MomentumTransfer\" of type \"block\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352147,7 +352242,7 @@
"name": "x_octopus_input_MoveIons",
"description": "Octopus input parameter \"MoveIons\" of type \"logical\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352162,7 +352257,7 @@
"name": "x_octopus_input_MPIDebugHook",
"description": "Octopus input parameter \"MPIDebugHook\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352177,7 +352272,7 @@
"name": "x_octopus_input_MultigridLevels",
"description": "Octopus input parameter \"MultigridLevels\" of type \"integer\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352192,7 +352287,7 @@
"name": "x_octopus_input_MultiResolutionArea",
"description": "Octopus input parameter \"MultiResolutionArea\" of type \"block\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352207,7 +352302,7 @@
"name": "x_octopus_input_MultiResolutionInterpolationOrder",
"description": "Octopus input parameter \"MultiResolutionInterpolationOrder\" of type \"integer\" in\nsection \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352222,7 +352317,7 @@
"name": "x_octopus_input_NDimModelmb",
"description": "Octopus input parameter \"NDimModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352237,7 +352332,7 @@
"name": "x_octopus_input_NFFTCutoff",
"description": "Octopus input parameter \"NFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352252,7 +352347,7 @@
"name": "x_octopus_input_NFFTGuruInterface",
"description": "Octopus input parameter \"NFFTGuruInterface\" of type \"logical\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352267,7 +352362,7 @@
"name": "x_octopus_input_NFFTOversampling",
"description": "Octopus input parameter \"NFFTOversampling\" of type \"float\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352282,7 +352377,7 @@
"name": "x_octopus_input_NFFTPrecompute",
"description": "Octopus input parameter \"NFFTPrecompute\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352297,7 +352392,7 @@
"name": "x_octopus_input_NLOperatorCompactBoundaries",
"description": "Octopus input parameter \"NLOperatorCompactBoundaries\" of type \"logical\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352312,7 +352407,7 @@
"name": "x_octopus_input_NParticleModelmb",
"description": "Octopus input parameter \"NParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352327,7 +352422,7 @@
"name": "x_octopus_input_NTypeParticleModelmb",
"description": "Octopus input parameter \"NTypeParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352342,7 +352437,7 @@
"name": "x_octopus_input_Occupations",
"description": "Octopus input parameter \"Occupations\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352357,7 +352452,7 @@
"name": "x_octopus_input_OCTCheckGradient",
"description": "Octopus input parameter \"OCTCheckGradient\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352372,7 +352467,7 @@
"name": "x_octopus_input_OCTClassicalTarget",
"description": "Octopus input parameter \"OCTClassicalTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352387,7 +352482,7 @@
"name": "x_octopus_input_OCTControlFunctionOmegaMax",
"description": "Octopus input parameter \"OCTControlFunctionOmegaMax\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352402,7 +352497,7 @@
"name": "x_octopus_input_OCTControlFunctionRepresentation",
"description": "Octopus input parameter \"OCTControlFunctionRepresentation\" of type \"integer\" in\nsection \"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352417,7 +352512,7 @@
"name": "x_octopus_input_OCTControlFunctionType",
"description": "Octopus input parameter \"OCTControlFunctionType\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352432,7 +352527,7 @@
"name": "x_octopus_input_OCTCurrentFunctional",
"description": "Octopus input parameter \"OCTCurrentFunctional\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352447,7 +352542,7 @@
"name": "x_octopus_input_OCTCurrentWeight",
"description": "Octopus input parameter \"OCTCurrentWeight\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352462,7 +352557,7 @@
"name": "x_octopus_input_OCTDelta",
"description": "Octopus input parameter \"OCTDelta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352477,7 +352572,7 @@
"name": "x_octopus_input_OCTDirectStep",
"description": "Octopus input parameter \"OCTDirectStep\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352492,7 +352587,7 @@
"name": "x_octopus_input_OCTDoubleCheck",
"description": "Octopus input parameter \"OCTDoubleCheck\" of type \"logical\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352507,7 +352602,7 @@
"name": "x_octopus_input_OCTDumpIntermediate",
"description": "Octopus input parameter \"OCTDumpIntermediate\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352522,7 +352617,7 @@
"name": "x_octopus_input_OCTEps",
"description": "Octopus input parameter \"OCTEps\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352537,7 +352632,7 @@
"name": "x_octopus_input_OCTEta",
"description": "Octopus input parameter \"OCTEta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352552,7 +352647,7 @@
"name": "x_octopus_input_OCTExcludedStates",
"description": "Octopus input parameter \"OCTExcludedStates\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352567,7 +352662,7 @@
"name": "x_octopus_input_OCTFilter",
"description": "Octopus input parameter \"OCTFilter\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352582,7 +352677,7 @@
"name": "x_octopus_input_OCTFixFluenceTo",
"description": "Octopus input parameter \"OCTFixFluenceTo\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352597,7 +352692,7 @@
"name": "x_octopus_input_OCTFixInitialFluence",
"description": "Octopus input parameter \"OCTFixInitialFluence\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352612,7 +352707,7 @@
"name": "x_octopus_input_OCTHarmonicWeight",
"description": "Octopus input parameter \"OCTHarmonicWeight\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352627,7 +352722,7 @@
"name": "x_octopus_input_OCTInitialState",
"description": "Octopus input parameter \"OCTInitialState\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352642,7 +352737,7 @@
"name": "x_octopus_input_OCTInitialTransformStates",
"description": "Octopus input parameter \"OCTInitialTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352657,7 +352752,7 @@
"name": "x_octopus_input_OCTInitialUserdefined",
"description": "Octopus input parameter \"OCTInitialUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352672,7 +352767,7 @@
"name": "x_octopus_input_OCTLaserEnvelope",
"description": "Octopus input parameter \"OCTLaserEnvelope\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352687,7 +352782,7 @@
"name": "x_octopus_input_OCTLocalTarget",
"description": "Octopus input parameter \"OCTLocalTarget\" of type \"string\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352702,7 +352797,7 @@
"name": "x_octopus_input_OCTMaxIter",
"description": "Octopus input parameter \"OCTMaxIter\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352717,7 +352812,7 @@
"name": "x_octopus_input_OCTMomentumDerivatives",
"description": "Octopus input parameter \"OCTMomentumDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352732,7 +352827,7 @@
"name": "x_octopus_input_OCTNumberCheckPoints",
"description": "Octopus input parameter \"OCTNumberCheckPoints\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352747,7 +352842,7 @@
"name": "x_octopus_input_OCTOptimizeHarmonicSpectrum",
"description": "Octopus input parameter \"OCTOptimizeHarmonicSpectrum\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352762,7 +352857,7 @@
"name": "x_octopus_input_OCTPenalty",
"description": "Octopus input parameter \"OCTPenalty\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -352777,7 +352872,7 @@
"name": "x_octopus_input_OCTPositionDerivatives",
"description": "Octopus input parameter \"OCTPositionDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352792,7 +352887,7 @@
"name": "x_octopus_input_OCTRandomInitialGuess",
"description": "Octopus input parameter \"OCTRandomInitialGuess\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352807,7 +352902,7 @@
"name": "x_octopus_input_OCTScheme",
"description": "Octopus input parameter \"OCTScheme\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352822,7 +352917,7 @@
"name": "x_octopus_input_OCTSpatialCurrWeight",
"description": "Octopus input parameter \"OCTSpatialCurrWeight\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352837,7 +352932,7 @@
"name": "x_octopus_input_OCTStartIterCurrTg",
"description": "Octopus input parameter \"OCTStartIterCurrTg\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352852,7 +352947,7 @@
"name": "x_octopus_input_OCTTargetDensityFromState",
"description": "Octopus input parameter \"OCTTargetDensityFromState\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352867,7 +352962,7 @@
"name": "x_octopus_input_OCTTargetDensity",
"description": "Octopus input parameter \"OCTTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352882,7 +352977,7 @@
"name": "x_octopus_input_OCTTargetOperator",
"description": "Octopus input parameter \"OCTTargetOperator\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352897,7 +352992,7 @@
"name": "x_octopus_input_OCTTargetSpin",
"description": "Octopus input parameter \"OCTTargetSpin\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352912,7 +353007,7 @@
"name": "x_octopus_input_OCTTargetTransformStates",
"description": "Octopus input parameter \"OCTTargetTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352927,7 +353022,7 @@
"name": "x_octopus_input_OCTTargetUserdefined",
"description": "Octopus input parameter \"OCTTargetUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352942,7 +353037,7 @@
"name": "x_octopus_input_OCTTdTarget",
"description": "Octopus input parameter \"OCTTdTarget\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352957,7 +353052,7 @@
"name": "x_octopus_input_OCTVelocityDerivatives",
"description": "Octopus input parameter \"OCTVelocityDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352972,7 +353067,7 @@
"name": "x_octopus_input_OCTVelocityTarget",
"description": "Octopus input parameter \"OCTVelocityTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -352987,7 +353082,7 @@
"name": "x_octopus_input_OEPLevel",
"description": "Octopus input parameter \"OEPLevel\" of type \"integer\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353002,7 +353097,7 @@
"name": "x_octopus_input_OEPMixing",
"description": "Octopus input parameter \"OEPMixing\" of type \"float\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353017,7 +353112,7 @@
"name": "x_octopus_input_OnlyUserDefinedInitialStates",
"description": "Octopus input parameter \"OnlyUserDefinedInitialStates\" of type \"logical\" in\nsection \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353032,7 +353127,7 @@
"name": "x_octopus_input_OpenCLBenchmark",
"description": "Octopus input parameter \"OpenCLBenchmark\" of type \"logical\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353047,7 +353142,7 @@
"name": "x_octopus_input_OpenCLDevice",
"description": "Octopus input parameter \"OpenCLDevice\" of type \"integer\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353062,7 +353157,7 @@
"name": "x_octopus_input_OpenCLPlatform",
"description": "Octopus input parameter \"OpenCLPlatform\" of type \"integer\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353077,7 +353172,7 @@
"name": "x_octopus_input_OpenSCADIsovalue",
"description": "Octopus input parameter \"OpenSCADIsovalue\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353092,7 +353187,7 @@
"name": "x_octopus_input_OperateComplexSingle",
"description": "Octopus input parameter \"OperateComplexSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353107,7 +353202,7 @@
"name": "x_octopus_input_OperateComplex",
"description": "Octopus input parameter \"OperateComplex\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353122,7 +353217,7 @@
"name": "x_octopus_input_OperateDouble",
"description": "Octopus input parameter \"OperateDouble\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353137,7 +353232,7 @@
"name": "x_octopus_input_OperateOpenCL",
"description": "Octopus input parameter \"OperateOpenCL\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353152,7 +353247,7 @@
"name": "x_octopus_input_OperateSingle",
"description": "Octopus input parameter \"OperateSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353167,7 +353262,7 @@
"name": "x_octopus_input_OutputBandsGnuplotMode",
"description": "Octopus input parameter \"OutputBandsGnuplotMode\" of type \"logical\" in section\n\"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353182,7 +353277,7 @@
"name": "x_octopus_input_OutputBandsGraceMode",
"description": "Octopus input parameter \"OutputBandsGraceMode\" of type \"logical\" in section\n\"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353197,7 +353292,7 @@
"name": "x_octopus_input_OutputDuringSCF",
"description": "Octopus input parameter \"OutputDuringSCF\" of type \"logical\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353212,7 +353307,7 @@
"name": "x_octopus_input_OutputFormat",
"description": "Octopus input parameter \"OutputFormat\" of type \"flag\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353227,7 +353322,7 @@
"name": "x_octopus_input_OutputInterval",
"description": "Octopus input parameter \"OutputInterval\" of type \"integer\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353242,7 +353337,7 @@
"name": "x_octopus_input_OutputIterDir",
"description": "Octopus input parameter \"OutputIterDir\" of type \"string\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353257,7 +353352,7 @@
"name": "x_octopus_input_OutputMatrixElements",
"description": "Octopus input parameter \"OutputMatrixElements\" of type \"flag\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353272,7 +353367,7 @@
"name": "x_octopus_input_OutputMEMultipoles",
"description": "Octopus input parameter \"OutputMEMultipoles\" of type \"integer\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353287,7 +353382,7 @@
"name": "x_octopus_input_OutputWfsNumber",
"description": "Octopus input parameter \"OutputWfsNumber\" of type \"string\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353302,7 +353397,7 @@
"name": "x_octopus_input_Output",
"description": "Octopus input parameter \"Output\" of type \"flag\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353317,7 +353412,7 @@
"name": "x_octopus_input_ParallelizationNumberSlaves",
"description": "Octopus input parameter \"ParallelizationNumberSlaves\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353332,7 +353427,7 @@
"name": "x_octopus_input_ParallelizationOfDerivatives",
"description": "Octopus input parameter \"ParallelizationOfDerivatives\" of type \"integer\" in\nsection \"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353347,7 +353442,7 @@
"name": "x_octopus_input_ParallelizationPoissonAllNodes",
"description": "Octopus input parameter \"ParallelizationPoissonAllNodes\" of type \"logical\" in\nsection \"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353362,7 +353457,7 @@
"name": "x_octopus_input_ParDomains",
"description": "Octopus input parameter \"ParDomains\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353377,7 +353472,7 @@
"name": "x_octopus_input_ParKPoints",
"description": "Octopus input parameter \"ParKPoints\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353392,7 +353487,7 @@
"name": "x_octopus_input_ParOther",
"description": "Octopus input parameter \"ParOther\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353407,7 +353502,7 @@
"name": "x_octopus_input_ParStates",
"description": "Octopus input parameter \"ParStates\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353422,7 +353517,7 @@
"name": "x_octopus_input_ParticleMass",
"description": "Octopus input parameter \"ParticleMass\" of type \"float\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353437,7 +353532,7 @@
"name": "x_octopus_input_PartitionPrint",
"description": "Octopus input parameter \"PartitionPrint\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353452,7 +353547,7 @@
"name": "x_octopus_input_PCMCalcMethod",
"description": "Octopus input parameter \"PCMCalcMethod\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353467,7 +353562,7 @@
"name": "x_octopus_input_PCMCalculation",
"description": "Octopus input parameter \"PCMCalculation\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353482,7 +353577,7 @@
"name": "x_octopus_input_PCMCavity",
"description": "Octopus input parameter \"PCMCavity\" of type \"string\" in section \"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353497,7 +353592,7 @@
"name": "x_octopus_input_PCMChargeSmearNN",
"description": "Octopus input parameter \"PCMChargeSmearNN\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353512,7 +353607,7 @@
"name": "x_octopus_input_PCMDynamicEpsilon",
"description": "Octopus input parameter \"PCMDynamicEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353527,7 +353622,7 @@
"name": "x_octopus_input_PCMGamessBenchmark",
"description": "Octopus input parameter \"PCMGamessBenchmark\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353542,7 +353637,7 @@
"name": "x_octopus_input_PCMQtotTol",
"description": "Octopus input parameter \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353557,7 +353652,7 @@
"name": "x_octopus_input_PCMRadiusScaling",
"description": "Octopus input parameter \"PCMRadiusScaling\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353572,7 +353667,7 @@
"name": "x_octopus_input_PCMRenormCharges",
"description": "Octopus input parameter \"PCMRenormCharges\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353587,7 +353682,7 @@
"name": "x_octopus_input_PCMSmearingFactor",
"description": "Octopus input parameter \"PCMSmearingFactor\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353602,7 +353697,7 @@
"name": "x_octopus_input_PCMSpheresOnH",
"description": "Octopus input parameter \"PCMSpheresOnH\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353617,7 +353712,7 @@
"name": "x_octopus_input_PCMStaticEpsilon",
"description": "Octopus input parameter \"PCMStaticEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353632,7 +353727,7 @@
"name": "x_octopus_input_PCMTessSubdivider",
"description": "Octopus input parameter \"PCMTessSubdivider\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353647,7 +353742,7 @@
"name": "x_octopus_input_PCMUpdateIter",
"description": "Octopus input parameter \"PCMUpdateIter\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353662,7 +353757,7 @@
"name": "x_octopus_input_PCMVdWRadii",
"description": "Octopus input parameter \"PCMVdWRadii\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353677,7 +353772,7 @@
"name": "x_octopus_input_PDBClassical",
"description": "Octopus input parameter \"PDBClassical\" of type \"string\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353692,7 +353787,7 @@
"name": "x_octopus_input_PDBCoordinates",
"description": "Octopus input parameter \"PDBCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353707,7 +353802,7 @@
"name": "x_octopus_input_PDBVelocities",
"description": "Octopus input parameter \"PDBVelocities\" of type \"string\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353722,7 +353817,7 @@
"name": "x_octopus_input_PeriodicDimensions",
"description": "Octopus input parameter \"PeriodicDimensions\" of type \"integer\" in section \"System\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353737,7 +353832,7 @@
"name": "x_octopus_input_PES_Flux_ARPES_grid",
"description": "Octopus input parameter \"PES_Flux_ARPES_grid\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353752,7 +353847,7 @@
"name": "x_octopus_input_PES_Flux_AvoidAB",
"description": "Octopus input parameter \"PES_Flux_AvoidAB\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353767,7 +353862,7 @@
"name": "x_octopus_input_PES_Flux_BZones",
"description": "Octopus input parameter \"PES_Flux_BZones\" of type \"block\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353782,7 +353877,7 @@
"name": "x_octopus_input_PES_Flux_DeltaK",
"description": "Octopus input parameter \"PES_Flux_DeltaK\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353797,7 +353892,7 @@
"name": "x_octopus_input_PES_Flux_EnergyGrid",
"description": "Octopus input parameter \"PES_Flux_EnergyGrid\" of type \"block\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353812,7 +353907,7 @@
"name": "x_octopus_input_PES_Flux_Gpoint_Upsample",
"description": "Octopus input parameter \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353827,7 +353922,7 @@
"name": "x_octopus_input_PES_Flux_Kmax",
"description": "Octopus input parameter \"PES_Flux_Kmax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353842,7 +353937,7 @@
"name": "x_octopus_input_PES_Flux_Lmax",
"description": "Octopus input parameter \"PES_Flux_Lmax\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353857,7 +353952,7 @@
"name": "x_octopus_input_PES_Flux_Lsize",
"description": "Octopus input parameter \"PES_Flux_Lsize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353872,7 +353967,7 @@
"name": "x_octopus_input_PES_Flux_Offset",
"description": "Octopus input parameter \"PES_Flux_Offset\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353887,7 +353982,7 @@
"name": "x_octopus_input_PES_Flux_Radius",
"description": "Octopus input parameter \"PES_Flux_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -353902,7 +353997,7 @@
"name": "x_octopus_input_PES_Flux_Shape",
"description": "Octopus input parameter \"PES_Flux_Shape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353917,7 +354012,7 @@
"name": "x_octopus_input_PES_Flux_StepsPhiK",
"description": "Octopus input parameter \"PES_Flux_StepsPhiK\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353932,7 +354027,7 @@
"name": "x_octopus_input_PES_Flux_StepsPhiR",
"description": "Octopus input parameter \"PES_Flux_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353947,7 +354042,7 @@
"name": "x_octopus_input_PES_Flux_StepsThetaK",
"description": "Octopus input parameter \"PES_Flux_StepsThetaK\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353962,7 +354057,7 @@
"name": "x_octopus_input_PES_Flux_StepsThetaR",
"description": "Octopus input parameter \"PES_Flux_StepsThetaR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353977,7 +354072,7 @@
"name": "x_octopus_input_PES_Flux_UseMemory",
"description": "Octopus input parameter \"PES_Flux_UseMemory\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -353992,7 +354087,7 @@
"name": "x_octopus_input_PES_spm_DeltaOmega",
"description": "Octopus input parameter \"PES_spm_DeltaOmega\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354007,7 +354102,7 @@
"name": "x_octopus_input_PES_spm_OmegaMax",
"description": "Octopus input parameter \"PES_spm_OmegaMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354022,7 +354117,7 @@
"name": "x_octopus_input_PES_spm_points",
"description": "Octopus input parameter \"PES_spm_points\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354037,7 +354132,7 @@
"name": "x_octopus_input_PES_spm_Radius",
"description": "Octopus input parameter \"PES_spm_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354052,7 +354147,7 @@
"name": "x_octopus_input_PES_spm_recipe",
"description": "Octopus input parameter \"PES_spm_recipe\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354067,7 +354162,7 @@
"name": "x_octopus_input_PES_spm_StepsPhiR",
"description": "Octopus input parameter \"PES_spm_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354082,7 +354177,7 @@
"name": "x_octopus_input_PES_spm_StepsThetaR",
"description": "Octopus input parameter \"PES_spm_StepsThetaR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354097,7 +354192,7 @@
"name": "x_octopus_input_PESMask2PEnlargeFactor",
"description": "Octopus input parameter \"PESMask2PEnlargeFactor\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354112,7 +354207,7 @@
"name": "x_octopus_input_PESMaskEnlargeFactor",
"description": "Octopus input parameter \"PESMaskEnlargeFactor\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354127,7 +354222,7 @@
"name": "x_octopus_input_PESMaskFilterCutOff",
"description": "Octopus input parameter \"PESMaskFilterCutOff\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354142,7 +354237,7 @@
"name": "x_octopus_input_PESMaskIncludePsiA",
"description": "Octopus input parameter \"PESMaskIncludePsiA\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354157,7 +354252,7 @@
"name": "x_octopus_input_PESMaskMode",
"description": "Octopus input parameter \"PESMaskMode\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354172,7 +354267,7 @@
"name": "x_octopus_input_PESMaskPlaneWaveProjection",
"description": "Octopus input parameter \"PESMaskPlaneWaveProjection\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354187,7 +354282,7 @@
"name": "x_octopus_input_PESMaskShape",
"description": "Octopus input parameter \"PESMaskShape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354202,7 +354297,7 @@
"name": "x_octopus_input_PESMaskSize",
"description": "Octopus input parameter \"PESMaskSize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354217,7 +354312,7 @@
"name": "x_octopus_input_PESMaskSpectEnergyMax",
"description": "Octopus input parameter \"PESMaskSpectEnergyMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354232,7 +354327,7 @@
"name": "x_octopus_input_PESMaskSpectEnergyStep",
"description": "Octopus input parameter \"PESMaskSpectEnergyStep\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354247,7 +354342,7 @@
"name": "x_octopus_input_PESMaskStartTime",
"description": "Octopus input parameter \"PESMaskStartTime\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354262,7 +354357,7 @@
"name": "x_octopus_input_PhotoelectronSpectrumOutput",
"description": "Octopus input parameter \"PhotoelectronSpectrumOutput\" of type \"flag\" in section\n\"Utilities::oct-photoelectron_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354277,7 +354372,7 @@
"name": "x_octopus_input_PhotoelectronSpectrumResolveStates",
"description": "Octopus input parameter \"PhotoelectronSpectrumResolveStates\" of type \"block\" in\nsection \"Utilities::oct-photoelectron_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354292,7 +354387,7 @@
"name": "x_octopus_input_PhotoElectronSpectrum",
"description": "Octopus input parameter \"PhotoElectronSpectrum\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354307,7 +354402,7 @@
"name": "x_octopus_input_PNFFTCutoff",
"description": "Octopus input parameter \"PNFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354322,7 +354417,7 @@
"name": "x_octopus_input_PNFFTOversampling",
"description": "Octopus input parameter \"PNFFTOversampling\" of type \"float\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354337,7 +354432,7 @@
"name": "x_octopus_input_Poisson1DSoftCoulombParam",
"description": "Octopus input parameter \"Poisson1DSoftCoulombParam\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354352,7 +354447,7 @@
"name": "x_octopus_input_PoissonCutoffRadius",
"description": "Octopus input parameter \"PoissonCutoffRadius\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354367,7 +354462,7 @@
"name": "x_octopus_input_PoissonFFTKernel",
"description": "Octopus input parameter \"PoissonFFTKernel\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354382,7 +354477,7 @@
"name": "x_octopus_input_PoissonSolverBoundaries",
"description": "Octopus input parameter \"PoissonSolverBoundaries\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354397,7 +354492,7 @@
"name": "x_octopus_input_PoissonSolverISFParallelData",
"description": "Octopus input parameter \"PoissonSolverISFParallelData\" of type \"logical\" in\nsection \"Hamiltonian::Poisson::ISF\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354412,7 +354507,7 @@
"name": "x_octopus_input_PoissonSolverMaxIter",
"description": "Octopus input parameter \"PoissonSolverMaxIter\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354427,7 +354522,7 @@
"name": "x_octopus_input_PoissonSolverMaxMultipole",
"description": "Octopus input parameter \"PoissonSolverMaxMultipole\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354442,7 +354537,7 @@
"name": "x_octopus_input_PoissonSolverMGMaxCycles",
"description": "Octopus input parameter \"PoissonSolverMGMaxCycles\" of type \"integer\" in section\n\"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354457,7 +354552,7 @@
"name": "x_octopus_input_PoissonSolverMGPostsmoothingSteps",
"description": "Octopus input parameter \"PoissonSolverMGPostsmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354472,7 +354567,7 @@
"name": "x_octopus_input_PoissonSolverMGPresmoothingSteps",
"description": "Octopus input parameter \"PoissonSolverMGPresmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354487,7 +354582,7 @@
"name": "x_octopus_input_PoissonSolverMGRelaxationFactor",
"description": "Octopus input parameter \"PoissonSolverMGRelaxationFactor\" of type \"float\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354502,7 +354597,7 @@
"name": "x_octopus_input_PoissonSolverMGRelaxationMethod",
"description": "Octopus input parameter \"PoissonSolverMGRelaxationMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354517,7 +354612,7 @@
"name": "x_octopus_input_PoissonSolverMGRestrictionMethod",
"description": "Octopus input parameter \"PoissonSolverMGRestrictionMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354532,7 +354627,7 @@
"name": "x_octopus_input_PoissonSolverNodes",
"description": "Octopus input parameter \"PoissonSolverNodes\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354547,7 +354642,7 @@
"name": "x_octopus_input_PoissonSolverThreshold",
"description": "Octopus input parameter \"PoissonSolverThreshold\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354562,7 +354657,7 @@
"name": "x_octopus_input_PoissonSolver",
"description": "Octopus input parameter \"PoissonSolver\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354577,7 +354672,7 @@
"name": "x_octopus_input_PreconditionerFilterFactor",
"description": "Octopus input parameter \"PreconditionerFilterFactor\" of type \"float\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354592,7 +354687,7 @@
"name": "x_octopus_input_Preconditioner",
"description": "Octopus input parameter \"Preconditioner\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354607,7 +354702,7 @@
"name": "x_octopus_input_Preorthogonalization",
"description": "Octopus input parameter \"Preorthogonalization\" of type \"logical\" in section\n\"Linear Response::Sternheimer\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354622,7 +354717,7 @@
"name": "x_octopus_input_ProfilingAllNodes",
"description": "Octopus input parameter \"ProfilingAllNodes\" of type \"logical\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354637,7 +354732,7 @@
"name": "x_octopus_input_ProfilingMode",
"description": "Octopus input parameter \"ProfilingMode\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354652,7 +354747,7 @@
"name": "x_octopus_input_PropagationSpectrumDampFactor",
"description": "Octopus input parameter \"PropagationSpectrumDampFactor\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354667,7 +354762,7 @@
"name": "x_octopus_input_PropagationSpectrumDampMode",
"description": "Octopus input parameter \"PropagationSpectrumDampMode\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354682,7 +354777,7 @@
"name": "x_octopus_input_PropagationSpectrumEndTime",
"description": "Octopus input parameter \"PropagationSpectrumEndTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354697,7 +354792,7 @@
"name": "x_octopus_input_PropagationSpectrumEnergyStep",
"description": "Octopus input parameter \"PropagationSpectrumEnergyStep\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354712,7 +354807,7 @@
"name": "x_octopus_input_PropagationSpectrumMaxEnergy",
"description": "Octopus input parameter \"PropagationSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354727,7 +354822,7 @@
"name": "x_octopus_input_PropagationSpectrumSigmaDiagonalization",
"description": "Octopus input parameter \"PropagationSpectrumSigmaDiagonalization\" of type\n\"logical\" in section \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354742,7 +354837,7 @@
"name": "x_octopus_input_PropagationSpectrumStartTime",
"description": "Octopus input parameter \"PropagationSpectrumStartTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354757,7 +354852,7 @@
"name": "x_octopus_input_PropagationSpectrumTransform",
"description": "Octopus input parameter \"PropagationSpectrumTransform\" of type \"integer\" in\nsection \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354772,7 +354867,7 @@
"name": "x_octopus_input_PropagationSpectrumType",
"description": "Octopus input parameter \"PropagationSpectrumType\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354787,7 +354882,7 @@
"name": "x_octopus_input_PseudopotentialSet",
"description": "Octopus input parameter \"PseudopotentialSet\" of type \"integer\" in section\n\"System::Species\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354802,7 +354897,7 @@
"name": "x_octopus_input_Radius",
"description": "Octopus input parameter \"Radius\" of type \"float\" in section \"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354817,7 +354912,7 @@
"name": "x_octopus_input_RandomVelocityTemp",
"description": "Octopus input parameter \"RandomVelocityTemp\" of type \"float\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354832,7 +354927,7 @@
"name": "x_octopus_input_RashbaSpinOrbitCoupling",
"description": "Octopus input parameter \"RashbaSpinOrbitCoupling\" of type \"float\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354847,7 +354942,7 @@
"name": "x_octopus_input_RDMConvEner",
"description": "Octopus input parameter \"RDMConvEner\" of type \"float\" in section \"SCF::RDMFT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354862,7 +354957,7 @@
"name": "x_octopus_input_RDMTolerance",
"description": "Octopus input parameter \"RDMTolerance\" of type \"float\" in section \"SCF::RDMFT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -354877,7 +354972,7 @@
"name": "x_octopus_input_RecalculateGSDuringEvolution",
"description": "Octopus input parameter \"RecalculateGSDuringEvolution\" of type \"logical\" in\nsection \"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354892,7 +354987,7 @@
"name": "x_octopus_input_ReducedCoordinates",
"description": "Octopus input parameter \"ReducedCoordinates\" of type \"block\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354907,7 +355002,7 @@
"name": "x_octopus_input_RelativisticCorrection",
"description": "Octopus input parameter \"RelativisticCorrection\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354922,7 +355017,7 @@
"name": "x_octopus_input_ReportMemory",
"description": "Octopus input parameter \"ReportMemory\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354937,7 +355032,7 @@
"name": "x_octopus_input_ResponseMethod",
"description": "Octopus input parameter \"ResponseMethod\" of type \"integer\" in section \"Linear\nResponse\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354952,7 +355047,7 @@
"name": "x_octopus_input_RestartFixedOccupations",
"description": "Octopus input parameter \"RestartFixedOccupations\" of type \"logical\" in section\n\"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354967,7 +355062,7 @@
"name": "x_octopus_input_RestartOptions",
"description": "Octopus input parameter \"RestartOptions\" of type \"block\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354982,7 +355077,7 @@
"name": "x_octopus_input_RestartReorderOccs",
"description": "Octopus input parameter \"RestartReorderOccs\" of type \"logical\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -354997,7 +355092,7 @@
"name": "x_octopus_input_RestartWriteInterval",
"description": "Octopus input parameter \"RestartWriteInterval\" of type \"integer\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355012,7 +355107,7 @@
"name": "x_octopus_input_RestartWrite",
"description": "Octopus input parameter \"RestartWrite\" of type \"logical\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355027,7 +355122,7 @@
"name": "x_octopus_input_RootSolverAbsTolerance",
"description": "Octopus input parameter \"RootSolverAbsTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355042,7 +355137,7 @@
"name": "x_octopus_input_RootSolverHavePolynomial",
"description": "Octopus input parameter \"RootSolverHavePolynomial\" of type \"logical\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355057,7 +355152,7 @@
"name": "x_octopus_input_RootSolverMaxIter",
"description": "Octopus input parameter \"RootSolverMaxIter\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355072,7 +355167,7 @@
"name": "x_octopus_input_RootSolverRelTolerance",
"description": "Octopus input parameter \"RootSolverRelTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355087,7 +355182,7 @@
"name": "x_octopus_input_RootSolverWSRadius",
"description": "Octopus input parameter \"RootSolverWSRadius\" of type \"float\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355102,7 +355197,7 @@
"name": "x_octopus_input_RootSolver",
"description": "Octopus input parameter \"RootSolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355117,7 +355212,7 @@
"name": "x_octopus_input_ScaLAPACKCompatible",
"description": "Octopus input parameter \"ScaLAPACKCompatible\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355132,7 +355227,7 @@
"name": "x_octopus_input_SCDM_EXX",
"description": "Octopus input parameter \"SCDM_EXX\" of type \"logical\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355147,7 +355242,7 @@
"name": "x_octopus_input_SCDM_verbose",
"description": "Octopus input parameter \"SCDM_verbose\" of type \"logical\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355162,7 +355257,7 @@
"name": "x_octopus_input_SCDMCutoffRadius",
"description": "Octopus input parameter \"SCDMCutoffRadius\" of type \"float\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355177,7 +355272,7 @@
"name": "x_octopus_input_SCFCalculateDipole",
"description": "Octopus input parameter \"SCFCalculateDipole\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355192,7 +355287,7 @@
"name": "x_octopus_input_SCFCalculateForces",
"description": "Octopus input parameter \"SCFCalculateForces\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355207,7 +355302,7 @@
"name": "x_octopus_input_SCFCalculatePartialCharges",
"description": "Octopus input parameter \"SCFCalculatePartialCharges\" of type \"logical\" in section\n\"SCF\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355222,7 +355317,7 @@
"name": "x_octopus_input_SCFinLCAO",
"description": "Octopus input parameter \"SCFinLCAO\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355237,7 +355332,7 @@
"name": "x_octopus_input_SICCorrection",
"description": "Octopus input parameter \"SICCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355252,7 +355347,7 @@
"name": "x_octopus_input_SmearingFunction",
"description": "Octopus input parameter \"SmearingFunction\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355267,7 +355362,7 @@
"name": "x_octopus_input_SmearingMPOrder",
"description": "Octopus input parameter \"SmearingMPOrder\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355282,7 +355377,7 @@
"name": "x_octopus_input_Smearing",
"description": "Octopus input parameter \"Smearing\" of type \"float\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355297,7 +355392,7 @@
"name": "x_octopus_input_SOStrength",
"description": "Octopus input parameter \"SOStrength\" of type \"float\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355312,7 +355407,7 @@
"name": "x_octopus_input_Spacing",
"description": "Octopus input parameter \"Spacing\" of type \"float\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355327,7 +355422,7 @@
"name": "x_octopus_input_SPARSKITAbsTolerance",
"description": "Octopus input parameter \"SPARSKITAbsTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355342,7 +355437,7 @@
"name": "x_octopus_input_SPARSKITIterOut",
"description": "Octopus input parameter \"SPARSKITIterOut\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355357,7 +355452,7 @@
"name": "x_octopus_input_SPARSKITKrylovSubspaceSize",
"description": "Octopus input parameter \"SPARSKITKrylovSubspaceSize\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355372,7 +355467,7 @@
"name": "x_octopus_input_SPARSKITMaxIter",
"description": "Octopus input parameter \"SPARSKITMaxIter\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355387,7 +355482,7 @@
"name": "x_octopus_input_SPARSKITRelTolerance",
"description": "Octopus input parameter \"SPARSKITRelTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355402,7 +355497,7 @@
"name": "x_octopus_input_SPARSKITSolver",
"description": "Octopus input parameter \"SPARSKITSolver\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355417,7 +355512,7 @@
"name": "x_octopus_input_SPARSKITVerboseSolver",
"description": "Octopus input parameter \"SPARSKITVerboseSolver\" of type \"logical\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355432,7 +355527,7 @@
"name": "x_octopus_input_SpeciesProjectorSphereThreshold",
"description": "Octopus input parameter \"SpeciesProjectorSphereThreshold\" of type \"float\" in\nsection \"System::Species\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355447,7 +355542,7 @@
"name": "x_octopus_input_SpeciesTimeDependent",
"description": "Octopus input parameter \"SpeciesTimeDependent\" of type \"logical\" in section\n\"System::Species\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355462,7 +355557,7 @@
"name": "x_octopus_input_Species",
"description": "Octopus input parameter \"Species\" of type \"block\" in section \"System::Species\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355477,7 +355572,7 @@
"name": "x_octopus_input_SpectrumMethod",
"description": "Octopus input parameter \"SpectrumMethod\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355492,7 +355587,7 @@
"name": "x_octopus_input_SpectrumSignalNoise",
"description": "Octopus input parameter \"SpectrumSignalNoise\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355507,7 +355602,7 @@
"name": "x_octopus_input_SpinComponents",
"description": "Octopus input parameter \"SpinComponents\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355522,7 +355617,7 @@
"name": "x_octopus_input_Splines",
"description": "Octopus input parameter \"Splines\" of type \"integer\" in section \"Execution\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355537,7 +355632,7 @@
"name": "x_octopus_input_StatesBlockSize",
"description": "Octopus input parameter \"StatesBlockSize\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355552,7 +355647,7 @@
"name": "x_octopus_input_StatesCLDeviceMemory",
"description": "Octopus input parameter \"StatesCLDeviceMemory\" of type \"float\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355567,7 +355662,7 @@
"name": "x_octopus_input_StatesOrthogonalization",
"description": "Octopus input parameter \"StatesOrthogonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355582,7 +355677,7 @@
"name": "x_octopus_input_StatesPack",
"description": "Octopus input parameter \"StatesPack\" of type \"logical\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355597,7 +355692,7 @@
"name": "x_octopus_input_StaticElectricField",
"description": "Octopus input parameter \"StaticElectricField\" of type \"block\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355612,7 +355707,7 @@
"name": "x_octopus_input_StaticMagneticField2DGauge",
"description": "Octopus input parameter \"StaticMagneticField2DGauge\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355627,7 +355722,7 @@
"name": "x_octopus_input_StaticMagneticField",
"description": "Octopus input parameter \"StaticMagneticField\" of type \"block\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355642,7 +355737,7 @@
"name": "x_octopus_input_stderr",
"description": "Octopus input parameter \"stderr\" of type \"string\" in section \"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355657,7 +355752,7 @@
"name": "x_octopus_input_stdout",
"description": "Octopus input parameter \"stdout\" of type \"string\" in section \"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355672,7 +355767,7 @@
"name": "x_octopus_input_SubspaceDiagonalization",
"description": "Octopus input parameter \"SubspaceDiagonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355687,7 +355782,7 @@
"name": "x_octopus_input_SubSystemCoordinates",
"description": "Octopus input parameter \"SubSystemCoordinates\" of type \"block\" in section\n\"System::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355702,7 +355797,7 @@
"name": "x_octopus_input_SubSystems",
"description": "Octopus input parameter \"SubSystems\" of type \"block\" in section\n\"System::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355717,7 +355812,7 @@
"name": "x_octopus_input_SymmetriesCompute",
"description": "Octopus input parameter \"SymmetriesCompute\" of type \"logical\" in section\n\"Execution::Symmetries\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355732,7 +355827,7 @@
"name": "x_octopus_input_SymmetrizeDensity",
"description": "Octopus input parameter \"SymmetrizeDensity\" of type \"logical\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355747,7 +355842,7 @@
"name": "x_octopus_input_SymmetrizeDynamicalMatrix",
"description": "Octopus input parameter \"SymmetrizeDynamicalMatrix\" of type \"logical\" in section\n\"Linear Response::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355762,7 +355857,7 @@
"name": "x_octopus_input_SymmetryBreakDir",
"description": "Octopus input parameter \"SymmetryBreakDir\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355777,7 +355872,7 @@
"name": "x_octopus_input_TDDeltaKickTime",
"description": "Octopus input parameter \"TDDeltaKickTime\" of type \"float\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355792,7 +355887,7 @@
"name": "x_octopus_input_TDDeltaStrengthMode",
"description": "Octopus input parameter \"TDDeltaStrengthMode\" of type \"integer\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355807,7 +355902,7 @@
"name": "x_octopus_input_TDDeltaStrength",
"description": "Octopus input parameter \"TDDeltaStrength\" of type \"float\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355822,7 +355917,7 @@
"name": "x_octopus_input_TDDeltaUserDefined",
"description": "Octopus input parameter \"TDDeltaUserDefined\" of type \"string\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355837,7 +355932,7 @@
"name": "x_octopus_input_TDDynamics",
"description": "Octopus input parameter \"TDDynamics\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355852,7 +355947,7 @@
"name": "x_octopus_input_TDEnergyUpdateIter",
"description": "Octopus input parameter \"TDEnergyUpdateIter\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355867,7 +355962,7 @@
"name": "x_octopus_input_TDExcitedStatesToProject",
"description": "Octopus input parameter \"TDExcitedStatesToProject\" of type \"block\" in section\n\"Time-Dependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355882,7 +355977,7 @@
"name": "x_octopus_input_TDExponentialMethod",
"description": "Octopus input parameter \"TDExponentialMethod\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355897,7 +355992,7 @@
"name": "x_octopus_input_TDExpOrder",
"description": "Octopus input parameter \"TDExpOrder\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355912,7 +356007,7 @@
"name": "x_octopus_input_TDExternalFields",
"description": "Octopus input parameter \"TDExternalFields\" of type \"block\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355927,7 +356022,7 @@
"name": "x_octopus_input_TDFloquetDimension",
"description": "Octopus input parameter \"TDFloquetDimension\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355942,7 +356037,7 @@
"name": "x_octopus_input_TDFloquetFrequency",
"description": "Octopus input parameter \"TDFloquetFrequency\" of type \"float\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -355957,7 +356052,7 @@
"name": "x_octopus_input_TDFloquetSample",
"description": "Octopus input parameter \"TDFloquetSample\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355972,7 +356067,7 @@
"name": "x_octopus_input_TDFreezeHXC",
"description": "Octopus input parameter \"TDFreezeHXC\" of type \"logical\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -355987,7 +356082,7 @@
"name": "x_octopus_input_TDFreezeOrbitals",
"description": "Octopus input parameter \"TDFreezeOrbitals\" of type \"integer\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356002,7 +356097,7 @@
"name": "x_octopus_input_TDFunctions",
"description": "Octopus input parameter \"TDFunctions\" of type \"block\" in section \"Time-Dependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356017,7 +356112,7 @@
"name": "x_octopus_input_TDGlobalForce",
"description": "Octopus input parameter \"TDGlobalForce\" of type \"string\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356032,7 +356127,7 @@
"name": "x_octopus_input_TDIonicTimeScale",
"description": "Octopus input parameter \"TDIonicTimeScale\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356047,7 +356142,7 @@
"name": "x_octopus_input_TDKickFunction",
"description": "Octopus input parameter \"TDKickFunction\" of type \"block\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356062,7 +356157,7 @@
"name": "x_octopus_input_TDLanczosTol",
"description": "Octopus input parameter \"TDLanczosTol\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356077,7 +356172,7 @@
"name": "x_octopus_input_TDMaxSteps",
"description": "Octopus input parameter \"TDMaxSteps\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356092,7 +356187,7 @@
"name": "x_octopus_input_TDMomentumTransfer",
"description": "Octopus input parameter \"TDMomentumTransfer\" of type \"block\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356107,7 +356202,7 @@
"name": "x_octopus_input_TDMultipoleLmax",
"description": "Octopus input parameter \"TDMultipoleLmax\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356122,7 +356217,7 @@
"name": "x_octopus_input_TDOutput",
"description": "Octopus input parameter \"TDOutput\" of type \"flag\" in section \"Time-Dependent::TD\nOutput\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356137,7 +356232,7 @@
"name": "x_octopus_input_TDPolarizationDirection",
"description": "Octopus input parameter \"TDPolarizationDirection\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356152,7 +356247,7 @@
"name": "x_octopus_input_TDPolarizationEquivAxes",
"description": "Octopus input parameter \"TDPolarizationEquivAxes\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356167,7 +356262,7 @@
"name": "x_octopus_input_TDPolarizationWprime",
"description": "Octopus input parameter \"TDPolarizationWprime\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356182,7 +356277,7 @@
"name": "x_octopus_input_TDPolarization",
"description": "Octopus input parameter \"TDPolarization\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356197,7 +356292,7 @@
"name": "x_octopus_input_TDProjStateStart",
"description": "Octopus input parameter \"TDProjStateStart\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356212,7 +356307,7 @@
"name": "x_octopus_input_TDPropagationTime",
"description": "Octopus input parameter \"TDPropagationTime\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356227,7 +356322,7 @@
"name": "x_octopus_input_TDPropagator",
"description": "Octopus input parameter \"TDPropagator\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356242,7 +356337,7 @@
"name": "x_octopus_input_TDSCFThreshold",
"description": "Octopus input parameter \"TDSCFThreshold\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356257,7 +356352,7 @@
"name": "x_octopus_input_TDStepsWithSelfConsistency",
"description": "Octopus input parameter \"TDStepsWithSelfConsistency\" of type \"integer\" in section\n\"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356272,7 +356367,7 @@
"name": "x_octopus_input_TDTimeStep",
"description": "Octopus input parameter \"TDTimeStep\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356287,7 +356382,7 @@
"name": "x_octopus_input_TemperatureFunction",
"description": "Octopus input parameter \"TemperatureFunction\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356302,7 +356397,7 @@
"name": "x_octopus_input_TestMaxBlockSize",
"description": "Octopus input parameter \"TestMaxBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356317,7 +356412,7 @@
"name": "x_octopus_input_TestMinBlockSize",
"description": "Octopus input parameter \"TestMinBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356332,7 +356427,7 @@
"name": "x_octopus_input_TestMode",
"description": "Octopus input parameter \"TestMode\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356347,7 +356442,7 @@
"name": "x_octopus_input_TestRepetitions",
"description": "Octopus input parameter \"TestRepetitions\" of type \"integer\" in section\n\"Utilities::oct-test\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356362,7 +356457,7 @@
"name": "x_octopus_input_TestType",
"description": "Octopus input parameter \"TestType\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356377,7 +356472,7 @@
"name": "x_octopus_input_TheoryLevel",
"description": "Octopus input parameter \"TheoryLevel\" of type \"integer\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356392,7 +356487,7 @@
"name": "x_octopus_input_ThermostatMass",
"description": "Octopus input parameter \"ThermostatMass\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356407,7 +356502,7 @@
"name": "x_octopus_input_Thermostat",
"description": "Octopus input parameter \"Thermostat\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356422,7 +356517,7 @@
"name": "x_octopus_input_TimeZero",
"description": "Octopus input parameter \"TimeZero\" of type \"logical\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356437,7 +356532,7 @@
"name": "x_octopus_input_TnaddFactor",
"description": "Octopus input parameter \"TnaddFactor\" of type \"float\" in section\n\"Hamiltonian::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356452,7 +356547,7 @@
"name": "x_octopus_input_TnaddFunctional",
"description": "Octopus input parameter \"TnaddFunctional\" of type \"integer\" in section\n\"Hamiltonian::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356467,7 +356562,7 @@
"name": "x_octopus_input_TnaddPolarized",
"description": "Octopus input parameter \"TnaddPolarized\" of type \"logical\" in section\n\"Hamiltonian::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356482,7 +356577,7 @@
"name": "x_octopus_input_TotalStates",
"description": "Octopus input parameter \"TotalStates\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356497,7 +356592,7 @@
"name": "x_octopus_input_TransformStates",
"description": "Octopus input parameter \"TransformStates\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356512,7 +356607,7 @@
"name": "x_octopus_input_UnitsInput",
"description": "Octopus input parameter \"UnitsInput\" of type \"integer\" in section\n\"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356527,7 +356622,7 @@
"name": "x_octopus_input_UnitsOutput",
"description": "Octopus input parameter \"UnitsOutput\" of type \"integer\" in section\n\"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356542,7 +356637,7 @@
"name": "x_octopus_input_UnitsXYZFiles",
"description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section\n\"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356557,7 +356652,7 @@
"name": "x_octopus_input_Units",
"description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356572,7 +356667,7 @@
"name": "x_octopus_input_UnoccShowOccStates",
"description": "Octopus input parameter \"UnoccShowOccStates\" of type \"logical\" in section\n\"Calculation Modes::Unoccupied States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356587,7 +356682,7 @@
"name": "x_octopus_input_UseFineMesh",
"description": "Octopus input parameter \"UseFineMesh\" of type \"logical\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356602,7 +356697,7 @@
"name": "x_octopus_input_UserDefinedStates",
"description": "Octopus input parameter \"UserDefinedStates\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356617,7 +356712,7 @@
"name": "x_octopus_input_VDWCorrection",
"description": "Octopus input parameter \"VDWCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356632,7 +356727,7 @@
"name": "x_octopus_input_vdWNPoints",
"description": "Octopus input parameter \"vdWNPoints\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356647,7 +356742,7 @@
"name": "x_octopus_input_VDWSelfConsistent",
"description": "Octopus input parameter \"VDWSelfConsistent\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356662,7 +356757,7 @@
"name": "x_octopus_input_Velocities",
"description": "Octopus input parameter \"Velocities\" of type \"block\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356677,7 +356772,7 @@
"name": "x_octopus_input_VibrationalSpectrumTimeStepFactor",
"description": "Octopus input parameter \"VibrationalSpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-vibrational_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356692,7 +356787,7 @@
"name": "x_octopus_input_VibrationalSpectrumTime",
"description": "Octopus input parameter \"VibrationalSpectrumTime\" of type \"integer\" in section\n\"Utilities::oct-vibrational_spectrum\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356707,7 +356802,7 @@
"name": "x_octopus_input_WatterstromODESolverNSteps",
"description": "Octopus input parameter \"WatterstromODESolverNSteps\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356722,7 +356817,7 @@
"name": "x_octopus_input_WatterstromODESolver",
"description": "Octopus input parameter \"WatterstromODESolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356737,7 +356832,7 @@
"name": "x_octopus_input_WorkDir",
"description": "Octopus input parameter \"WorkDir\" of type \"string\" in section \"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356752,7 +356847,7 @@
"name": "x_octopus_input_Xalpha",
"description": "Octopus input parameter \"Xalpha\" of type \"float\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356767,7 +356862,7 @@
"name": "x_octopus_input_XCDensityCorrectionCutoff",
"description": "Octopus input parameter \"XCDensityCorrectionCutoff\" of type \"float\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356782,7 +356877,7 @@
"name": "x_octopus_input_XCDensityCorrectionMinimum",
"description": "Octopus input parameter \"XCDensityCorrectionMinimum\" of type \"logical\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356797,7 +356892,7 @@
"name": "x_octopus_input_XCDensityCorrectionNormalize",
"description": "Octopus input parameter \"XCDensityCorrectionNormalize\" of type \"logical\" in\nsection \"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356812,7 +356907,7 @@
"name": "x_octopus_input_XCDensityCorrectionOptimize",
"description": "Octopus input parameter \"XCDensityCorrectionOptimize\" of type \"logical\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356827,7 +356922,7 @@
"name": "x_octopus_input_XCDensityCorrection",
"description": "Octopus input parameter \"XCDensityCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356842,7 +356937,7 @@
"name": "x_octopus_input_XCFunctional",
"description": "Octopus input parameter \"XCFunctional\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356857,7 +356952,7 @@
"name": "x_octopus_input_XCKernelLRCAlpha",
"description": "Octopus input parameter \"XCKernelLRCAlpha\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356872,7 +356967,7 @@
"name": "x_octopus_input_XCKernel",
"description": "Octopus input parameter \"XCKernel\" of type \"integer\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356887,7 +356982,7 @@
"name": "x_octopus_input_XCParallel",
"description": "Octopus input parameter \"XCParallel\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356902,7 +356997,7 @@
"name": "x_octopus_input_XCUseGaugeIndependentKED",
"description": "Octopus input parameter \"XCUseGaugeIndependentKED\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356917,7 +357012,7 @@
"name": "x_octopus_input_Xlength",
"description": "Octopus input parameter \"Xlength\" of type \"float\" in section \"Mesh::Simulation\nBox\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -356932,7 +357027,7 @@
"name": "x_octopus_input_XSFCoordinatesAnimStep",
"description": "Octopus input parameter \"XSFCoordinatesAnimStep\" of type \"integer\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356947,7 +357042,7 @@
"name": "x_octopus_input_XSFCoordinates",
"description": "Octopus input parameter \"XSFCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356962,7 +357057,7 @@
"name": "x_octopus_input_XSFVelocities",
"description": "Octopus input parameter \"XSFVelocities\" of type \"string\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356977,7 +357072,7 @@
"name": "x_octopus_input_XYZCoordinates",
"description": "Octopus input parameter \"XYZCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -356992,7 +357087,7 @@
"name": "x_octopus_input_XYZVelocities",
"description": "Octopus input parameter \"XYZVelocities\" of type \"string\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/0"
+ "/packages/48/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -357007,7 +357102,7 @@
"name": "x_octopus_parserlog_ABCapHeight",
"description": "Octopus parser log entry \"ABCapHeight\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357022,7 +357117,7 @@
"name": "x_octopus_parserlog_ABShape",
"description": "Octopus parser log entry \"ABShape\" of type \"block\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357037,7 +357132,7 @@
"name": "x_octopus_parserlog_AbsorbingBoundaries",
"description": "Octopus parser log entry \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357052,7 +357147,7 @@
"name": "x_octopus_parserlog_ABWidth",
"description": "Octopus parser log entry \"ABWidth\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357067,7 +357162,7 @@
"name": "x_octopus_parserlog_AlphaFMM",
"description": "Octopus parser log entry \"AlphaFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357082,7 +357177,7 @@
"name": "x_octopus_parserlog_AnimationMultiFiles",
"description": "Octopus parser log entry \"AnimationMultiFiles\" of type \"logical\" in section\n\"Utilities::oct-xyz-anim\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357097,7 +357192,7 @@
"name": "x_octopus_parserlog_AnimationSampling",
"description": "Octopus parser log entry \"AnimationSampling\" of type \"integer\" in section\n\"Utilities::oct-xyz-anim\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357112,7 +357207,7 @@
"name": "x_octopus_parserlog_ArpackInitialTolerance",
"description": "Octopus parser log entry \"ArpackInitialTolerance\" of type \"float\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357127,7 +357222,7 @@
"name": "x_octopus_parserlog_AtomsMagnetDirection",
"description": "Octopus parser log entry \"AtomsMagnetDirection\" of type \"block\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357142,7 +357237,7 @@
"name": "x_octopus_parserlog_AxisType",
"description": "Octopus parser log entry \"AxisType\" of type \"integer\" in section \"Utilities::oct-\ncenter-geom\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357157,7 +357252,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_CalcDipoleMtxels",
"description": "Octopus parser log entry \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357172,7 +357267,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_CalcExchange",
"description": "Octopus parser log entry \"BerkeleyGW_CalcExchange\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357187,7 +357282,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_NumberBands",
"description": "Octopus parser log entry \"BerkeleyGW_NumberBands\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357202,7 +357297,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_VmtxelNumCondBands",
"description": "Octopus parser log entry \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357217,7 +357312,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_VmtxelNumValBands",
"description": "Octopus parser log entry \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357232,7 +357327,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_VmtxelPolarization",
"description": "Octopus parser log entry \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357247,7 +357342,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmax",
"description": "Octopus parser log entry \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357262,7 +357357,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmin",
"description": "Octopus parser log entry \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357277,7 +357372,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmax",
"description": "Octopus parser log entry \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357292,7 +357387,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmin",
"description": "Octopus parser log entry \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357307,7 +357402,7 @@
"name": "x_octopus_parserlog_BerkeleyGW_WFN_filename",
"description": "Octopus parser log entry \"BerkeleyGW_WFN_filename\" of type \"string\" in section\n\"Output::BerkeleyGW\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357322,7 +357417,7 @@
"name": "x_octopus_parserlog_BornChargeSumRuleCorrection",
"description": "Octopus parser log entry \"BornChargeSumRuleCorrection\" of type \"logical\" in\nsection \"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357337,7 +357432,7 @@
"name": "x_octopus_parserlog_BoxShapeImage",
"description": "Octopus parser log entry \"BoxShapeImage\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357352,7 +357447,7 @@
"name": "x_octopus_parserlog_BoxShapeUsDef",
"description": "Octopus parser log entry \"BoxShapeUsDef\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357367,7 +357462,7 @@
"name": "x_octopus_parserlog_BoxShape",
"description": "Octopus parser log entry \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation\nBox\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357382,7 +357477,7 @@
"name": "x_octopus_parserlog_CalcEigenvalues",
"description": "Octopus parser log entry \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357397,7 +357492,7 @@
"name": "x_octopus_parserlog_CalcInfrared",
"description": "Octopus parser log entry \"CalcInfrared\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357412,7 +357507,7 @@
"name": "x_octopus_parserlog_CalcNormalModeWfs",
"description": "Octopus parser log entry \"CalcNormalModeWfs\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357427,7 +357522,7 @@
"name": "x_octopus_parserlog_CalculateSelfInducedMagneticField",
"description": "Octopus parser log entry \"CalculateSelfInducedMagneticField\" of type \"logical\" in\nsection \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357442,7 +357537,7 @@
"name": "x_octopus_parserlog_CalculationMode",
"description": "Octopus parser log entry \"CalculationMode\" of type \"integer\" in section\n\"Calculation Modes\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357457,7 +357552,7 @@
"name": "x_octopus_parserlog_CasidaCalcForcesKernel",
"description": "Octopus parser log entry \"CasidaCalcForcesKernel\" of type \"logical\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357472,7 +357567,7 @@
"name": "x_octopus_parserlog_CasidaCalcForcesSCF",
"description": "Octopus parser log entry \"CasidaCalcForcesSCF\" of type \"logical\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357487,7 +357582,7 @@
"name": "x_octopus_parserlog_CasidaCalcForces",
"description": "Octopus parser log entry \"CasidaCalcForces\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357502,7 +357597,7 @@
"name": "x_octopus_parserlog_CasidaCalcTriplet",
"description": "Octopus parser log entry \"CasidaCalcTriplet\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357517,7 +357612,7 @@
"name": "x_octopus_parserlog_CasidaHermitianConjugate",
"description": "Octopus parser log entry \"CasidaHermitianConjugate\" of type \"logical\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357532,7 +357627,7 @@
"name": "x_octopus_parserlog_CasidaKohnShamStates",
"description": "Octopus parser log entry \"CasidaKohnShamStates\" of type \"string\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357547,7 +357642,7 @@
"name": "x_octopus_parserlog_CasidaKSEnergyWindow",
"description": "Octopus parser log entry \"CasidaKSEnergyWindow\" of type \"float\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357562,7 +357657,7 @@
"name": "x_octopus_parserlog_CasidaMomentumTransfer",
"description": "Octopus parser log entry \"CasidaMomentumTransfer\" of type \"block\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357577,7 +357672,7 @@
"name": "x_octopus_parserlog_CasidaQuadratureOrder",
"description": "Octopus parser log entry \"CasidaQuadratureOrder\" of type \"integer\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357592,7 +357687,7 @@
"name": "x_octopus_parserlog_CasidaSpectrumBroadening",
"description": "Octopus parser log entry \"CasidaSpectrumBroadening\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357607,7 +357702,7 @@
"name": "x_octopus_parserlog_CasidaSpectrumEnergyStep",
"description": "Octopus parser log entry \"CasidaSpectrumEnergyStep\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357622,7 +357717,7 @@
"name": "x_octopus_parserlog_CasidaSpectrumMaxEnergy",
"description": "Octopus parser log entry \"CasidaSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357637,7 +357732,7 @@
"name": "x_octopus_parserlog_CasidaSpectrumMinEnergy",
"description": "Octopus parser log entry \"CasidaSpectrumMinEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357652,7 +357747,7 @@
"name": "x_octopus_parserlog_CasidaSpectrumRotationMatrix",
"description": "Octopus parser log entry \"CasidaSpectrumRotationMatrix\" of type \"block\" in section\n\"Utilities::oct-casida_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357667,7 +357762,7 @@
"name": "x_octopus_parserlog_CasidaTheoryLevel",
"description": "Octopus parser log entry \"CasidaTheoryLevel\" of type \"flag\" in section \"Linear\nResponse::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357682,7 +357777,7 @@
"name": "x_octopus_parserlog_CasidaTransitionDensities",
"description": "Octopus parser log entry \"CasidaTransitionDensities\" of type \"string\" in section\n\"Linear Response::Casida\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357697,7 +357792,7 @@
"name": "x_octopus_parserlog_ClassicalPotential",
"description": "Octopus parser log entry \"ClassicalPotential\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357712,7 +357807,7 @@
"name": "x_octopus_parserlog_ComplexScalingAlphaLeft",
"description": "Octopus parser log entry \"ComplexScalingAlphaLeft\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357727,7 +357822,7 @@
"name": "x_octopus_parserlog_ComplexScalingAlpha",
"description": "Octopus parser log entry \"ComplexScalingAlpha\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357742,7 +357837,7 @@
"name": "x_octopus_parserlog_ComplexScalingLocalizationRadius",
"description": "Octopus parser log entry \"ComplexScalingLocalizationRadius\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357757,7 +357852,7 @@
"name": "x_octopus_parserlog_ComplexScalingLocalizationThreshold",
"description": "Octopus parser log entry \"ComplexScalingLocalizationThreshold\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357772,7 +357867,7 @@
"name": "x_octopus_parserlog_ComplexScalingLocalizedStates",
"description": "Octopus parser log entry \"ComplexScalingLocalizedStates\" of type \"integer\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357787,7 +357882,7 @@
"name": "x_octopus_parserlog_ComplexScalingPenalizationFactor",
"description": "Octopus parser log entry \"ComplexScalingPenalizationFactor\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357802,7 +357897,7 @@
"name": "x_octopus_parserlog_ComplexScalingRotateSpectrum",
"description": "Octopus parser log entry \"ComplexScalingRotateSpectrum\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357817,7 +357912,7 @@
"name": "x_octopus_parserlog_ComplexScalingTheta",
"description": "Octopus parser log entry \"ComplexScalingTheta\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357832,7 +357927,7 @@
"name": "x_octopus_parserlog_ComplexScaling",
"description": "Octopus parser log entry \"ComplexScaling\" of type \"flag\" in section\n\"Hamiltonian::ComplexScaling\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357847,7 +357942,7 @@
"name": "x_octopus_parserlog_ConductivityFromForces",
"description": "Octopus parser log entry \"ConductivityFromForces\" of type \"logical\" in section\n\"Utilities::oct-conductivity_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357862,7 +357957,7 @@
"name": "x_octopus_parserlog_ConductivitySpectrumTimeStepFactor",
"description": "Octopus parser log entry \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-conductivity_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357877,7 +357972,7 @@
"name": "x_octopus_parserlog_ConvAbsDens",
"description": "Octopus parser log entry \"ConvAbsDens\" of type \"float\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357892,7 +357987,7 @@
"name": "x_octopus_parserlog_ConvAbsEv",
"description": "Octopus parser log entry \"ConvAbsEv\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357907,7 +358002,7 @@
"name": "x_octopus_parserlog_ConvEigenError",
"description": "Octopus parser log entry \"ConvEigenError\" of type \"logical\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357922,7 +358017,7 @@
"name": "x_octopus_parserlog_ConvEnergy",
"description": "Octopus parser log entry \"ConvEnergy\" of type \"float\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357937,7 +358032,7 @@
"name": "x_octopus_parserlog_ConvertEnd",
"description": "Octopus parser log entry \"ConvertEnd\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -357952,7 +358047,7 @@
"name": "x_octopus_parserlog_ConvertEnergyMax",
"description": "Octopus parser log entry \"ConvertEnergyMax\" of type \"float\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357967,7 +358062,7 @@
"name": "x_octopus_parserlog_ConvertEnergyMin",
"description": "Octopus parser log entry \"ConvertEnergyMin\" of type \"float\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357982,7 +358077,7 @@
"name": "x_octopus_parserlog_ConvertEnergyStep",
"description": "Octopus parser log entry \"ConvertEnergyStep\" of type \"float\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -357997,7 +358092,7 @@
"name": "x_octopus_parserlog_ConvertFilename",
"description": "Octopus parser log entry \"ConvertFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358012,7 +358107,7 @@
"name": "x_octopus_parserlog_ConvertFolder",
"description": "Octopus parser log entry \"ConvertFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358027,7 +358122,7 @@
"name": "x_octopus_parserlog_ConvertFTMethod",
"description": "Octopus parser log entry \"ConvertFTMethod\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358042,7 +358137,7 @@
"name": "x_octopus_parserlog_ConvertHow",
"description": "Octopus parser log entry \"ConvertHow\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358057,7 +358152,7 @@
"name": "x_octopus_parserlog_ConvertIterateFolder",
"description": "Octopus parser log entry \"ConvertIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358072,7 +358167,7 @@
"name": "x_octopus_parserlog_ConvertOutputFilename",
"description": "Octopus parser log entry \"ConvertOutputFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358087,7 +358182,7 @@
"name": "x_octopus_parserlog_ConvertOutputFolder",
"description": "Octopus parser log entry \"ConvertOutputFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358102,7 +358197,7 @@
"name": "x_octopus_parserlog_ConvertReadSize",
"description": "Octopus parser log entry \"ConvertReadSize\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358117,7 +358212,7 @@
"name": "x_octopus_parserlog_ConvertScalarOperation",
"description": "Octopus parser log entry \"ConvertScalarOperation\" of type \"block\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358132,7 +358227,7 @@
"name": "x_octopus_parserlog_ConvertStart",
"description": "Octopus parser log entry \"ConvertStart\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358147,7 +358242,7 @@
"name": "x_octopus_parserlog_ConvertStep",
"description": "Octopus parser log entry \"ConvertStep\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358162,7 +358257,7 @@
"name": "x_octopus_parserlog_ConvertSubtractFilename",
"description": "Octopus parser log entry \"ConvertSubtractFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358177,7 +358272,7 @@
"name": "x_octopus_parserlog_ConvertSubtractFolder",
"description": "Octopus parser log entry \"ConvertSubtractFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358192,7 +358287,7 @@
"name": "x_octopus_parserlog_ConvertSubtract",
"description": "Octopus parser log entry \"ConvertSubtract\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358207,7 +358302,7 @@
"name": "x_octopus_parserlog_ConvForce",
"description": "Octopus parser log entry \"ConvForce\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358222,7 +358317,7 @@
"name": "x_octopus_parserlog_ConvRelDens",
"description": "Octopus parser log entry \"ConvRelDens\" of type \"float\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358237,7 +358332,7 @@
"name": "x_octopus_parserlog_ConvRelEv",
"description": "Octopus parser log entry \"ConvRelEv\" of type \"float\" in section \"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358252,7 +358347,7 @@
"name": "x_octopus_parserlog_Coordinates",
"description": "Octopus parser log entry \"Coordinates\" of type \"block\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358267,7 +358362,7 @@
"name": "x_octopus_parserlog_CurrentDensity",
"description": "Octopus parser log entry \"CurrentDensity\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358282,7 +358377,7 @@
"name": "x_octopus_parserlog_CurrentThroughPlane",
"description": "Octopus parser log entry \"CurrentThroughPlane\" of type \"block\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358297,7 +358392,7 @@
"name": "x_octopus_parserlog_CurvGygiAlpha",
"description": "Octopus parser log entry \"CurvGygiAlpha\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358312,7 +358407,7 @@
"name": "x_octopus_parserlog_CurvGygiA",
"description": "Octopus parser log entry \"CurvGygiA\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358327,7 +358422,7 @@
"name": "x_octopus_parserlog_CurvGygiBeta",
"description": "Octopus parser log entry \"CurvGygiBeta\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358342,7 +358437,7 @@
"name": "x_octopus_parserlog_CurvMethod",
"description": "Octopus parser log entry \"CurvMethod\" of type \"integer\" in section\n\"Mesh::Curvilinear\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358357,7 +358452,7 @@
"name": "x_octopus_parserlog_CurvModineJBar",
"description": "Octopus parser log entry \"CurvModineJBar\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358372,7 +358467,7 @@
"name": "x_octopus_parserlog_CurvModineJlocal",
"description": "Octopus parser log entry \"CurvModineJlocal\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358387,7 +358482,7 @@
"name": "x_octopus_parserlog_CurvModineJrange",
"description": "Octopus parser log entry \"CurvModineJrange\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358402,7 +358497,7 @@
"name": "x_octopus_parserlog_CurvModineXBar",
"description": "Octopus parser log entry \"CurvModineXBar\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358417,7 +358512,7 @@
"name": "x_octopus_parserlog_Debug",
"description": "Octopus parser log entry \"Debug\" of type \"flag\" in section \"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358432,7 +358527,7 @@
"name": "x_octopus_parserlog_DegeneracyThreshold",
"description": "Octopus parser log entry \"DegeneracyThreshold\" of type \"float\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358447,7 +358542,7 @@
"name": "x_octopus_parserlog_DeltaEFMM",
"description": "Octopus parser log entry \"DeltaEFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358462,7 +358557,7 @@
"name": "x_octopus_parserlog_DensitytoCalc",
"description": "Octopus parser log entry \"DensitytoCalc\" of type \"block\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358477,7 +358572,7 @@
"name": "x_octopus_parserlog_DerivativesOrder",
"description": "Octopus parser log entry \"DerivativesOrder\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358492,7 +358587,7 @@
"name": "x_octopus_parserlog_DerivativesStencil",
"description": "Octopus parser log entry \"DerivativesStencil\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358507,7 +358602,7 @@
"name": "x_octopus_parserlog_DescribeParticlesModelmb",
"description": "Octopus parser log entry \"DescribeParticlesModelmb\" of type \"block\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358522,7 +358617,7 @@
"name": "x_octopus_parserlog_Dimensions",
"description": "Octopus parser log entry \"Dimensions\" of type \"integer\" in section \"System\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358537,7 +358632,7 @@
"name": "x_octopus_parserlog_DisableOpenCL",
"description": "Octopus parser log entry \"DisableOpenCL\" of type \"logical\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358552,7 +358647,7 @@
"name": "x_octopus_parserlog_Displacement",
"description": "Octopus parser log entry \"Displacement\" of type \"float\" in section \"Linear\nResponse::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358567,7 +358662,7 @@
"name": "x_octopus_parserlog_DOSEnergyMax",
"description": "Octopus parser log entry \"DOSEnergyMax\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358582,7 +358677,7 @@
"name": "x_octopus_parserlog_DOSEnergyMin",
"description": "Octopus parser log entry \"DOSEnergyMin\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358597,7 +358692,7 @@
"name": "x_octopus_parserlog_DOSEnergyPoints",
"description": "Octopus parser log entry \"DOSEnergyPoints\" of type \"integer\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358612,7 +358707,7 @@
"name": "x_octopus_parserlog_DOSGamma",
"description": "Octopus parser log entry \"DOSGamma\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358627,7 +358722,7 @@
"name": "x_octopus_parserlog_DoubleFFTParameter",
"description": "Octopus parser log entry \"DoubleFFTParameter\" of type \"float\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358642,7 +358737,7 @@
"name": "x_octopus_parserlog_DoubleGridOrder",
"description": "Octopus parser log entry \"DoubleGridOrder\" of type \"integer\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358657,7 +358752,7 @@
"name": "x_octopus_parserlog_DoubleGrid",
"description": "Octopus parser log entry \"DoubleGrid\" of type \"logical\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358672,7 +358767,7 @@
"name": "x_octopus_parserlog_EigensolverArnoldiVectors",
"description": "Octopus parser log entry \"EigensolverArnoldiVectors\" of type \"integer\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358687,7 +358782,7 @@
"name": "x_octopus_parserlog_EigensolverArpackInitialResid",
"description": "Octopus parser log entry \"EigensolverArpackInitialResid\" of type \"integer\" in\nsection \"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358702,7 +358797,7 @@
"name": "x_octopus_parserlog_EigensolverArpackSort",
"description": "Octopus parser log entry \"EigensolverArpackSort\" of type \"string\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358717,7 +358812,7 @@
"name": "x_octopus_parserlog_EigensolverImaginaryTime",
"description": "Octopus parser log entry \"EigensolverImaginaryTime\" of type \"float\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358732,7 +358827,7 @@
"name": "x_octopus_parserlog_EigensolverMaxIter",
"description": "Octopus parser log entry \"EigensolverMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358747,7 +358842,7 @@
"name": "x_octopus_parserlog_EigensolverMinimizationIter",
"description": "Octopus parser log entry \"EigensolverMinimizationIter\" of type \"integer\" in\nsection \"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358762,7 +358857,7 @@
"name": "x_octopus_parserlog_EigensolverParpack",
"description": "Octopus parser log entry \"EigensolverParpack\" of type \"logical\" in section\n\"SCF::Eigensolver::ARPACK\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358777,7 +358872,7 @@
"name": "x_octopus_parserlog_EigensolverSaveMemory",
"description": "Octopus parser log entry \"EigensolverSaveMemory\" of type \"logical\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358792,7 +358887,7 @@
"name": "x_octopus_parserlog_EigensolverTolerance",
"description": "Octopus parser log entry \"EigensolverTolerance\" of type \"float\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358807,7 +358902,7 @@
"name": "x_octopus_parserlog_Eigensolver",
"description": "Octopus parser log entry \"Eigensolver\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358822,7 +358917,7 @@
"name": "x_octopus_parserlog_ELFWithCurrentTerm",
"description": "Octopus parser log entry \"ELFWithCurrentTerm\" of type \"logical\" in section\n\"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358837,7 +358932,7 @@
"name": "x_octopus_parserlog_EMCalcBornCharges",
"description": "Octopus parser log entry \"EMCalcBornCharges\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358852,7 +358947,7 @@
"name": "x_octopus_parserlog_EMCalcDiagonalField",
"description": "Octopus parser log entry \"EMCalcDiagonalField\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358867,7 +358962,7 @@
"name": "x_octopus_parserlog_EMCalcMagnetooptics",
"description": "Octopus parser log entry \"EMCalcMagnetooptics\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358882,7 +358977,7 @@
"name": "x_octopus_parserlog_EMCalcRotatoryResponse",
"description": "Octopus parser log entry \"EMCalcRotatoryResponse\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358897,7 +358992,7 @@
"name": "x_octopus_parserlog_EMEta",
"description": "Octopus parser log entry \"EMEta\" of type \"float\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -358912,7 +359007,7 @@
"name": "x_octopus_parserlog_EMForceNoKdotP",
"description": "Octopus parser log entry \"EMForceNoKdotP\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358927,7 +359022,7 @@
"name": "x_octopus_parserlog_EMFreqsSort",
"description": "Octopus parser log entry \"EMFreqsSort\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358942,7 +359037,7 @@
"name": "x_octopus_parserlog_EMFreqs",
"description": "Octopus parser log entry \"EMFreqs\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358957,7 +359052,7 @@
"name": "x_octopus_parserlog_EMHyperpol",
"description": "Octopus parser log entry \"EMHyperpol\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358972,7 +359067,7 @@
"name": "x_octopus_parserlog_EMMagnetoopticsNoHVar",
"description": "Octopus parser log entry \"EMMagnetoopticsNoHVar\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -358987,7 +359082,7 @@
"name": "x_octopus_parserlog_EMOccupiedResponse",
"description": "Octopus parser log entry \"EMOccupiedResponse\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359002,7 +359097,7 @@
"name": "x_octopus_parserlog_EMPerturbationType",
"description": "Octopus parser log entry \"EMPerturbationType\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359017,7 +359112,7 @@
"name": "x_octopus_parserlog_EMStartDensityIsZeroField",
"description": "Octopus parser log entry \"EMStartDensityIsZeroField\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359032,7 +359127,7 @@
"name": "x_octopus_parserlog_EMStaticElectricField",
"description": "Octopus parser log entry \"EMStaticElectricField\" of type \"float\" in section\n\"Linear Response::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359047,7 +359142,7 @@
"name": "x_octopus_parserlog_EMVerbose",
"description": "Octopus parser log entry \"EMVerbose\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359062,7 +359157,7 @@
"name": "x_octopus_parserlog_EMWavefunctionsFromScratch",
"description": "Octopus parser log entry \"EMWavefunctionsFromScratch\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359077,7 +359172,7 @@
"name": "x_octopus_parserlog_EMWriteRestartDensities",
"description": "Octopus parser log entry \"EMWriteRestartDensities\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359092,7 +359187,7 @@
"name": "x_octopus_parserlog_EwaldAlpha",
"description": "Octopus parser log entry \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359107,7 +359202,7 @@
"name": "x_octopus_parserlog_ExcessCharge",
"description": "Octopus parser log entry \"ExcessCharge\" of type \"float\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359122,7 +359217,7 @@
"name": "x_octopus_parserlog_ExperimentalFeatures",
"description": "Octopus parser log entry \"ExperimentalFeatures\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359137,7 +359232,7 @@
"name": "x_octopus_parserlog_ExtraStates",
"description": "Octopus parser log entry \"ExtraStates\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359152,7 +359247,7 @@
"name": "x_octopus_parserlog_FeastContour",
"description": "Octopus parser log entry \"FeastContour\" of type \"block\" in section\n\"SCF::Eigensolver::FEAST\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359167,7 +359262,7 @@
"name": "x_octopus_parserlog_FeastMaxIter",
"description": "Octopus parser log entry \"FeastMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver::FEAST\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359182,7 +359277,7 @@
"name": "x_octopus_parserlog_FFTLibrary",
"description": "Octopus parser log entry \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359197,7 +359292,7 @@
"name": "x_octopus_parserlog_FFTOptimize",
"description": "Octopus parser log entry \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359212,7 +359307,7 @@
"name": "x_octopus_parserlog_FFTPreparePlan",
"description": "Octopus parser log entry \"FFTPreparePlan\" of type \"integer\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359227,7 +359322,7 @@
"name": "x_octopus_parserlog_FilterPotentials",
"description": "Octopus parser log entry \"FilterPotentials\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359242,7 +359337,7 @@
"name": "x_octopus_parserlog_FlushMessages",
"description": "Octopus parser log entry \"FlushMessages\" of type \"logical\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359257,7 +359352,7 @@
"name": "x_octopus_parserlog_ForceComplex",
"description": "Octopus parser log entry \"ForceComplex\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359272,7 +359367,7 @@
"name": "x_octopus_parserlog_ForceTotalEnforce",
"description": "Octopus parser log entry \"ForceTotalEnforce\" of type \"logical\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359287,7 +359382,7 @@
"name": "x_octopus_parserlog_FromScratch",
"description": "Octopus parser log entry \"FromScratch\" of type \"logical\" in section \"Execution\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359302,7 +359397,7 @@
"name": "x_octopus_parserlog_FrozenDir",
"description": "Octopus parser log entry \"FrozenDir\" of type \"string\" in section\n\"Output::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359317,7 +359412,7 @@
"name": "x_octopus_parserlog_FrozenStates",
"description": "Octopus parser log entry \"FrozenStates\" of type \"integer\" in section\n\"Output::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359332,7 +359427,7 @@
"name": "x_octopus_parserlog_GaugeFieldDynamics",
"description": "Octopus parser log entry \"GaugeFieldDynamics\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359347,7 +359442,7 @@
"name": "x_octopus_parserlog_GaugeVectorField",
"description": "Octopus parser log entry \"GaugeVectorField\" of type \"block\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359362,7 +359457,7 @@
"name": "x_octopus_parserlog_GOCenter",
"description": "Octopus parser log entry \"GOCenter\" of type \"logical\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359377,7 +359472,7 @@
"name": "x_octopus_parserlog_GOFireMass",
"description": "Octopus parser log entry \"GOFireMass\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359392,7 +359487,7 @@
"name": "x_octopus_parserlog_GOLineTol",
"description": "Octopus parser log entry \"GOLineTol\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359407,7 +359502,7 @@
"name": "x_octopus_parserlog_GOMaxIter",
"description": "Octopus parser log entry \"GOMaxIter\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359422,7 +359517,7 @@
"name": "x_octopus_parserlog_GOMethod",
"description": "Octopus parser log entry \"GOMethod\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359437,7 +359532,7 @@
"name": "x_octopus_parserlog_GOMinimumMove",
"description": "Octopus parser log entry \"GOMinimumMove\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359452,7 +359547,7 @@
"name": "x_octopus_parserlog_GOObjective",
"description": "Octopus parser log entry \"GOObjective\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359467,7 +359562,7 @@
"name": "x_octopus_parserlog_GOStep",
"description": "Octopus parser log entry \"GOStep\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359482,7 +359577,7 @@
"name": "x_octopus_parserlog_GOTolerance",
"description": "Octopus parser log entry \"GOTolerance\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359497,7 +359592,7 @@
"name": "x_octopus_parserlog_GuessMagnetDensity",
"description": "Octopus parser log entry \"GuessMagnetDensity\" of type \"integer\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359512,7 +359607,7 @@
"name": "x_octopus_parserlog_GyromagneticRatio",
"description": "Octopus parser log entry \"GyromagneticRatio\" of type \"float\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359527,7 +359622,7 @@
"name": "x_octopus_parserlog_HamiltonianVariation",
"description": "Octopus parser log entry \"HamiltonianVariation\" of type \"integer\" in section\n\"Linear Response::Sternheimer\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359542,7 +359637,7 @@
"name": "x_octopus_parserlog_IgnoreExternalIons",
"description": "Octopus parser log entry \"IgnoreExternalIons\" of type \"logical\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359557,7 +359652,7 @@
"name": "x_octopus_parserlog_InitialSpins",
"description": "Octopus parser log entry \"InitialSpins\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359572,7 +359667,7 @@
"name": "x_octopus_parserlog_Interaction1DScreening",
"description": "Octopus parser log entry \"Interaction1DScreening\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359587,7 +359682,7 @@
"name": "x_octopus_parserlog_Interaction1D",
"description": "Octopus parser log entry \"Interaction1D\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359602,7 +359697,7 @@
"name": "x_octopus_parserlog_InvertKSConvAbsDens",
"description": "Octopus parser log entry \"InvertKSConvAbsDens\" of type \"float\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359617,7 +359712,7 @@
"name": "x_octopus_parserlog_InvertKSMaxIter",
"description": "Octopus parser log entry \"InvertKSMaxIter\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359632,7 +359727,7 @@
"name": "x_octopus_parserlog_InvertKSmethod",
"description": "Octopus parser log entry \"InvertKSmethod\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359647,7 +359742,7 @@
"name": "x_octopus_parserlog_InvertKSTargetDensity",
"description": "Octopus parser log entry \"InvertKSTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359662,7 +359757,7 @@
"name": "x_octopus_parserlog_InvertKSVerbosity",
"description": "Octopus parser log entry \"InvertKSVerbosity\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359677,7 +359772,7 @@
"name": "x_octopus_parserlog_IonicInteraction",
"description": "Octopus parser log entry \"IonicInteraction\" of type \"block\" in section\n\"System::Species\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359692,7 +359787,7 @@
"name": "x_octopus_parserlog_IonsConstantVelocity",
"description": "Octopus parser log entry \"IonsConstantVelocity\" of type \"logical\" in section\n\"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359707,7 +359802,7 @@
"name": "x_octopus_parserlog_IonsTimeDependentDisplacements",
"description": "Octopus parser log entry \"IonsTimeDependentDisplacements\" of type \"block\" in\nsection \"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359722,7 +359817,7 @@
"name": "x_octopus_parserlog_KdotPCalcSecondOrder",
"description": "Octopus parser log entry \"KdotPCalcSecondOrder\" of type \"logical\" in section\n\"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359737,7 +359832,7 @@
"name": "x_octopus_parserlog_KdotPCalculateEffectiveMasses",
"description": "Octopus parser log entry \"KdotPCalculateEffectiveMasses\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359752,7 +359847,7 @@
"name": "x_octopus_parserlog_KdotPEta",
"description": "Octopus parser log entry \"KdotPEta\" of type \"float\" in section \"Linear\nResponse::KdotP\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359767,7 +359862,7 @@
"name": "x_octopus_parserlog_KdotPOccupiedSolutionMethod",
"description": "Octopus parser log entry \"KdotPOccupiedSolutionMethod\" of type \"integer\" in\nsection \"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359782,7 +359877,7 @@
"name": "x_octopus_parserlog_KdotPUseNonLocalPseudopotential",
"description": "Octopus parser log entry \"KdotPUseNonLocalPseudopotential\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359797,7 +359892,7 @@
"name": "x_octopus_parserlog_KdotPVelMethod",
"description": "Octopus parser log entry \"KdotPVelMethod\" of type \"integer\" in section \"Linear\nResponse::KdotP\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359812,7 +359907,7 @@
"name": "x_octopus_parserlog_KPointsGrid",
"description": "Octopus parser log entry \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359827,7 +359922,7 @@
"name": "x_octopus_parserlog_KPointsReduced",
"description": "Octopus parser log entry \"KPointsReduced\" of type \"block\" in section\n\"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359842,7 +359937,7 @@
"name": "x_octopus_parserlog_KPointsUseSymmetries",
"description": "Octopus parser log entry \"KPointsUseSymmetries\" of type \"logical\" in section\n\"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359857,7 +359952,7 @@
"name": "x_octopus_parserlog_KPointsUseTimeReversal",
"description": "Octopus parser log entry \"KPointsUseTimeReversal\" of type \"logical\" in section\n\"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359872,7 +359967,7 @@
"name": "x_octopus_parserlog_KPoints",
"description": "Octopus parser log entry \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359887,7 +359982,7 @@
"name": "x_octopus_parserlog_KSInversionAsymptotics",
"description": "Octopus parser log entry \"KSInversionAsymptotics\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359902,7 +359997,7 @@
"name": "x_octopus_parserlog_KSInversionLevel",
"description": "Octopus parser log entry \"KSInversionLevel\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359917,7 +360012,7 @@
"name": "x_octopus_parserlog_LatticeParameters",
"description": "Octopus parser log entry \"LatticeParameters\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359932,7 +360027,7 @@
"name": "x_octopus_parserlog_LatticeVectors",
"description": "Octopus parser log entry \"LatticeVectors\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359947,7 +360042,7 @@
"name": "x_octopus_parserlog_LB94_modified",
"description": "Octopus parser log entry \"LB94_modified\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359962,7 +360057,7 @@
"name": "x_octopus_parserlog_LB94_threshold",
"description": "Octopus parser log entry \"LB94_threshold\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -359977,7 +360072,7 @@
"name": "x_octopus_parserlog_LCAOAlternative",
"description": "Octopus parser log entry \"LCAOAlternative\" of type \"logical\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -359992,7 +360087,7 @@
"name": "x_octopus_parserlog_LCAOComplexYlms",
"description": "Octopus parser log entry \"LCAOComplexYlms\" of type \"logical\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360007,7 +360102,7 @@
"name": "x_octopus_parserlog_LCAODiagTol",
"description": "Octopus parser log entry \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360022,7 +360117,7 @@
"name": "x_octopus_parserlog_LCAODimension",
"description": "Octopus parser log entry \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360037,7 +360132,7 @@
"name": "x_octopus_parserlog_LCAOExtraOrbitals",
"description": "Octopus parser log entry \"LCAOExtraOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360052,7 +360147,7 @@
"name": "x_octopus_parserlog_LCAOKeepOrbitals",
"description": "Octopus parser log entry \"LCAOKeepOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360067,7 +360162,7 @@
"name": "x_octopus_parserlog_LCAOMaximumOrbitalRadius",
"description": "Octopus parser log entry \"LCAOMaximumOrbitalRadius\" of type \"float\" in section\n\"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360082,7 +360177,7 @@
"name": "x_octopus_parserlog_LCAOScaleFactor",
"description": "Octopus parser log entry \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360097,7 +360192,7 @@
"name": "x_octopus_parserlog_LCAOStart",
"description": "Octopus parser log entry \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360112,7 +360207,7 @@
"name": "x_octopus_parserlog_LDBaderThreshold",
"description": "Octopus parser log entry \"LDBaderThreshold\" of type \"float\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360127,7 +360222,7 @@
"name": "x_octopus_parserlog_LDEnd",
"description": "Octopus parser log entry \"LDEnd\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360142,7 +360237,7 @@
"name": "x_octopus_parserlog_LDExtraWrite",
"description": "Octopus parser log entry \"LDExtraWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360157,7 +360252,7 @@
"name": "x_octopus_parserlog_LDFilename",
"description": "Octopus parser log entry \"LDFilename\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360172,7 +360267,7 @@
"name": "x_octopus_parserlog_LDFolder",
"description": "Octopus parser log entry \"LDFolder\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360187,7 +360282,7 @@
"name": "x_octopus_parserlog_LDIonicDipole",
"description": "Octopus parser log entry \"LDIonicDipole\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360202,7 +360297,7 @@
"name": "x_octopus_parserlog_LDIterateFolder",
"description": "Octopus parser log entry \"LDIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360217,7 +360312,7 @@
"name": "x_octopus_parserlog_LDMultipoleLmax",
"description": "Octopus parser log entry \"LDMultipoleLmax\" of type \"integer\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360232,7 +360327,7 @@
"name": "x_octopus_parserlog_LDOutputFormat",
"description": "Octopus parser log entry \"LDOutputFormat\" of type \"flag\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360247,7 +360342,7 @@
"name": "x_octopus_parserlog_LDOutput",
"description": "Octopus parser log entry \"LDOutput\" of type \"flag\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360262,7 +360357,7 @@
"name": "x_octopus_parserlog_LDOverWrite",
"description": "Octopus parser log entry \"LDOverWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360277,7 +360372,7 @@
"name": "x_octopus_parserlog_LDRadiiFile",
"description": "Octopus parser log entry \"LDRadiiFile\" of type \"string\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360292,7 +360387,7 @@
"name": "x_octopus_parserlog_LDRestartFolder",
"description": "Octopus parser log entry \"LDRestartFolder\" of type \"string\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360307,7 +360402,7 @@
"name": "x_octopus_parserlog_LDRestart",
"description": "Octopus parser log entry \"LDRestart\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360322,7 +360417,7 @@
"name": "x_octopus_parserlog_LDStart",
"description": "Octopus parser log entry \"LDStart\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360337,7 +360432,7 @@
"name": "x_octopus_parserlog_LDStep",
"description": "Octopus parser log entry \"LDStep\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360352,7 +360447,7 @@
"name": "x_octopus_parserlog_LDUpdate",
"description": "Octopus parser log entry \"LDUpdate\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360367,7 +360462,7 @@
"name": "x_octopus_parserlog_LDUseAtomicRadii",
"description": "Octopus parser log entry \"LDUseAtomicRadii\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360382,7 +360477,7 @@
"name": "x_octopus_parserlog_libvdwxcDebug",
"description": "Octopus parser log entry \"libvdwxcDebug\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360397,7 +360492,7 @@
"name": "x_octopus_parserlog_libvdwxcMode",
"description": "Octopus parser log entry \"libvdwxcMode\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360412,7 +360507,7 @@
"name": "x_octopus_parserlog_libvdwxcVDWFactor",
"description": "Octopus parser log entry \"libvdwxcVDWFactor\" of type \"float\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360427,7 +360522,7 @@
"name": "x_octopus_parserlog_LinearSolverMaxIter",
"description": "Octopus parser log entry \"LinearSolverMaxIter\" of type \"integer\" in section\n\"Linear Response::Solver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360442,7 +360537,7 @@
"name": "x_octopus_parserlog_LinearSolver",
"description": "Octopus parser log entry \"LinearSolver\" of type \"integer\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360457,7 +360552,7 @@
"name": "x_octopus_parserlog_LocalDomains",
"description": "Octopus parser log entry \"LocalDomains\" of type \"block\" in section\n\"Utilities::oct-local_multipoles\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360472,7 +360567,7 @@
"name": "x_octopus_parserlog_LocalMagneticMomentsSphereRadius",
"description": "Octopus parser log entry \"LocalMagneticMomentsSphereRadius\" of type \"float\" in\nsection \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360487,7 +360582,7 @@
"name": "x_octopus_parserlog_LRConvAbsDens",
"description": "Octopus parser log entry \"LRConvAbsDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360502,7 +360597,7 @@
"name": "x_octopus_parserlog_LRConvRelDens",
"description": "Octopus parser log entry \"LRConvRelDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360517,7 +360612,7 @@
"name": "x_octopus_parserlog_LRMaximumIter",
"description": "Octopus parser log entry \"LRMaximumIter\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360532,7 +360627,7 @@
"name": "x_octopus_parserlog_LRTolAdaptiveFactor",
"description": "Octopus parser log entry \"LRTolAdaptiveFactor\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360547,7 +360642,7 @@
"name": "x_octopus_parserlog_LRTolFinalTol",
"description": "Octopus parser log entry \"LRTolFinalTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360562,7 +360657,7 @@
"name": "x_octopus_parserlog_LRTolInitTol",
"description": "Octopus parser log entry \"LRTolInitTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360577,7 +360672,7 @@
"name": "x_octopus_parserlog_LRTolIterWindow",
"description": "Octopus parser log entry \"LRTolIterWindow\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360592,7 +360687,7 @@
"name": "x_octopus_parserlog_LRTolScheme",
"description": "Octopus parser log entry \"LRTolScheme\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360607,7 +360702,7 @@
"name": "x_octopus_parserlog_Lsize",
"description": "Octopus parser log entry \"Lsize\" of type \"block\" in section \"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360622,7 +360717,7 @@
"name": "x_octopus_parserlog_MagneticGaugeCorrection",
"description": "Octopus parser log entry \"MagneticGaugeCorrection\" of type \"integer\" in section\n\"Linear Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360637,7 +360732,7 @@
"name": "x_octopus_parserlog_MainAxis",
"description": "Octopus parser log entry \"MainAxis\" of type \"block\" in section \"Utilities::oct-\ncenter-geom\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360652,7 +360747,7 @@
"name": "x_octopus_parserlog_MassScaling",
"description": "Octopus parser log entry \"MassScaling\" of type \"block\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360667,7 +360762,7 @@
"name": "x_octopus_parserlog_MaximumIterBerry",
"description": "Octopus parser log entry \"MaximumIterBerry\" of type \"integer\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360682,7 +360777,7 @@
"name": "x_octopus_parserlog_MaximumIter",
"description": "Octopus parser log entry \"MaximumIter\" of type \"integer\" in section\n\"SCF::Convergence\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360697,7 +360792,7 @@
"name": "x_octopus_parserlog_MemoryLimit",
"description": "Octopus parser log entry \"MemoryLimit\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360712,7 +360807,7 @@
"name": "x_octopus_parserlog_MeshBlockSize",
"description": "Octopus parser log entry \"MeshBlockSize\" of type \"block\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360727,7 +360822,7 @@
"name": "x_octopus_parserlog_MeshOrder",
"description": "Octopus parser log entry \"MeshOrder\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360742,7 +360837,7 @@
"name": "x_octopus_parserlog_MeshPartitionDir",
"description": "Octopus parser log entry \"MeshPartitionDir\" of type \"string\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360757,7 +360852,7 @@
"name": "x_octopus_parserlog_MeshPartitionPackage",
"description": "Octopus parser log entry \"MeshPartitionPackage\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360772,7 +360867,7 @@
"name": "x_octopus_parserlog_MeshPartitionRead",
"description": "Octopus parser log entry \"MeshPartitionRead\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360787,7 +360882,7 @@
"name": "x_octopus_parserlog_MeshPartitionStencil",
"description": "Octopus parser log entry \"MeshPartitionStencil\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360802,7 +360897,7 @@
"name": "x_octopus_parserlog_MeshPartitionVirtualSize",
"description": "Octopus parser log entry \"MeshPartitionVirtualSize\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360817,7 +360912,7 @@
"name": "x_octopus_parserlog_MeshPartitionWrite",
"description": "Octopus parser log entry \"MeshPartitionWrite\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360832,7 +360927,7 @@
"name": "x_octopus_parserlog_MeshPartition",
"description": "Octopus parser log entry \"MeshPartition\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360847,7 +360942,7 @@
"name": "x_octopus_parserlog_MeshUseTopology",
"description": "Octopus parser log entry \"MeshUseTopology\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360862,7 +360957,7 @@
"name": "x_octopus_parserlog_MixField",
"description": "Octopus parser log entry \"MixField\" of type \"integer\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360877,7 +360972,7 @@
"name": "x_octopus_parserlog_MixingPreconditioner",
"description": "Octopus parser log entry \"MixingPreconditioner\" of type \"logical\" in section\n\"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360892,7 +360987,7 @@
"name": "x_octopus_parserlog_MixingScheme",
"description": "Octopus parser log entry \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360907,7 +361002,7 @@
"name": "x_octopus_parserlog_Mixing",
"description": "Octopus parser log entry \"Mixing\" of type \"float\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -360922,7 +361017,7 @@
"name": "x_octopus_parserlog_MixInterval",
"description": "Octopus parser log entry \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360937,7 +361032,7 @@
"name": "x_octopus_parserlog_MixNumberSteps",
"description": "Octopus parser log entry \"MixNumberSteps\" of type \"integer\" in section\n\"SCF::Mixing\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360952,7 +361047,7 @@
"name": "x_octopus_parserlog_MomentumTransfer",
"description": "Octopus parser log entry \"MomentumTransfer\" of type \"block\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360967,7 +361062,7 @@
"name": "x_octopus_parserlog_MoveIons",
"description": "Octopus parser log entry \"MoveIons\" of type \"logical\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360982,7 +361077,7 @@
"name": "x_octopus_parserlog_MPIDebugHook",
"description": "Octopus parser log entry \"MPIDebugHook\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -360997,7 +361092,7 @@
"name": "x_octopus_parserlog_MultigridLevels",
"description": "Octopus parser log entry \"MultigridLevels\" of type \"integer\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361012,7 +361107,7 @@
"name": "x_octopus_parserlog_MultiResolutionArea",
"description": "Octopus parser log entry \"MultiResolutionArea\" of type \"block\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361027,7 +361122,7 @@
"name": "x_octopus_parserlog_MultiResolutionInterpolationOrder",
"description": "Octopus parser log entry \"MultiResolutionInterpolationOrder\" of type \"integer\" in\nsection \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361042,7 +361137,7 @@
"name": "x_octopus_parserlog_NDimModelmb",
"description": "Octopus parser log entry \"NDimModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361057,7 +361152,7 @@
"name": "x_octopus_parserlog_NFFTCutoff",
"description": "Octopus parser log entry \"NFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361072,7 +361167,7 @@
"name": "x_octopus_parserlog_NFFTGuruInterface",
"description": "Octopus parser log entry \"NFFTGuruInterface\" of type \"logical\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361087,7 +361182,7 @@
"name": "x_octopus_parserlog_NFFTOversampling",
"description": "Octopus parser log entry \"NFFTOversampling\" of type \"float\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361102,7 +361197,7 @@
"name": "x_octopus_parserlog_NFFTPrecompute",
"description": "Octopus parser log entry \"NFFTPrecompute\" of type \"integer\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361117,7 +361212,7 @@
"name": "x_octopus_parserlog_NLOperatorCompactBoundaries",
"description": "Octopus parser log entry \"NLOperatorCompactBoundaries\" of type \"logical\" in\nsection \"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361132,7 +361227,7 @@
"name": "x_octopus_parserlog_NParticleModelmb",
"description": "Octopus parser log entry \"NParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361147,7 +361242,7 @@
"name": "x_octopus_parserlog_NTypeParticleModelmb",
"description": "Octopus parser log entry \"NTypeParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361162,7 +361257,7 @@
"name": "x_octopus_parserlog_Occupations",
"description": "Octopus parser log entry \"Occupations\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361177,7 +361272,7 @@
"name": "x_octopus_parserlog_OCTCheckGradient",
"description": "Octopus parser log entry \"OCTCheckGradient\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361192,7 +361287,7 @@
"name": "x_octopus_parserlog_OCTClassicalTarget",
"description": "Octopus parser log entry \"OCTClassicalTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361207,7 +361302,7 @@
"name": "x_octopus_parserlog_OCTControlFunctionOmegaMax",
"description": "Octopus parser log entry \"OCTControlFunctionOmegaMax\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361222,7 +361317,7 @@
"name": "x_octopus_parserlog_OCTControlFunctionRepresentation",
"description": "Octopus parser log entry \"OCTControlFunctionRepresentation\" of type \"integer\" in\nsection \"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361237,7 +361332,7 @@
"name": "x_octopus_parserlog_OCTControlFunctionType",
"description": "Octopus parser log entry \"OCTControlFunctionType\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361252,7 +361347,7 @@
"name": "x_octopus_parserlog_OCTCurrentFunctional",
"description": "Octopus parser log entry \"OCTCurrentFunctional\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361267,7 +361362,7 @@
"name": "x_octopus_parserlog_OCTCurrentWeight",
"description": "Octopus parser log entry \"OCTCurrentWeight\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361282,7 +361377,7 @@
"name": "x_octopus_parserlog_OCTDelta",
"description": "Octopus parser log entry \"OCTDelta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361297,7 +361392,7 @@
"name": "x_octopus_parserlog_OCTDirectStep",
"description": "Octopus parser log entry \"OCTDirectStep\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361312,7 +361407,7 @@
"name": "x_octopus_parserlog_OCTDoubleCheck",
"description": "Octopus parser log entry \"OCTDoubleCheck\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361327,7 +361422,7 @@
"name": "x_octopus_parserlog_OCTDumpIntermediate",
"description": "Octopus parser log entry \"OCTDumpIntermediate\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361342,7 +361437,7 @@
"name": "x_octopus_parserlog_OCTEps",
"description": "Octopus parser log entry \"OCTEps\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361357,7 +361452,7 @@
"name": "x_octopus_parserlog_OCTEta",
"description": "Octopus parser log entry \"OCTEta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361372,7 +361467,7 @@
"name": "x_octopus_parserlog_OCTExcludedStates",
"description": "Octopus parser log entry \"OCTExcludedStates\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361387,7 +361482,7 @@
"name": "x_octopus_parserlog_OCTFilter",
"description": "Octopus parser log entry \"OCTFilter\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361402,7 +361497,7 @@
"name": "x_octopus_parserlog_OCTFixFluenceTo",
"description": "Octopus parser log entry \"OCTFixFluenceTo\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361417,7 +361512,7 @@
"name": "x_octopus_parserlog_OCTFixInitialFluence",
"description": "Octopus parser log entry \"OCTFixInitialFluence\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361432,7 +361527,7 @@
"name": "x_octopus_parserlog_OCTHarmonicWeight",
"description": "Octopus parser log entry \"OCTHarmonicWeight\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361447,7 +361542,7 @@
"name": "x_octopus_parserlog_OCTInitialState",
"description": "Octopus parser log entry \"OCTInitialState\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361462,7 +361557,7 @@
"name": "x_octopus_parserlog_OCTInitialTransformStates",
"description": "Octopus parser log entry \"OCTInitialTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361477,7 +361572,7 @@
"name": "x_octopus_parserlog_OCTInitialUserdefined",
"description": "Octopus parser log entry \"OCTInitialUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361492,7 +361587,7 @@
"name": "x_octopus_parserlog_OCTLaserEnvelope",
"description": "Octopus parser log entry \"OCTLaserEnvelope\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361507,7 +361602,7 @@
"name": "x_octopus_parserlog_OCTLocalTarget",
"description": "Octopus parser log entry \"OCTLocalTarget\" of type \"string\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361522,7 +361617,7 @@
"name": "x_octopus_parserlog_OCTMaxIter",
"description": "Octopus parser log entry \"OCTMaxIter\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361537,7 +361632,7 @@
"name": "x_octopus_parserlog_OCTMomentumDerivatives",
"description": "Octopus parser log entry \"OCTMomentumDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361552,7 +361647,7 @@
"name": "x_octopus_parserlog_OCTNumberCheckPoints",
"description": "Octopus parser log entry \"OCTNumberCheckPoints\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361567,7 +361662,7 @@
"name": "x_octopus_parserlog_OCTOptimizeHarmonicSpectrum",
"description": "Octopus parser log entry \"OCTOptimizeHarmonicSpectrum\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361582,7 +361677,7 @@
"name": "x_octopus_parserlog_OCTPenalty",
"description": "Octopus parser log entry \"OCTPenalty\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361597,7 +361692,7 @@
"name": "x_octopus_parserlog_OCTPositionDerivatives",
"description": "Octopus parser log entry \"OCTPositionDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361612,7 +361707,7 @@
"name": "x_octopus_parserlog_OCTRandomInitialGuess",
"description": "Octopus parser log entry \"OCTRandomInitialGuess\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361627,7 +361722,7 @@
"name": "x_octopus_parserlog_OCTScheme",
"description": "Octopus parser log entry \"OCTScheme\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361642,7 +361737,7 @@
"name": "x_octopus_parserlog_OCTSpatialCurrWeight",
"description": "Octopus parser log entry \"OCTSpatialCurrWeight\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361657,7 +361752,7 @@
"name": "x_octopus_parserlog_OCTStartIterCurrTg",
"description": "Octopus parser log entry \"OCTStartIterCurrTg\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361672,7 +361767,7 @@
"name": "x_octopus_parserlog_OCTTargetDensityFromState",
"description": "Octopus parser log entry \"OCTTargetDensityFromState\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361687,7 +361782,7 @@
"name": "x_octopus_parserlog_OCTTargetDensity",
"description": "Octopus parser log entry \"OCTTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361702,7 +361797,7 @@
"name": "x_octopus_parserlog_OCTTargetOperator",
"description": "Octopus parser log entry \"OCTTargetOperator\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361717,7 +361812,7 @@
"name": "x_octopus_parserlog_OCTTargetSpin",
"description": "Octopus parser log entry \"OCTTargetSpin\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361732,7 +361827,7 @@
"name": "x_octopus_parserlog_OCTTargetTransformStates",
"description": "Octopus parser log entry \"OCTTargetTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361747,7 +361842,7 @@
"name": "x_octopus_parserlog_OCTTargetUserdefined",
"description": "Octopus parser log entry \"OCTTargetUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361762,7 +361857,7 @@
"name": "x_octopus_parserlog_OCTTdTarget",
"description": "Octopus parser log entry \"OCTTdTarget\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361777,7 +361872,7 @@
"name": "x_octopus_parserlog_OCTVelocityDerivatives",
"description": "Octopus parser log entry \"OCTVelocityDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361792,7 +361887,7 @@
"name": "x_octopus_parserlog_OCTVelocityTarget",
"description": "Octopus parser log entry \"OCTVelocityTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361807,7 +361902,7 @@
"name": "x_octopus_parserlog_OEPLevel",
"description": "Octopus parser log entry \"OEPLevel\" of type \"integer\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361822,7 +361917,7 @@
"name": "x_octopus_parserlog_OEPMixing",
"description": "Octopus parser log entry \"OEPMixing\" of type \"float\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361837,7 +361932,7 @@
"name": "x_octopus_parserlog_OnlyUserDefinedInitialStates",
"description": "Octopus parser log entry \"OnlyUserDefinedInitialStates\" of type \"logical\" in\nsection \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361852,7 +361947,7 @@
"name": "x_octopus_parserlog_OpenCLBenchmark",
"description": "Octopus parser log entry \"OpenCLBenchmark\" of type \"logical\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361867,7 +361962,7 @@
"name": "x_octopus_parserlog_OpenCLDevice",
"description": "Octopus parser log entry \"OpenCLDevice\" of type \"integer\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361882,7 +361977,7 @@
"name": "x_octopus_parserlog_OpenCLPlatform",
"description": "Octopus parser log entry \"OpenCLPlatform\" of type \"integer\" in section\n\"Execution::OpenCL\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361897,7 +361992,7 @@
"name": "x_octopus_parserlog_OpenSCADIsovalue",
"description": "Octopus parser log entry \"OpenSCADIsovalue\" of type \"float\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -361912,7 +362007,7 @@
"name": "x_octopus_parserlog_OperateComplexSingle",
"description": "Octopus parser log entry \"OperateComplexSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361927,7 +362022,7 @@
"name": "x_octopus_parserlog_OperateComplex",
"description": "Octopus parser log entry \"OperateComplex\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361942,7 +362037,7 @@
"name": "x_octopus_parserlog_OperateDouble",
"description": "Octopus parser log entry \"OperateDouble\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361957,7 +362052,7 @@
"name": "x_octopus_parserlog_OperateOpenCL",
"description": "Octopus parser log entry \"OperateOpenCL\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361972,7 +362067,7 @@
"name": "x_octopus_parserlog_OperateSingle",
"description": "Octopus parser log entry \"OperateSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -361987,7 +362082,7 @@
"name": "x_octopus_parserlog_OutputBandsGnuplotMode",
"description": "Octopus parser log entry \"OutputBandsGnuplotMode\" of type \"logical\" in section\n\"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362002,7 +362097,7 @@
"name": "x_octopus_parserlog_OutputBandsGraceMode",
"description": "Octopus parser log entry \"OutputBandsGraceMode\" of type \"logical\" in section\n\"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362017,7 +362112,7 @@
"name": "x_octopus_parserlog_OutputDuringSCF",
"description": "Octopus parser log entry \"OutputDuringSCF\" of type \"logical\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362032,7 +362127,7 @@
"name": "x_octopus_parserlog_OutputFormat",
"description": "Octopus parser log entry \"OutputFormat\" of type \"flag\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362047,7 +362142,7 @@
"name": "x_octopus_parserlog_OutputInterval",
"description": "Octopus parser log entry \"OutputInterval\" of type \"integer\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362062,7 +362157,7 @@
"name": "x_octopus_parserlog_OutputIterDir",
"description": "Octopus parser log entry \"OutputIterDir\" of type \"string\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362077,7 +362172,7 @@
"name": "x_octopus_parserlog_OutputMatrixElements",
"description": "Octopus parser log entry \"OutputMatrixElements\" of type \"flag\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362092,7 +362187,7 @@
"name": "x_octopus_parserlog_OutputMEMultipoles",
"description": "Octopus parser log entry \"OutputMEMultipoles\" of type \"integer\" in section\n\"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362107,7 +362202,7 @@
"name": "x_octopus_parserlog_OutputWfsNumber",
"description": "Octopus parser log entry \"OutputWfsNumber\" of type \"string\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362122,7 +362217,7 @@
"name": "x_octopus_parserlog_Output",
"description": "Octopus parser log entry \"Output\" of type \"flag\" in section \"Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362137,7 +362232,7 @@
"name": "x_octopus_parserlog_ParallelizationNumberSlaves",
"description": "Octopus parser log entry \"ParallelizationNumberSlaves\" of type \"integer\" in\nsection \"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362152,7 +362247,7 @@
"name": "x_octopus_parserlog_ParallelizationOfDerivatives",
"description": "Octopus parser log entry \"ParallelizationOfDerivatives\" of type \"integer\" in\nsection \"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362167,7 +362262,7 @@
"name": "x_octopus_parserlog_ParallelizationPoissonAllNodes",
"description": "Octopus parser log entry \"ParallelizationPoissonAllNodes\" of type \"logical\" in\nsection \"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362182,7 +362277,7 @@
"name": "x_octopus_parserlog_ParDomains",
"description": "Octopus parser log entry \"ParDomains\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362197,7 +362292,7 @@
"name": "x_octopus_parserlog_ParKPoints",
"description": "Octopus parser log entry \"ParKPoints\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362212,7 +362307,7 @@
"name": "x_octopus_parserlog_ParOther",
"description": "Octopus parser log entry \"ParOther\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362227,7 +362322,7 @@
"name": "x_octopus_parserlog_ParStates",
"description": "Octopus parser log entry \"ParStates\" of type \"integer\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362242,7 +362337,7 @@
"name": "x_octopus_parserlog_ParticleMass",
"description": "Octopus parser log entry \"ParticleMass\" of type \"float\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362257,7 +362352,7 @@
"name": "x_octopus_parserlog_PartitionPrint",
"description": "Octopus parser log entry \"PartitionPrint\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362272,7 +362367,7 @@
"name": "x_octopus_parserlog_PCMCalcMethod",
"description": "Octopus parser log entry \"PCMCalcMethod\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362287,7 +362382,7 @@
"name": "x_octopus_parserlog_PCMCalculation",
"description": "Octopus parser log entry \"PCMCalculation\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362302,7 +362397,7 @@
"name": "x_octopus_parserlog_PCMCavity",
"description": "Octopus parser log entry \"PCMCavity\" of type \"string\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362317,7 +362412,7 @@
"name": "x_octopus_parserlog_PCMChargeSmearNN",
"description": "Octopus parser log entry \"PCMChargeSmearNN\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362332,7 +362427,7 @@
"name": "x_octopus_parserlog_PCMDynamicEpsilon",
"description": "Octopus parser log entry \"PCMDynamicEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362347,7 +362442,7 @@
"name": "x_octopus_parserlog_PCMGamessBenchmark",
"description": "Octopus parser log entry \"PCMGamessBenchmark\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362362,7 +362457,7 @@
"name": "x_octopus_parserlog_PCMQtotTol",
"description": "Octopus parser log entry \"PCMQtotTol\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362377,7 +362472,7 @@
"name": "x_octopus_parserlog_PCMRadiusScaling",
"description": "Octopus parser log entry \"PCMRadiusScaling\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362392,7 +362487,7 @@
"name": "x_octopus_parserlog_PCMRenormCharges",
"description": "Octopus parser log entry \"PCMRenormCharges\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362407,7 +362502,7 @@
"name": "x_octopus_parserlog_PCMSmearingFactor",
"description": "Octopus parser log entry \"PCMSmearingFactor\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362422,7 +362517,7 @@
"name": "x_octopus_parserlog_PCMSpheresOnH",
"description": "Octopus parser log entry \"PCMSpheresOnH\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362437,7 +362532,7 @@
"name": "x_octopus_parserlog_PCMStaticEpsilon",
"description": "Octopus parser log entry \"PCMStaticEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362452,7 +362547,7 @@
"name": "x_octopus_parserlog_PCMTessSubdivider",
"description": "Octopus parser log entry \"PCMTessSubdivider\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362467,7 +362562,7 @@
"name": "x_octopus_parserlog_PCMUpdateIter",
"description": "Octopus parser log entry \"PCMUpdateIter\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362482,7 +362577,7 @@
"name": "x_octopus_parserlog_PCMVdWRadii",
"description": "Octopus parser log entry \"PCMVdWRadii\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362497,7 +362592,7 @@
"name": "x_octopus_parserlog_PDBClassical",
"description": "Octopus parser log entry \"PDBClassical\" of type \"string\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362512,7 +362607,7 @@
"name": "x_octopus_parserlog_PDBCoordinates",
"description": "Octopus parser log entry \"PDBCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362527,7 +362622,7 @@
"name": "x_octopus_parserlog_PDBVelocities",
"description": "Octopus parser log entry \"PDBVelocities\" of type \"string\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362542,7 +362637,7 @@
"name": "x_octopus_parserlog_PeriodicDimensions",
"description": "Octopus parser log entry \"PeriodicDimensions\" of type \"integer\" in section\n\"System\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362557,7 +362652,7 @@
"name": "x_octopus_parserlog_PES_Flux_ARPES_grid",
"description": "Octopus parser log entry \"PES_Flux_ARPES_grid\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362572,7 +362667,7 @@
"name": "x_octopus_parserlog_PES_Flux_AvoidAB",
"description": "Octopus parser log entry \"PES_Flux_AvoidAB\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362587,7 +362682,7 @@
"name": "x_octopus_parserlog_PES_Flux_BZones",
"description": "Octopus parser log entry \"PES_Flux_BZones\" of type \"block\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362602,7 +362697,7 @@
"name": "x_octopus_parserlog_PES_Flux_DeltaK",
"description": "Octopus parser log entry \"PES_Flux_DeltaK\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362617,7 +362712,7 @@
"name": "x_octopus_parserlog_PES_Flux_EnergyGrid",
"description": "Octopus parser log entry \"PES_Flux_EnergyGrid\" of type \"block\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362632,7 +362727,7 @@
"name": "x_octopus_parserlog_PES_Flux_Gpoint_Upsample",
"description": "Octopus parser log entry \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362647,7 +362742,7 @@
"name": "x_octopus_parserlog_PES_Flux_Kmax",
"description": "Octopus parser log entry \"PES_Flux_Kmax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362662,7 +362757,7 @@
"name": "x_octopus_parserlog_PES_Flux_Lmax",
"description": "Octopus parser log entry \"PES_Flux_Lmax\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362677,7 +362772,7 @@
"name": "x_octopus_parserlog_PES_Flux_Lsize",
"description": "Octopus parser log entry \"PES_Flux_Lsize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362692,7 +362787,7 @@
"name": "x_octopus_parserlog_PES_Flux_Offset",
"description": "Octopus parser log entry \"PES_Flux_Offset\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362707,7 +362802,7 @@
"name": "x_octopus_parserlog_PES_Flux_Radius",
"description": "Octopus parser log entry \"PES_Flux_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362722,7 +362817,7 @@
"name": "x_octopus_parserlog_PES_Flux_Shape",
"description": "Octopus parser log entry \"PES_Flux_Shape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362737,7 +362832,7 @@
"name": "x_octopus_parserlog_PES_Flux_StepsPhiK",
"description": "Octopus parser log entry \"PES_Flux_StepsPhiK\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362752,7 +362847,7 @@
"name": "x_octopus_parserlog_PES_Flux_StepsPhiR",
"description": "Octopus parser log entry \"PES_Flux_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362767,7 +362862,7 @@
"name": "x_octopus_parserlog_PES_Flux_StepsThetaK",
"description": "Octopus parser log entry \"PES_Flux_StepsThetaK\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362782,7 +362877,7 @@
"name": "x_octopus_parserlog_PES_Flux_StepsThetaR",
"description": "Octopus parser log entry \"PES_Flux_StepsThetaR\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362797,7 +362892,7 @@
"name": "x_octopus_parserlog_PES_Flux_UseMemory",
"description": "Octopus parser log entry \"PES_Flux_UseMemory\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362812,7 +362907,7 @@
"name": "x_octopus_parserlog_PES_spm_DeltaOmega",
"description": "Octopus parser log entry \"PES_spm_DeltaOmega\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362827,7 +362922,7 @@
"name": "x_octopus_parserlog_PES_spm_OmegaMax",
"description": "Octopus parser log entry \"PES_spm_OmegaMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362842,7 +362937,7 @@
"name": "x_octopus_parserlog_PES_spm_points",
"description": "Octopus parser log entry \"PES_spm_points\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362857,7 +362952,7 @@
"name": "x_octopus_parserlog_PES_spm_Radius",
"description": "Octopus parser log entry \"PES_spm_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362872,7 +362967,7 @@
"name": "x_octopus_parserlog_PES_spm_recipe",
"description": "Octopus parser log entry \"PES_spm_recipe\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362887,7 +362982,7 @@
"name": "x_octopus_parserlog_PES_spm_StepsPhiR",
"description": "Octopus parser log entry \"PES_spm_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362902,7 +362997,7 @@
"name": "x_octopus_parserlog_PES_spm_StepsThetaR",
"description": "Octopus parser log entry \"PES_spm_StepsThetaR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362917,7 +363012,7 @@
"name": "x_octopus_parserlog_PESMask2PEnlargeFactor",
"description": "Octopus parser log entry \"PESMask2PEnlargeFactor\" of type \"float\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362932,7 +363027,7 @@
"name": "x_octopus_parserlog_PESMaskEnlargeFactor",
"description": "Octopus parser log entry \"PESMaskEnlargeFactor\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362947,7 +363042,7 @@
"name": "x_octopus_parserlog_PESMaskFilterCutOff",
"description": "Octopus parser log entry \"PESMaskFilterCutOff\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -362962,7 +363057,7 @@
"name": "x_octopus_parserlog_PESMaskIncludePsiA",
"description": "Octopus parser log entry \"PESMaskIncludePsiA\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362977,7 +363072,7 @@
"name": "x_octopus_parserlog_PESMaskMode",
"description": "Octopus parser log entry \"PESMaskMode\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -362992,7 +363087,7 @@
"name": "x_octopus_parserlog_PESMaskPlaneWaveProjection",
"description": "Octopus parser log entry \"PESMaskPlaneWaveProjection\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363007,7 +363102,7 @@
"name": "x_octopus_parserlog_PESMaskShape",
"description": "Octopus parser log entry \"PESMaskShape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363022,7 +363117,7 @@
"name": "x_octopus_parserlog_PESMaskSize",
"description": "Octopus parser log entry \"PESMaskSize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363037,7 +363132,7 @@
"name": "x_octopus_parserlog_PESMaskSpectEnergyMax",
"description": "Octopus parser log entry \"PESMaskSpectEnergyMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363052,7 +363147,7 @@
"name": "x_octopus_parserlog_PESMaskSpectEnergyStep",
"description": "Octopus parser log entry \"PESMaskSpectEnergyStep\" of type \"float\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363067,7 +363162,7 @@
"name": "x_octopus_parserlog_PESMaskStartTime",
"description": "Octopus parser log entry \"PESMaskStartTime\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363082,7 +363177,7 @@
"name": "x_octopus_parserlog_PhotoelectronSpectrumOutput",
"description": "Octopus parser log entry \"PhotoelectronSpectrumOutput\" of type \"flag\" in section\n\"Utilities::oct-photoelectron_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363097,7 +363192,7 @@
"name": "x_octopus_parserlog_PhotoelectronSpectrumResolveStates",
"description": "Octopus parser log entry \"PhotoelectronSpectrumResolveStates\" of type \"block\" in\nsection \"Utilities::oct-photoelectron_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363112,7 +363207,7 @@
"name": "x_octopus_parserlog_PhotoElectronSpectrum",
"description": "Octopus parser log entry \"PhotoElectronSpectrum\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363127,7 +363222,7 @@
"name": "x_octopus_parserlog_PNFFTCutoff",
"description": "Octopus parser log entry \"PNFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363142,7 +363237,7 @@
"name": "x_octopus_parserlog_PNFFTOversampling",
"description": "Octopus parser log entry \"PNFFTOversampling\" of type \"float\" in section\n\"Mesh::FFTs\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363157,7 +363252,7 @@
"name": "x_octopus_parserlog_Poisson1DSoftCoulombParam",
"description": "Octopus parser log entry \"Poisson1DSoftCoulombParam\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363172,7 +363267,7 @@
"name": "x_octopus_parserlog_PoissonCutoffRadius",
"description": "Octopus parser log entry \"PoissonCutoffRadius\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363187,7 +363282,7 @@
"name": "x_octopus_parserlog_PoissonFFTKernel",
"description": "Octopus parser log entry \"PoissonFFTKernel\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363202,7 +363297,7 @@
"name": "x_octopus_parserlog_PoissonSolverBoundaries",
"description": "Octopus parser log entry \"PoissonSolverBoundaries\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363217,7 +363312,7 @@
"name": "x_octopus_parserlog_PoissonSolverISFParallelData",
"description": "Octopus parser log entry \"PoissonSolverISFParallelData\" of type \"logical\" in\nsection \"Hamiltonian::Poisson::ISF\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363232,7 +363327,7 @@
"name": "x_octopus_parserlog_PoissonSolverMaxIter",
"description": "Octopus parser log entry \"PoissonSolverMaxIter\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363247,7 +363342,7 @@
"name": "x_octopus_parserlog_PoissonSolverMaxMultipole",
"description": "Octopus parser log entry \"PoissonSolverMaxMultipole\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363262,7 +363357,7 @@
"name": "x_octopus_parserlog_PoissonSolverMGMaxCycles",
"description": "Octopus parser log entry \"PoissonSolverMGMaxCycles\" of type \"integer\" in section\n\"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363277,7 +363372,7 @@
"name": "x_octopus_parserlog_PoissonSolverMGPostsmoothingSteps",
"description": "Octopus parser log entry \"PoissonSolverMGPostsmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363292,7 +363387,7 @@
"name": "x_octopus_parserlog_PoissonSolverMGPresmoothingSteps",
"description": "Octopus parser log entry \"PoissonSolverMGPresmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363307,7 +363402,7 @@
"name": "x_octopus_parserlog_PoissonSolverMGRelaxationFactor",
"description": "Octopus parser log entry \"PoissonSolverMGRelaxationFactor\" of type \"float\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363322,7 +363417,7 @@
"name": "x_octopus_parserlog_PoissonSolverMGRelaxationMethod",
"description": "Octopus parser log entry \"PoissonSolverMGRelaxationMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363337,7 +363432,7 @@
"name": "x_octopus_parserlog_PoissonSolverMGRestrictionMethod",
"description": "Octopus parser log entry \"PoissonSolverMGRestrictionMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363352,7 +363447,7 @@
"name": "x_octopus_parserlog_PoissonSolverNodes",
"description": "Octopus parser log entry \"PoissonSolverNodes\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363367,7 +363462,7 @@
"name": "x_octopus_parserlog_PoissonSolverThreshold",
"description": "Octopus parser log entry \"PoissonSolverThreshold\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363382,7 +363477,7 @@
"name": "x_octopus_parserlog_PoissonSolver",
"description": "Octopus parser log entry \"PoissonSolver\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363397,7 +363492,7 @@
"name": "x_octopus_parserlog_PreconditionerFilterFactor",
"description": "Octopus parser log entry \"PreconditionerFilterFactor\" of type \"float\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363412,7 +363507,7 @@
"name": "x_octopus_parserlog_Preconditioner",
"description": "Octopus parser log entry \"Preconditioner\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363427,7 +363522,7 @@
"name": "x_octopus_parserlog_Preorthogonalization",
"description": "Octopus parser log entry \"Preorthogonalization\" of type \"logical\" in section\n\"Linear Response::Sternheimer\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363442,7 +363537,7 @@
"name": "x_octopus_parserlog_ProfilingAllNodes",
"description": "Octopus parser log entry \"ProfilingAllNodes\" of type \"logical\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363457,7 +363552,7 @@
"name": "x_octopus_parserlog_ProfilingMode",
"description": "Octopus parser log entry \"ProfilingMode\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363472,7 +363567,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumDampFactor",
"description": "Octopus parser log entry \"PropagationSpectrumDampFactor\" of type \"float\" in\nsection \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363487,7 +363582,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumDampMode",
"description": "Octopus parser log entry \"PropagationSpectrumDampMode\" of type \"integer\" in\nsection \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363502,7 +363597,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumEndTime",
"description": "Octopus parser log entry \"PropagationSpectrumEndTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363517,7 +363612,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumEnergyStep",
"description": "Octopus parser log entry \"PropagationSpectrumEnergyStep\" of type \"float\" in\nsection \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363532,7 +363627,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumMaxEnergy",
"description": "Octopus parser log entry \"PropagationSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363547,7 +363642,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumSigmaDiagonalization",
"description": "Octopus parser log entry \"PropagationSpectrumSigmaDiagonalization\" of type\n\"logical\" in section \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363562,7 +363657,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumStartTime",
"description": "Octopus parser log entry \"PropagationSpectrumStartTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363577,7 +363672,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumTransform",
"description": "Octopus parser log entry \"PropagationSpectrumTransform\" of type \"integer\" in\nsection \"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363592,7 +363687,7 @@
"name": "x_octopus_parserlog_PropagationSpectrumType",
"description": "Octopus parser log entry \"PropagationSpectrumType\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363607,7 +363702,7 @@
"name": "x_octopus_parserlog_PseudopotentialSet",
"description": "Octopus parser log entry \"PseudopotentialSet\" of type \"integer\" in section\n\"System::Species\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363622,7 +363717,7 @@
"name": "x_octopus_parserlog_Radius",
"description": "Octopus parser log entry \"Radius\" of type \"float\" in section \"Mesh::Simulation\nBox\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363637,7 +363732,7 @@
"name": "x_octopus_parserlog_RandomVelocityTemp",
"description": "Octopus parser log entry \"RandomVelocityTemp\" of type \"float\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363652,7 +363747,7 @@
"name": "x_octopus_parserlog_RashbaSpinOrbitCoupling",
"description": "Octopus parser log entry \"RashbaSpinOrbitCoupling\" of type \"float\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363667,7 +363762,7 @@
"name": "x_octopus_parserlog_RDMConvEner",
"description": "Octopus parser log entry \"RDMConvEner\" of type \"float\" in section \"SCF::RDMFT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363682,7 +363777,7 @@
"name": "x_octopus_parserlog_RDMTolerance",
"description": "Octopus parser log entry \"RDMTolerance\" of type \"float\" in section \"SCF::RDMFT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363697,7 +363792,7 @@
"name": "x_octopus_parserlog_RecalculateGSDuringEvolution",
"description": "Octopus parser log entry \"RecalculateGSDuringEvolution\" of type \"logical\" in\nsection \"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363712,7 +363807,7 @@
"name": "x_octopus_parserlog_ReducedCoordinates",
"description": "Octopus parser log entry \"ReducedCoordinates\" of type \"block\" in section\n\"System::Coordinates\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363727,7 +363822,7 @@
"name": "x_octopus_parserlog_RelativisticCorrection",
"description": "Octopus parser log entry \"RelativisticCorrection\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363742,7 +363837,7 @@
"name": "x_octopus_parserlog_ReportMemory",
"description": "Octopus parser log entry \"ReportMemory\" of type \"logical\" in section\n\"Execution::Debug\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363757,7 +363852,7 @@
"name": "x_octopus_parserlog_ResponseMethod",
"description": "Octopus parser log entry \"ResponseMethod\" of type \"integer\" in section \"Linear\nResponse\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363772,7 +363867,7 @@
"name": "x_octopus_parserlog_RestartFixedOccupations",
"description": "Octopus parser log entry \"RestartFixedOccupations\" of type \"logical\" in section\n\"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363787,7 +363882,7 @@
"name": "x_octopus_parserlog_RestartOptions",
"description": "Octopus parser log entry \"RestartOptions\" of type \"block\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363802,7 +363897,7 @@
"name": "x_octopus_parserlog_RestartReorderOccs",
"description": "Octopus parser log entry \"RestartReorderOccs\" of type \"logical\" in section\n\"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363817,7 +363912,7 @@
"name": "x_octopus_parserlog_RestartWriteInterval",
"description": "Octopus parser log entry \"RestartWriteInterval\" of type \"integer\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363832,7 +363927,7 @@
"name": "x_octopus_parserlog_RestartWrite",
"description": "Octopus parser log entry \"RestartWrite\" of type \"logical\" in section\n\"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363847,7 +363942,7 @@
"name": "x_octopus_parserlog_RootSolverAbsTolerance",
"description": "Octopus parser log entry \"RootSolverAbsTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363862,7 +363957,7 @@
"name": "x_octopus_parserlog_RootSolverHavePolynomial",
"description": "Octopus parser log entry \"RootSolverHavePolynomial\" of type \"logical\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363877,7 +363972,7 @@
"name": "x_octopus_parserlog_RootSolverMaxIter",
"description": "Octopus parser log entry \"RootSolverMaxIter\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363892,7 +363987,7 @@
"name": "x_octopus_parserlog_RootSolverRelTolerance",
"description": "Octopus parser log entry \"RootSolverRelTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363907,7 +364002,7 @@
"name": "x_octopus_parserlog_RootSolverWSRadius",
"description": "Octopus parser log entry \"RootSolverWSRadius\" of type \"float\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363922,7 +364017,7 @@
"name": "x_octopus_parserlog_RootSolver",
"description": "Octopus parser log entry \"RootSolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363937,7 +364032,7 @@
"name": "x_octopus_parserlog_ScaLAPACKCompatible",
"description": "Octopus parser log entry \"ScaLAPACKCompatible\" of type \"logical\" in section\n\"Execution::Parallelization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363952,7 +364047,7 @@
"name": "x_octopus_parserlog_SCDM_EXX",
"description": "Octopus parser log entry \"SCDM_EXX\" of type \"logical\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363967,7 +364062,7 @@
"name": "x_octopus_parserlog_SCDM_verbose",
"description": "Octopus parser log entry \"SCDM_verbose\" of type \"logical\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -363982,7 +364077,7 @@
"name": "x_octopus_parserlog_SCDMCutoffRadius",
"description": "Octopus parser log entry \"SCDMCutoffRadius\" of type \"float\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -363997,7 +364092,7 @@
"name": "x_octopus_parserlog_SCFCalculateDipole",
"description": "Octopus parser log entry \"SCFCalculateDipole\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364012,7 +364107,7 @@
"name": "x_octopus_parserlog_SCFCalculateForces",
"description": "Octopus parser log entry \"SCFCalculateForces\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364027,7 +364122,7 @@
"name": "x_octopus_parserlog_SCFCalculatePartialCharges",
"description": "Octopus parser log entry \"SCFCalculatePartialCharges\" of type \"logical\" in section\n\"SCF\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364042,7 +364137,7 @@
"name": "x_octopus_parserlog_SCFinLCAO",
"description": "Octopus parser log entry \"SCFinLCAO\" of type \"logical\" in section \"SCF\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364057,7 +364152,7 @@
"name": "x_octopus_parserlog_SICCorrection",
"description": "Octopus parser log entry \"SICCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364072,7 +364167,7 @@
"name": "x_octopus_parserlog_SmearingFunction",
"description": "Octopus parser log entry \"SmearingFunction\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364087,7 +364182,7 @@
"name": "x_octopus_parserlog_SmearingMPOrder",
"description": "Octopus parser log entry \"SmearingMPOrder\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364102,7 +364197,7 @@
"name": "x_octopus_parserlog_Smearing",
"description": "Octopus parser log entry \"Smearing\" of type \"float\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364117,7 +364212,7 @@
"name": "x_octopus_parserlog_SOStrength",
"description": "Octopus parser log entry \"SOStrength\" of type \"float\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364132,7 +364227,7 @@
"name": "x_octopus_parserlog_Spacing",
"description": "Octopus parser log entry \"Spacing\" of type \"float\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364147,7 +364242,7 @@
"name": "x_octopus_parserlog_SPARSKITAbsTolerance",
"description": "Octopus parser log entry \"SPARSKITAbsTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364162,7 +364257,7 @@
"name": "x_octopus_parserlog_SPARSKITIterOut",
"description": "Octopus parser log entry \"SPARSKITIterOut\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364177,7 +364272,7 @@
"name": "x_octopus_parserlog_SPARSKITKrylovSubspaceSize",
"description": "Octopus parser log entry \"SPARSKITKrylovSubspaceSize\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364192,7 +364287,7 @@
"name": "x_octopus_parserlog_SPARSKITMaxIter",
"description": "Octopus parser log entry \"SPARSKITMaxIter\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364207,7 +364302,7 @@
"name": "x_octopus_parserlog_SPARSKITRelTolerance",
"description": "Octopus parser log entry \"SPARSKITRelTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364222,7 +364317,7 @@
"name": "x_octopus_parserlog_SPARSKITSolver",
"description": "Octopus parser log entry \"SPARSKITSolver\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364237,7 +364332,7 @@
"name": "x_octopus_parserlog_SPARSKITVerboseSolver",
"description": "Octopus parser log entry \"SPARSKITVerboseSolver\" of type \"logical\" in section\n\"Math::SPARSKIT\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364252,7 +364347,7 @@
"name": "x_octopus_parserlog_SpeciesProjectorSphereThreshold",
"description": "Octopus parser log entry \"SpeciesProjectorSphereThreshold\" of type \"float\" in\nsection \"System::Species\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364267,7 +364362,7 @@
"name": "x_octopus_parserlog_SpeciesTimeDependent",
"description": "Octopus parser log entry \"SpeciesTimeDependent\" of type \"logical\" in section\n\"System::Species\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364282,7 +364377,7 @@
"name": "x_octopus_parserlog_Species",
"description": "Octopus parser log entry \"Species\" of type \"block\" in section \"System::Species\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364297,7 +364392,7 @@
"name": "x_octopus_parserlog_SpectrumMethod",
"description": "Octopus parser log entry \"SpectrumMethod\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364312,7 +364407,7 @@
"name": "x_octopus_parserlog_SpectrumSignalNoise",
"description": "Octopus parser log entry \"SpectrumSignalNoise\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364327,7 +364422,7 @@
"name": "x_octopus_parserlog_SpinComponents",
"description": "Octopus parser log entry \"SpinComponents\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364342,7 +364437,7 @@
"name": "x_octopus_parserlog_Splines",
"description": "Octopus parser log entry \"Splines\" of type \"integer\" in section \"Execution\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364357,7 +364452,7 @@
"name": "x_octopus_parserlog_StatesBlockSize",
"description": "Octopus parser log entry \"StatesBlockSize\" of type \"integer\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364372,7 +364467,7 @@
"name": "x_octopus_parserlog_StatesCLDeviceMemory",
"description": "Octopus parser log entry \"StatesCLDeviceMemory\" of type \"float\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364387,7 +364482,7 @@
"name": "x_octopus_parserlog_StatesOrthogonalization",
"description": "Octopus parser log entry \"StatesOrthogonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364402,7 +364497,7 @@
"name": "x_octopus_parserlog_StatesPack",
"description": "Octopus parser log entry \"StatesPack\" of type \"logical\" in section\n\"Execution::Optimization\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364417,7 +364512,7 @@
"name": "x_octopus_parserlog_StaticElectricField",
"description": "Octopus parser log entry \"StaticElectricField\" of type \"block\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364432,7 +364527,7 @@
"name": "x_octopus_parserlog_StaticMagneticField2DGauge",
"description": "Octopus parser log entry \"StaticMagneticField2DGauge\" of type \"integer\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364447,7 +364542,7 @@
"name": "x_octopus_parserlog_StaticMagneticField",
"description": "Octopus parser log entry \"StaticMagneticField\" of type \"block\" in section\n\"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364462,7 +364557,7 @@
"name": "x_octopus_parserlog_stderr",
"description": "Octopus parser log entry \"stderr\" of type \"string\" in section \"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364477,7 +364572,7 @@
"name": "x_octopus_parserlog_stdout",
"description": "Octopus parser log entry \"stdout\" of type \"string\" in section \"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364492,7 +364587,7 @@
"name": "x_octopus_parserlog_SubspaceDiagonalization",
"description": "Octopus parser log entry \"SubspaceDiagonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364507,7 +364602,7 @@
"name": "x_octopus_parserlog_SubSystemCoordinates",
"description": "Octopus parser log entry \"SubSystemCoordinates\" of type \"block\" in section\n\"System::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364522,7 +364617,7 @@
"name": "x_octopus_parserlog_SubSystems",
"description": "Octopus parser log entry \"SubSystems\" of type \"block\" in section\n\"System::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364537,7 +364632,7 @@
"name": "x_octopus_parserlog_SymmetriesCompute",
"description": "Octopus parser log entry \"SymmetriesCompute\" of type \"logical\" in section\n\"Execution::Symmetries\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364552,7 +364647,7 @@
"name": "x_octopus_parserlog_SymmetrizeDensity",
"description": "Octopus parser log entry \"SymmetrizeDensity\" of type \"logical\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364567,7 +364662,7 @@
"name": "x_octopus_parserlog_SymmetrizeDynamicalMatrix",
"description": "Octopus parser log entry \"SymmetrizeDynamicalMatrix\" of type \"logical\" in section\n\"Linear Response::Vibrational Modes\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364582,7 +364677,7 @@
"name": "x_octopus_parserlog_SymmetryBreakDir",
"description": "Octopus parser log entry \"SymmetryBreakDir\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364597,7 +364692,7 @@
"name": "x_octopus_parserlog_TDDeltaKickTime",
"description": "Octopus parser log entry \"TDDeltaKickTime\" of type \"float\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364612,7 +364707,7 @@
"name": "x_octopus_parserlog_TDDeltaStrengthMode",
"description": "Octopus parser log entry \"TDDeltaStrengthMode\" of type \"integer\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364627,7 +364722,7 @@
"name": "x_octopus_parserlog_TDDeltaStrength",
"description": "Octopus parser log entry \"TDDeltaStrength\" of type \"float\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364642,7 +364737,7 @@
"name": "x_octopus_parserlog_TDDeltaUserDefined",
"description": "Octopus parser log entry \"TDDeltaUserDefined\" of type \"string\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364657,7 +364752,7 @@
"name": "x_octopus_parserlog_TDDynamics",
"description": "Octopus parser log entry \"TDDynamics\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364672,7 +364767,7 @@
"name": "x_octopus_parserlog_TDEnergyUpdateIter",
"description": "Octopus parser log entry \"TDEnergyUpdateIter\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364687,7 +364782,7 @@
"name": "x_octopus_parserlog_TDExcitedStatesToProject",
"description": "Octopus parser log entry \"TDExcitedStatesToProject\" of type \"block\" in section\n\"Time-Dependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364702,7 +364797,7 @@
"name": "x_octopus_parserlog_TDExponentialMethod",
"description": "Octopus parser log entry \"TDExponentialMethod\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364717,7 +364812,7 @@
"name": "x_octopus_parserlog_TDExpOrder",
"description": "Octopus parser log entry \"TDExpOrder\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364732,7 +364827,7 @@
"name": "x_octopus_parserlog_TDExternalFields",
"description": "Octopus parser log entry \"TDExternalFields\" of type \"block\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364747,7 +364842,7 @@
"name": "x_octopus_parserlog_TDFloquetDimension",
"description": "Octopus parser log entry \"TDFloquetDimension\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364762,7 +364857,7 @@
"name": "x_octopus_parserlog_TDFloquetFrequency",
"description": "Octopus parser log entry \"TDFloquetFrequency\" of type \"float\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364777,7 +364872,7 @@
"name": "x_octopus_parserlog_TDFloquetSample",
"description": "Octopus parser log entry \"TDFloquetSample\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364792,7 +364887,7 @@
"name": "x_octopus_parserlog_TDFreezeHXC",
"description": "Octopus parser log entry \"TDFreezeHXC\" of type \"logical\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364807,7 +364902,7 @@
"name": "x_octopus_parserlog_TDFreezeOrbitals",
"description": "Octopus parser log entry \"TDFreezeOrbitals\" of type \"integer\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364822,7 +364917,7 @@
"name": "x_octopus_parserlog_TDFunctions",
"description": "Octopus parser log entry \"TDFunctions\" of type \"block\" in section \"Time-Dependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364837,7 +364932,7 @@
"name": "x_octopus_parserlog_TDGlobalForce",
"description": "Octopus parser log entry \"TDGlobalForce\" of type \"string\" in section \"Time-\nDependent\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364852,7 +364947,7 @@
"name": "x_octopus_parserlog_TDIonicTimeScale",
"description": "Octopus parser log entry \"TDIonicTimeScale\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364867,7 +364962,7 @@
"name": "x_octopus_parserlog_TDKickFunction",
"description": "Octopus parser log entry \"TDKickFunction\" of type \"block\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364882,7 +364977,7 @@
"name": "x_octopus_parserlog_TDLanczosTol",
"description": "Octopus parser log entry \"TDLanczosTol\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -364897,7 +364992,7 @@
"name": "x_octopus_parserlog_TDMaxSteps",
"description": "Octopus parser log entry \"TDMaxSteps\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364912,7 +365007,7 @@
"name": "x_octopus_parserlog_TDMomentumTransfer",
"description": "Octopus parser log entry \"TDMomentumTransfer\" of type \"block\" in section \"Time-\nDependent::Response\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364927,7 +365022,7 @@
"name": "x_octopus_parserlog_TDMultipoleLmax",
"description": "Octopus parser log entry \"TDMultipoleLmax\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364942,7 +365037,7 @@
"name": "x_octopus_parserlog_TDOutput",
"description": "Octopus parser log entry \"TDOutput\" of type \"flag\" in section \"Time-Dependent::TD\nOutput\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364957,7 +365052,7 @@
"name": "x_octopus_parserlog_TDPolarizationDirection",
"description": "Octopus parser log entry \"TDPolarizationDirection\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364972,7 +365067,7 @@
"name": "x_octopus_parserlog_TDPolarizationEquivAxes",
"description": "Octopus parser log entry \"TDPolarizationEquivAxes\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -364987,7 +365082,7 @@
"name": "x_octopus_parserlog_TDPolarizationWprime",
"description": "Octopus parser log entry \"TDPolarizationWprime\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365002,7 +365097,7 @@
"name": "x_octopus_parserlog_TDPolarization",
"description": "Octopus parser log entry \"TDPolarization\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365017,7 +365112,7 @@
"name": "x_octopus_parserlog_TDProjStateStart",
"description": "Octopus parser log entry \"TDProjStateStart\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365032,7 +365127,7 @@
"name": "x_octopus_parserlog_TDPropagationTime",
"description": "Octopus parser log entry \"TDPropagationTime\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365047,7 +365142,7 @@
"name": "x_octopus_parserlog_TDPropagator",
"description": "Octopus parser log entry \"TDPropagator\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365062,7 +365157,7 @@
"name": "x_octopus_parserlog_TDSCFThreshold",
"description": "Octopus parser log entry \"TDSCFThreshold\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365077,7 +365172,7 @@
"name": "x_octopus_parserlog_TDStepsWithSelfConsistency",
"description": "Octopus parser log entry \"TDStepsWithSelfConsistency\" of type \"integer\" in section\n\"Time-Dependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365092,7 +365187,7 @@
"name": "x_octopus_parserlog_TDTimeStep",
"description": "Octopus parser log entry \"TDTimeStep\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365107,7 +365202,7 @@
"name": "x_octopus_parserlog_TemperatureFunction",
"description": "Octopus parser log entry \"TemperatureFunction\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365122,7 +365217,7 @@
"name": "x_octopus_parserlog_TestMaxBlockSize",
"description": "Octopus parser log entry \"TestMaxBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365137,7 +365232,7 @@
"name": "x_octopus_parserlog_TestMinBlockSize",
"description": "Octopus parser log entry \"TestMinBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365152,7 +365247,7 @@
"name": "x_octopus_parserlog_TestMode",
"description": "Octopus parser log entry \"TestMode\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365167,7 +365262,7 @@
"name": "x_octopus_parserlog_TestRepetitions",
"description": "Octopus parser log entry \"TestRepetitions\" of type \"integer\" in section\n\"Utilities::oct-test\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365182,7 +365277,7 @@
"name": "x_octopus_parserlog_TestType",
"description": "Octopus parser log entry \"TestType\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365197,7 +365292,7 @@
"name": "x_octopus_parserlog_TheoryLevel",
"description": "Octopus parser log entry \"TheoryLevel\" of type \"integer\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365212,7 +365307,7 @@
"name": "x_octopus_parserlog_ThermostatMass",
"description": "Octopus parser log entry \"ThermostatMass\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365227,7 +365322,7 @@
"name": "x_octopus_parserlog_Thermostat",
"description": "Octopus parser log entry \"Thermostat\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365242,7 +365337,7 @@
"name": "x_octopus_parserlog_TimeZero",
"description": "Octopus parser log entry \"TimeZero\" of type \"logical\" in section \"Hamiltonian\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365257,7 +365352,7 @@
"name": "x_octopus_parserlog_TnaddFactor",
"description": "Octopus parser log entry \"TnaddFactor\" of type \"float\" in section\n\"Hamiltonian::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365272,7 +365367,7 @@
"name": "x_octopus_parserlog_TnaddFunctional",
"description": "Octopus parser log entry \"TnaddFunctional\" of type \"integer\" in section\n\"Hamiltonian::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365287,7 +365382,7 @@
"name": "x_octopus_parserlog_TnaddPolarized",
"description": "Octopus parser log entry \"TnaddPolarized\" of type \"logical\" in section\n\"Hamiltonian::Subsystems\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365302,7 +365397,7 @@
"name": "x_octopus_parserlog_TotalStates",
"description": "Octopus parser log entry \"TotalStates\" of type \"integer\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365317,7 +365412,7 @@
"name": "x_octopus_parserlog_TransformStates",
"description": "Octopus parser log entry \"TransformStates\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365332,7 +365427,7 @@
"name": "x_octopus_parserlog_UnitsInput",
"description": "Octopus parser log entry \"UnitsInput\" of type \"integer\" in section\n\"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365347,7 +365442,7 @@
"name": "x_octopus_parserlog_UnitsOutput",
"description": "Octopus parser log entry \"UnitsOutput\" of type \"integer\" in section\n\"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365362,7 +365457,7 @@
"name": "x_octopus_parserlog_UnitsXYZFiles",
"description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section\n\"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365377,7 +365472,7 @@
"name": "x_octopus_parserlog_Units",
"description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365392,7 +365487,7 @@
"name": "x_octopus_parserlog_UnoccShowOccStates",
"description": "Octopus parser log entry \"UnoccShowOccStates\" of type \"logical\" in section\n\"Calculation Modes::Unoccupied States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365407,7 +365502,7 @@
"name": "x_octopus_parserlog_UseFineMesh",
"description": "Octopus parser log entry \"UseFineMesh\" of type \"logical\" in section \"Mesh\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365422,7 +365517,7 @@
"name": "x_octopus_parserlog_UserDefinedStates",
"description": "Octopus parser log entry \"UserDefinedStates\" of type \"block\" in section \"States\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365437,7 +365532,7 @@
"name": "x_octopus_parserlog_VDWCorrection",
"description": "Octopus parser log entry \"VDWCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365452,7 +365547,7 @@
"name": "x_octopus_parserlog_vdWNPoints",
"description": "Octopus parser log entry \"vdWNPoints\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365467,7 +365562,7 @@
"name": "x_octopus_parserlog_VDWSelfConsistent",
"description": "Octopus parser log entry \"VDWSelfConsistent\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365482,7 +365577,7 @@
"name": "x_octopus_parserlog_Velocities",
"description": "Octopus parser log entry \"Velocities\" of type \"block\" in section\n\"System::Velocities\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365497,7 +365592,7 @@
"name": "x_octopus_parserlog_VibrationalSpectrumTimeStepFactor",
"description": "Octopus parser log entry \"VibrationalSpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-vibrational_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365512,7 +365607,7 @@
"name": "x_octopus_parserlog_VibrationalSpectrumTime",
"description": "Octopus parser log entry \"VibrationalSpectrumTime\" of type \"integer\" in section\n\"Utilities::oct-vibrational_spectrum\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365527,7 +365622,7 @@
"name": "x_octopus_parserlog_WatterstromODESolverNSteps",
"description": "Octopus parser log entry \"WatterstromODESolverNSteps\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365542,7 +365637,7 @@
"name": "x_octopus_parserlog_WatterstromODESolver",
"description": "Octopus parser log entry \"WatterstromODESolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365557,7 +365652,7 @@
"name": "x_octopus_parserlog_WorkDir",
"description": "Octopus parser log entry \"WorkDir\" of type \"string\" in section \"Execution::IO\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365572,7 +365667,7 @@
"name": "x_octopus_parserlog_Xalpha",
"description": "Octopus parser log entry \"Xalpha\" of type \"float\" in section \"Hamiltonian::XC\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365587,7 +365682,7 @@
"name": "x_octopus_parserlog_XCDensityCorrectionCutoff",
"description": "Octopus parser log entry \"XCDensityCorrectionCutoff\" of type \"float\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -365602,7 +365697,7 @@
"name": "x_octopus_parserlog_XCDensityCorrectionMinimum",
"description": "Octopus parser log entry \"XCDensityCorrectionMinimum\" of type \"logical\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/1"
+ "/packages/48/category_definitions/1"
],
"type": {
"type_kind": "python",
@@ -365617,7 +365712,7 @@
"name": "x_octopus_parserlog_XCDensityCorrectionNormalize",
"description": "Octopus parser log entry \"XCDensityCorrectionNormalize\" of type \"logical\" in\nsection \"Hamiltonian::XC::DensityCorrection\"",
"categories": [
- "/packages/47/category_definitions/1"
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- "base_sections": [
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- "description": "Reference to calculation result. In the case of serial workflows, this corresponds\nto the final step in the simulation. For the parallel case, it refers to the original system.",
- "categories": [
- "/packages/58/category_definitions/0"
- ],
+ "name": "use_instruments",
+ "description": "Do you have instruments connected to the computer? True for measurement setups and false for office computers.",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/34"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "SimulationWorkflow",
- "base_sections": [
- "/packages/61/section_definitions/3"
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "method",
- "sub_section": "/packages/59/section_definitions/0"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "results",
- "sub_section": "/packages/59/section_definitions/1"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "Decomposition",
- "description": "Section containing information about the system to which an unstable compound will decompose to.",
- "quantities": [
+ "m_parent_sub_section": "quantities",
+ "name": "system_model",
+ "description": "What is the Model number of your used Hall Measurement system? 0=[75XX-LVWR(-HS)] 1=[75XX-LVWR-SWT(-HS), 77XX-LVWR] 2=[75XX-HVWR(-HS), 77XX-HVWR] 3=[76XX] 4=[95XX-LVWR(-HS)] 5=[95XX-LVWR-SWT(-HS), 97XX-LVWR] 6=[95XX-HVWR(-HS), 97XX-HVWR] 7=[77XXA] 8=[97XXA]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "fraction",
- "description": "Amount of the resulting system.",
+ "name": "wiring",
+ "description": "What is the wiring setup,either 0=[van der Pauw] or 1=[Hall Bar]?",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "system_ref",
- "description": "Reference to the resulting system.",
+ "name": "reconfirm_ammeter_removal",
+ "description": "Is the safety question on for Amperemeter removal above 2mA?",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/1/section_definitions/6"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "formula",
- "description": "Chemical formula of the resulting system.",
+ "name": "electrometer",
+ "description": "If there is a control electrometer installed, which one is it? 0=[Keithley 6512] 1=[Keithley 6514]",
"type": {
"type_kind": "python",
"type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "Stability",
- "description": "Section containing information regarding the stability of the system.",
- "quantities": [
+ }
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "n_references",
- "description": "Number of reference systems.",
+ "name": "control_electrometer",
+ "description": "Is a control electrometer installed in the setup?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "numberofsamples",
+ "description": "How many samples are measured at the same time? Only applicable for certain Systems. Options: 1, 2 or 4",
"type": {
"type_kind": "python",
"type_data": "int"
- },
- "shape": []
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "systems_ref",
- "description": "References to the reference systems.",
+ "name": "voltmeter",
+ "description": "Which voltmeter is used in your setup? 0=[Keithley 2000] 1=[Keithley 2182] 2=[Keithley 182]",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/1/section_definitions/6"
- },
- "shape": [
- "n_references"
- ]
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "formation_energy",
- "description": "Calculated value of the formation energy of the compound.",
+ "name": "currentmeter",
+ "description": "Which amperemeter is used in your setup? 0=[Keithley 6485] 1=[Keithley 485/6/7]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "delta_formation_energy",
- "description": "Energy with respect to the convex hull.",
+ "name": "current_source",
+ "description": "Which current source is used in your setup? 0=[Keithley 220] 1=[Keithley 6220]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "is_stable",
- "description": "Indicates if a compound is stable.",
+ "name": "ac_hall",
+ "description": "Does your setup use AC Hall measurements.",
"type": {
"type_kind": "python",
"type_data": "bool"
- },
- "shape": []
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "ac_hall_type",
+ "description": "If your setup uses AC Hall measurements, does it use 0=[AC Current only] or 1=[AC Field and Current]?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "contact_blasting",
+ "description": "Is the contact blasting option turned on? Only for Keithley 2400 at IEEE address 24.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley7001",
+ "description": "Representation of an instrument",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "decomposition",
- "sub_section": "/packages/59/section_definitions/3",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "resting_state",
+ "description": "Are all relays in the switch matrix 0=[closed (defalut)] or 1=[open] in resting state?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "name": "ThermodynamicsResults",
- "base_sections": [
- "/packages/59/section_definitions/1"
- ],
+ "name": "Keithley6485",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "n_values",
- "description": "Number of thermodynamics property evaluations.",
+ "name": "reading_rate",
+ "description": "What is the reading rate of the current meter? 0=[Slow (default)] 1=[Medium] 2=[Fast]",
"type": {
"type_kind": "python",
- "type_data": "int"
- },
- "shape": []
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "temperature",
- "description": "Specifies the temperatures at which properties such as the Helmholtz free energy\nare calculated.",
+ "name": "median_filter",
+ "description": "Is a median filter turned on? False=[off (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "kelvin"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "pressure",
- "description": "Array containing the values of the pressure (one third of the trace of the stress\ntensor) corresponding to each property evaluation.",
+ "name": "median_filter_rank",
+ "description": "If the median filter is turned on, what is its rank? Value must be between 1 and 5.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "pascal"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "helmholtz_free_energy",
- "description": "Helmholtz free energy per unit cell at constant volume.",
+ "name": "digital_filter",
+ "description": "Is a digitial filter turned on? False=[off (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "heat_capacity_c_p",
- "description": "Heat capacity per cell unit at constant pressure.",
+ "name": "digital_filter_type",
+ "description": "If the digital filter is turned on, what is its mode? 0=[Repeat] 1=[Moving]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin"
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "heat_capacity_c_v",
- "description": "Heat capacity per cell unit at constant volume.",
+ "name": "digital_filter_count",
+ "description": "If the digital filter is turned on, what is its count? Value must be between 1 and 100.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "heat_capacity_c_v_specific",
- "description": "Specific heat capacity at constant volume.",
+ "name": "advanced_filter",
+ "description": "If the digital filter is turned on, do you use and advanced filter? False=[off (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin / kilogram",
- "cached": true,
- "virtual": true
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "vibrational_free_energy_at_constant_volume",
- "description": "Holds the vibrational free energy per cell unit at constant volume.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "vibrational_free_energy_at_constant_volume_specific",
- "description": "Stores the specific vibrational free energy at constant volume.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kilogram",
- "cached": true,
- "virtual": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "vibrational_free_energy",
- "description": "Calculated value of the vibrational free energy, F_vib.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "vibrational_internal_energy",
- "description": "Calculated value of the vibrational internal energy, U_vib.",
+ "name": "noise_window",
+ "description": "What is the cut off noise window in % of the full scale for the advanced filter? Value must be between 0 and 105.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- },
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley220",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "vibrational_entropy",
- "description": "Calculated value of the vibrational entropy, S.",
+ "name": "compliance_voltage",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin"
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley2000",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "gibbs_free_energy",
- "description": "Calculated value of the Gibbs free energy, G.",
+ "name": "reading_rate",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "entropy",
- "description": "Calculated value of the entropy.",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "enthalpy",
- "description": "Calculated value of enthalpy.",
+ "name": "digital_filter_type",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "internal_energy",
- "description": "Calculated value of the internal energy, U.",
+ "name": "digital_filter_count",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "stability",
- "sub_section": "/packages/59/section_definitions/4",
- "repeats": false
+ "type_kind": "python",
+ "type_data": "int"
+ }
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "SinglePointResults",
- "base_sections": [
- "/packages/59/section_definitions/1"
- ],
+ "name": "Keithley2182",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "n_scf_steps",
- "description": "Number of self-consistent steps in the calculation.",
+ "name": "line_synchronization",
+ "description": "FILL THE DESCRIPTION",
"type": {
"type_kind": "python",
- "type_data": "int"
- },
- "shape": []
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "final_scf_energy_difference",
- "description": "The difference in the energy between the last two scf steps.",
+ "name": "reading_rate",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "is_converged",
- "description": "Indicates if the convergence criteria were fullfilled.",
+ "name": "analog_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
"type_kind": "python",
"type_data": "bool"
- },
- "shape": []
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "n_data",
- "description": "",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "dos",
- "description": "Reference to the electronic density of states data.",
+ "name": "digital_filter_type",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/17"
- },
- "shape": [
- "n_data"
- ]
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "band_structure",
- "description": "Reference to the electronic band structure data.",
+ "name": "digital_filter_window",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/14"
- },
- "shape": [
- "n_data"
- ]
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "eigenvalues",
- "description": "Reference to the eigenvalues.",
+ "name": "digital_filter_count",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/13"
- },
- "shape": [
- "n_data"
- ]
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley182",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "potential",
- "description": "Reference to the potential data.",
+ "name": "integration_time",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/24"
- },
- "shape": [
- "n_data"
- ]
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "density_charge",
- "description": "Reference to the charge density data.",
+ "name": "analog_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/25"
- },
- "shape": [
- "n_data"
- ]
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "excited_states",
- "description": "Reference to the excited states data.",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/26"
- },
- "shape": [
- "n_data"
- ]
+ "type_kind": "python",
+ "type_data": "int"
+ }
}
]
},
@@ -387144,22 +387115,74 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "SinglePointMethod",
- "base_sections": [
- "/packages/59/section_definitions/0"
- ],
+ "name": "Keithley2700",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "method",
- "description": "Calculation method used.",
+ "name": "line_synchronization",
+ "description": "FILL THE DESCRIPTION",
"type": {
"type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "reading_rate",
+ "description": "FILL THE DESCRIPTION",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "digital_filter_type",
+ "description": "FILL THE DESCRIPTION",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "digital_filter_window",
+ "description": "FILL THE DESCRIPTION",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "digital_filter_count",
+ "description": "FILL THE DESCRIPTION",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ }
}
]
},
@@ -387167,24 +387190,19 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "SinglePoint",
- "base_sections": [
- "/packages/59/section_definitions/2"
- ],
- "sub_sections": [
+ "name": "Keithley2400",
+ "description": "Representation of an instrument",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "method",
- "sub_section": "/packages/59/section_definitions/7"
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "results",
- "sub_section": "/packages/59/section_definitions/6"
+ "m_parent_sub_section": "quantities",
+ "name": "compliance_voltage",
+ "description": "FILL THE DESCRIPTION",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ }
}
]
},
@@ -387192,406 +387210,2868 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "ParallelSimulation",
- "base_sections": [
- "/packages/59/section_definitions/2"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "SerialSimulation",
- "base_sections": [
- "/packages/59/section_definitions/2"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "GeometryOptimizationMethod",
- "base_sections": [
- "/packages/59/section_definitions/0"
- ],
+ "name": "FieldController",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "type",
- "description": "The type of geometry optimization, which denotes what is being optimized.\n\nAllowed values are:\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"static\"` | no optimization |\n\n| `\"atomic\"` | the atomic coordinates alone are updated |\n\n| `\"cell_volume\"` | `\"atomic\"` + cell lattice paramters are updated isotropically |\n\n| `\"cell_shape\"` | `\"cell_volume\"` but without the isotropic constraint: all cell parameters are updated |",
+ "name": "gaussmeter",
+ "description": "Which gaussmeter is used in your setup? 0=[LS450] 1=[LS475] 2=[LS736]",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "static",
- "atomic",
- "cell_shape",
- "cell_volume"
- ]
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "method",
- "description": "The method used for geometry optimization. Some known possible values are:\n`\"steepest_descent\"`, `\"conjugant_gradient\"`, `\"low_memory_broyden_fletcher_goldfarb_shanno\"`.",
+ "name": "use_ls475_built_in_pi_controller",
+ "description": "If you use LS475, do you also use the built-in PI Control? True=[yes (default)]",
"type": {
"type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "convergence_tolerance_energy_difference",
- "description": "The input energy difference tolerance criterion.",
+ "name": "setpoint_ramping",
+ "description": "If you use LS475 with the built-in PI Control, do you use setpoint ramping? False=[no (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "convergence_tolerance_force_maximum",
- "description": "The input maximum net force tolerance criterion.",
+ "name": "ramp_rate",
+ "description": "If you use LS475 with the built-in PI Control and setpoint ramping, what is the ramp rate in gauss/s (default = 500 gauss/s).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "convergence_tolerance_stress_maximum",
- "description": "The input maximum stress tolerance criterion.",
+ "name": "field_p",
+ "description": "What is the loop gain P in the loop control (PID) of the field? (default=1)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [],
- "unit": "pascal"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "convergence_tolerance_displacement_maximum",
- "description": "The input maximum displacement tolerance criterion.",
+ "name": "field_i",
+ "description": "What is the reciprocal loop reset time I in the loop control (PID) of the field? (default=25)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "optimization_steps_maximum",
- "description": "Maximum number of optimization steps.",
+ "name": "field_d",
+ "description": "What is the loop rate time D in the loop control (PID) of the field? (default=0)",
"type": {
- "type_kind": "python",
- "type_data": "int"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "GeometryOptimizationResults",
- "base_sections": [
- "/packages/59/section_definitions/1"
- ],
- "quantities": [
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "optimization_steps",
- "description": "Number of saved optimization steps.",
+ "name": "power_supply",
+ "description": "Which power supply is used in your setup? 0=[642,643, or 662 (Max. 70 Amp)] 1=[665 (Max. 100 Amp)] 2=[648 or 668 (Max. 135 Amp)] 3=[647 (Max. 72 Amp Must be controlled via EXT input terminal)]",
"type": {
"type_kind": "python",
- "type_data": "int"
- },
- "shape": []
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "energies",
- "description": "List of energy_total values gathered from the single configuration\ncalculations that are a part of the optimization trajectory.",
+ "name": "settle_band",
+ "description": "What is the set settle band in gauss [G]? (default=2)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- "optimization_steps"
- ],
- "unit": "joule"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "steps",
- "description": "The step index corresponding to each saved configuration.",
+ "name": "settle_time",
+ "description": "What is the set settle time in seconds [sec]? (default=1)",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- "optimization_steps"
- ]
+ "type_data": "float64"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "final_energy_difference",
- "description": "The difference in the energy_total between the last two steps during\noptimization.",
+ "name": "ls450_display_unit",
+ "description": "Which front panel field display unit do you use on your LS450? 0=[Gauss] 1=[Tesla]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "final_force_maximum",
- "description": "The maximum net force in the last optimization step.",
+ "name": "shutdown_field_at_end_of_measurement",
+ "description": "Do you turn off the field at the end of the measurement? False=[no]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "final_displacement_maximum",
- "description": "The maximum displacement in the last optimization step with respect to previous.",
+ "name": "log_field_data",
+ "description": "Do you log status/debug data to \"fieldcontrollerlog.txt file? (Do not check. This option is for diagnostic purposes only.) False=[no (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "is_converged_geometry",
- "description": "Indicates if the geometry convergence criteria were fulfilled.",
+ "name": "enable_settle_time_out",
+ "description": "Do you enable a time out time for the case that the field does not settle? False=[no (default)]",
"type": {
"type_kind": "python",
"type_data": "bool"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
- "m_parent_sub_section": "section_definitions",
- "name": "GeometryOptimization",
- "base_sections": [
- "/packages/59/section_definitions/10"
- ],
- "sub_sections": [
+ }
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "method",
- "sub_section": "/packages/59/section_definitions/11"
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "settle_time_out",
+ "description": "If you enable a settle time out, what is the time out period in minutes?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "results",
- "sub_section": "/packages/59/section_definitions/12"
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "time_to_setpoint_for_demo",
+ "description": "What is the maximum time to setpoint in minutes?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
+ "m_parent_index": 10,
"m_parent_sub_section": "section_definitions",
- "name": "ThermostatParameters",
- "description": "Section containing the parameters pertaining to the thermostat for a molecular dynamics run.",
+ "name": "TemperatureController",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "thermostat_type",
- "description": "The name of the thermostat used for temperature control. If skipped or an empty string is used, it\nmeans no thermostat was applied.\n\nAllowed values are:\n\n| Thermostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"andersen\"` | H.C. Andersen, [J. Chem. Phys.\n**72**, 2384 (1980)](https://doi.org/10.1063/1.439486) |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"brownian\"` | Brownian Dynamics |\n\n| `\"langevin_goga\"` | N. Goga, A. J. Rzepiela, A. H. de Vries,\nS. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]\n(https://doi.org/10.1021/ct3000876) |\n\n| `\"langevin_schneider\"` | T. Schneider and E. Stoll,\n[Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"velocity_rescaling\"` | G. Bussi, D. Donadio, and M. Parrinello,\n[J. Chem. Phys. **126**, 014101 (2007)](https://doi.org/10.1063/1.2408420) |\n\n| `\"velocity_rescaling_langevin\"` | G. Bussi and M. Parrinello,\n[Phys. Rev. E **75**, 056707 (2007)](https://doi.org/10.1103/PhysRevE.75.056707) |",
+ "name": "sample_sensor_type",
+ "description": "What is the sample sensor type installed on your measuring rod? 0=[Silicon diode] 1=[GaAlAs diode] 2=[Platinum 100/250] 3=[Platinum 100/500] 4=[Platinum 1000] 5=[Rhodium Iron] 6=[Carbon-glass] 7=[Cernox] 8=[RuOx] 9=[Germanium] 10=[Thermocouple]",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "andersen",
- "berendsen",
- "brownian",
- "langevin_goga",
- "langevin_schneider",
- "nose_hoover",
- "velocity_rescaling",
- "velocity_rescaling_langevin"
- ]
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "reference_temperature",
- "description": "The target temperature for the simulation.",
+ "name": "sample_sensor_curve_number",
+ "description": "What is the calibration curve number of your used sensor?",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [],
- "unit": "kelvin"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "coupling_constant",
- "description": "The time constant for temperature coupling. Need to describe what this means for the various\nthermostat options...",
+ "name": "sample_sensor_filter",
+ "description": "Do you use a filter for the sample temperature sensor? True=[yes/on (default)]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "sample_sensor_filter_points",
+ "description": "If you use a filter for the sample temperature sensor, how many sampling points, do you use? Value must be between 2 and 64. (default=10).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [],
- "unit": "second"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "sample_sensor_filter_window",
+ "description": "If you use a filter for the sample temperature sensor, how large is the sampling window in [%]? Enter a value between 1 and 10.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "sample_sensor_room_compensation",
+ "description": "Do you use the sample temperature sensor room compensation? True=[yes (default)]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
+ "m_parent_index": 11,
"m_parent_sub_section": "section_definitions",
- "name": "BarostatParameters",
- "description": "Section containing the parameters pertaining to the barostat for a molecular dynamics run.",
+ "name": "TemperatureDomain",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "barostat_type",
- "description": "The name of the barostat used for temperature control. If skipped or an empty string is used, it\nmeans no barostat was applied.\n\nAllowed values are:\n\n| Barostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"martyna_tuckerman_tobias_klein\"` | G.J. Martyna, M.E. Tuckerman, D.J. Tobias, and M.L. Klein,\n[Mol. Phys. **87**, 1117 (1996)](https://doi.org/10.1080/00268979600100761);\nM.E. Tuckerman, J. Alejandre, R. L\u00f3pez-Rend\u00f3n, A.L. Jochim, and G.J. Martyna,\n[J. Phys. A. **59**, 5629 (2006)](https://doi.org/10.1088/0305-4470/39/19/S18)|\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"parrinello_rahman\"` | M. Parrinello and A. Rahman,\n[J. Appl. Phys. **52**, 7182 (1981)](https://doi.org/10.1063/1.328693);\nS. Nos\u00e9 and M.L. Klein, [Mol. Phys. **50**, 1055 (1983) |\n\n| `\"stochastic_cell_rescaling\"` | M. Bernetti and G. Bussi,\n[J. Chem. Phys. **153**, 114107 (2020)](https://doi.org/10.1063/1.2408420) |",
+ "name": "temperature_low",
+ "description": "The low temperature point of this domain.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "berendsen",
- "martyna_tuckerman_tobias_klein",
- "nose_hoover",
- "parrinello_rahman",
- "stochastic_cell_rescaling"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "coupling_type",
- "description": "Describes the symmetry of pressure coupling. Specifics can be inferred from the `coupling constant`\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `isotropic` | Identical coupling in all directions. |\n\n| `semi_isotropic` | Identical coupling in 2 directions. |\n\n| `anisotropic` | General case. |",
+ "name": "temperature_high",
+ "description": "The high temperature point of this domain.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "isotropic",
- "semi_isotropic",
- "anisotropic"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "reference_pressure",
- "description": "The target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal.",
+ "name": "loop_1_p",
+ "description": "What is the loop gain P in the loop 1 control parameters (PID) of the temperature?",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- 3,
- 3
- ],
- "unit": "pascal"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "coupling_constant",
- "description": "The time constants for pressure coupling, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. 0 values along the off-diagonal\nindicate no-coupling between these directions.",
+ "name": "loop_2_p",
+ "description": "What is the loop gain P in the loop 2 control parameters (PID) of the temperature",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- 3,
- 3
- ],
- "unit": "second"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "compressibility",
- "description": "An estimate of the system's compressibility, used for box rescaling, stored in a 3x3 matrix indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. If None, it may indicate that these values\nare incorporated into the coupling_constant, or simply that the software used uses a fixed value that is not available in\nthe input/output files.",
+ "name": "loop_1_i",
+ "description": "What is the reciprocal loop reset time I in the loop 1 control parameters (PID) of temperature?",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": [
- 3,
- 3
- ],
- "unit": "1 / pascal"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
- "m_parent_sub_section": "section_definitions",
- "name": "MolecularDynamicsMethod",
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "loop_2_i",
+ "description": "What is the reciprocal loop reset time I in the loop 2 control parameters (PID) of temperature?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "loop_1_d",
+ "description": "What is the loop rate time D in the loop 1 control parameters (PID) of the temperature?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "loop_2_d",
+ "description": "What is the loop rate time D in the loop 2 control parameters (PID) of the temperature?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "heater_range",
+ "description": "What is the heater range for this temperature domain? 0=[heater off] 1=[4.9mW] 2=[49mW] 3=[490mW] 4=[4.9W] 5=[49.0W]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "loop_2_heater",
+ "description": "Is the heater for the loop 2 controller turned on? 0=[off] 1=[on]",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "loop_1_setpoint_offset",
+ "description": "What is the setpoint offset of loop controller 1 in Kelvin?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "ramp_rate",
+ "description": "What is the setpoint offset of loop controller 1 in Kelvin?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin / minute"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "settle_wait_time",
+ "description": "What is the wait time after reaching the settle point in minutes?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "minute"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "settle_temperature_drift",
+ "description": "What is the maximum drift of the temperature to settle in Kelvin/minutes?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin / minute"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "settle_temperature_band",
+ "description": "What is the maximum temperature deviation to settle in Kelvin?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "settle_time_out",
+ "description": "Is a time out for settling enabled? True=[yes (default)]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "settle_time_out_period",
+ "description": "If a time out is enabled, what is the the settle time out period in minutes?",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "minute"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "needle_valve_during_ramp",
+ "description": "Needle valve position during temperature ramp.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "quantities",
+ "name": "needle_valve_after_ramp",
+ "description": "Needle valve position after temperature ramp.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "quantities",
+ "name": "sample_space_evacuation_valve_during_ramp",
+ "description": "Is the sample space evacuation valve 0=[open] or 1=[closed] during the temperature ramp?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "quantities",
+ "name": "sample_space_evacuation_valve_after_ramp",
+ "description": "Is the sample space evacuation valve 0=[open] or 1=[closed] after the temperature ramp?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Instrument",
+ "description": "Representation of an instrument",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "hms_software_version",
+ "description": "HMS software version",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "working_directory",
+ "description": "Working Directory",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "use_instruments",
+ "description": "Do you have instruments connected to the computer? True for measurement setups and false for office computers.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "system_model",
+ "description": "What is the Model number of your used Hall Measurement system? 0=[75XX-LVWR(-HS)] 1=[75XX-LVWR-SWT(-HS), 77XX-LVWR] 2=[75XX-HVWR(-HS), 77XX-HVWR] 3=[76XX] 4=[95XX-LVWR(-HS)] 5=[95XX-LVWR-SWT(-HS), 97XX-LVWR] 6=[95XX-HVWR(-HS), 97XX-HVWR] 7=[77XXA] 8=[97XXA]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "wiring",
+ "description": "What is the wiring setup,either 0=[van der Pauw] or 1=[Hall Bar]?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "reconfirm_ammeter_removal",
+ "description": "Is the safety question on for Amperemeter removal above 2mA?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "electrometer",
+ "description": "If there is a control electrometer installed, which one is it? 0=[Keithley 6512] 1=[Keithley 6514]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "control_electrometer",
+ "description": "Is a control electrometer installed in the setup?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "numberofsamples",
+ "description": "How many samples are measured at the same time? Only applicable for certain Systems. Options: 1, 2 or 4",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "voltmeter",
+ "description": "Which voltmeter is used in your setup? 0=[Keithley 2000] 1=[Keithley 2182] 2=[Keithley 182]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "currentmeter",
+ "description": "Which amperemeter is used in your setup? 0=[Keithley 6485] 1=[Keithley 485/6/7]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "current_source",
+ "description": "Which current source is used in your setup? 0=[Keithley 220] 1=[Keithley 6220]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "ac_hall",
+ "description": "Does your setup use AC Hall measurements.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "ac_hall_type",
+ "description": "If your setup uses AC Hall measurements, does it use 0=[AC Current only] or 1=[AC Field and Current]?",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "contact_blasting",
+ "description": "Is the contact blasting option turned on? Only for Keithley 2400 at IEEE address 24.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_182",
+ "sub_section": "/packages/60/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_220",
+ "sub_section": "/packages/60/section_definitions/3"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_2000",
+ "sub_section": "/packages/60/section_definitions/4"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_2182",
+ "sub_section": "/packages/60/section_definitions/5"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_2400",
+ "sub_section": "/packages/60/section_definitions/8"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_2700",
+ "sub_section": "/packages/60/section_definitions/7"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_6485",
+ "sub_section": "/packages/60/section_definitions/2"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "keithley_7001",
+ "sub_section": "/packages/60/section_definitions/1"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "field_controller",
+ "sub_section": "/packages/60/section_definitions/9"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "temperature_controller",
+ "sub_section": "/packages/60/section_definitions/10"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "temperature_domain",
+ "sub_section": "/packages/60/section_definitions/11",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 61,
+ "m_parent_sub_section": "packages",
+ "name": "nomad.datamodel.metainfo.eln.ikz_hall.measurement",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "m_annotations": {
+ "eln": [
+ {
+ "lane_width": "600px"
+ }
+ ],
+ "plot": [
+ {
+ "label": "IV-Curve",
+ "x": "current",
+ "y": [
+ "voltage",
+ "best_fit_values"
+ ],
+ "lines": [
+ {
+ "mode": "markers"
+ }
+ ],
+ "layout": {
+ "yaxis": {
+ "type": "lin"
+ }
+ }
+ }
+ ]
+ },
+ "name": "IVData",
+ "description": "Container for IV-Curve measurement data",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "contact_set",
+ "description": "The contact set being used",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "best_fit_resistance",
+ "description": "The resistance value from the IV-curve best fit.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "ohm"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "best_fit_offset",
+ "description": "The offset of the IV-curve best fit.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "volt"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "correlation",
+ "description": "The best fit correlation.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "best_fit_values",
+ "description": "The discrete values of the best fit.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "*"
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+ "m_parent_sub_section": "quantities",
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+ "description": "The measured voltages.",
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+ "type_data": "float64"
+ },
+ "unit": "nanoampere"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "field_at",
+ "description": "The magnetic field during the measurement.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kilogauss"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "geometry_selection",
+ "description": "The selected measurement geometry.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "measurement_type",
+ "description": "The selected measurement type.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "resistance_range",
+ "description": "The selected resistance range.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "spacing",
+ "description": "The selected spacing.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "start_time",
+ "description": "The start time of the measurement.",
+ "type": {
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._Datetime"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "starting_temperature",
+ "description": "The starting temperature of the measurement.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "temperature_step",
+ "description": "The temperature step of the measurement.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "unit": "kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "time_completed",
+ "description": "The end time of the measurement.",
+ "type": {
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._Datetime"
+ }
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "data",
+ "sub_section": "/packages/61/section_definitions/2",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 62,
+ "m_parent_sub_section": "packages",
+ "name": "nomad.datamodel.metainfo.simulation.workflow",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SimulationWorkflowMethod",
+ "base_sections": [
+ "/packages/58/section_definitions/0"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SimulationWorkflowResults",
+ "base_sections": [
+ "/packages/58/section_definitions/0"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "calculation_result_ref",
+ "description": "Reference to calculation result. In the case of serial workflows, this corresponds\nto the final step in the simulation. For the parallel case, it refers to the original system.",
+ "categories": [
+ "/packages/59/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/34"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SimulationWorkflow",
+ "base_sections": [
+ "/packages/64/section_definitions/3"
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "method",
+ "sub_section": "/packages/62/section_definitions/0"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "results",
+ "sub_section": "/packages/62/section_definitions/1"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Decomposition",
+ "description": "Section containing information about the system to which an unstable compound will decompose to.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "fraction",
+ "description": "Amount of the resulting system.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "system_ref",
+ "description": "Reference to the resulting system.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/1/section_definitions/6"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "formula",
+ "description": "Chemical formula of the resulting system.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Stability",
+ "description": "Section containing information regarding the stability of the system.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "n_references",
+ "description": "Number of reference systems.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "systems_ref",
+ "description": "References to the reference systems.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/1/section_definitions/6"
+ },
+ "shape": [
+ "n_references"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "formation_energy",
+ "description": "Calculated value of the formation energy of the compound.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "delta_formation_energy",
+ "description": "Energy with respect to the convex hull.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "is_stable",
+ "description": "Indicates if a compound is stable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "decomposition",
+ "sub_section": "/packages/62/section_definitions/3",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ThermodynamicsResults",
+ "base_sections": [
+ "/packages/62/section_definitions/1"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "n_values",
+ "description": "Number of thermodynamics property evaluations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "temperature",
+ "description": "Specifies the temperatures at which properties such as the Helmholtz free energy\nare calculated.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "pressure",
+ "description": "Array containing the values of the pressure (one third of the trace of the stress\ntensor) corresponding to each property evaluation.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "pascal"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "helmholtz_free_energy",
+ "description": "Helmholtz free energy per unit cell at constant volume.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "heat_capacity_c_p",
+ "description": "Heat capacity per cell unit at constant pressure.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule / kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "heat_capacity_c_v",
+ "description": "Heat capacity per cell unit at constant volume.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule / kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "heat_capacity_c_v_specific",
+ "description": "Specific heat capacity at constant volume.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule / kelvin / kilogram",
+ "cached": true,
+ "virtual": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "vibrational_free_energy_at_constant_volume",
+ "description": "Holds the vibrational free energy per cell unit at constant volume.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "vibrational_free_energy_at_constant_volume_specific",
+ "description": "Stores the specific vibrational free energy at constant volume.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule / kilogram",
+ "cached": true,
+ "virtual": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "vibrational_free_energy",
+ "description": "Calculated value of the vibrational free energy, F_vib.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "vibrational_internal_energy",
+ "description": "Calculated value of the vibrational internal energy, U_vib.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "vibrational_entropy",
+ "description": "Calculated value of the vibrational entropy, S.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule / kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "gibbs_free_energy",
+ "description": "Calculated value of the Gibbs free energy, G.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "entropy",
+ "description": "Calculated value of the entropy.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule / kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "enthalpy",
+ "description": "Calculated value of enthalpy.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "internal_energy",
+ "description": "Calculated value of the internal energy, U.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_values"
+ ],
+ "unit": "joule"
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "stability",
+ "sub_section": "/packages/62/section_definitions/4",
+ "repeats": false
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SinglePointResults",
+ "base_sections": [
+ "/packages/62/section_definitions/1"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "n_scf_steps",
+ "description": "Number of self-consistent steps in the calculation.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "final_scf_energy_difference",
+ "description": "The difference in the energy between the last two scf steps.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "is_converged",
+ "description": "Indicates if the convergence criteria were fullfilled.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "n_data",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "dos",
+ "description": "Reference to the electronic density of states data.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/17"
+ },
+ "shape": [
+ "n_data"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "band_structure",
+ "description": "Reference to the electronic band structure data.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/14"
+ },
+ "shape": [
+ "n_data"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "eigenvalues",
+ "description": "Reference to the eigenvalues.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/13"
+ },
+ "shape": [
+ "n_data"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "potential",
+ "description": "Reference to the potential data.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/24"
+ },
+ "shape": [
+ "n_data"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "density_charge",
+ "description": "Reference to the charge density data.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/25"
+ },
+ "shape": [
+ "n_data"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "excited_states",
+ "description": "Reference to the excited states data.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/2/section_definitions/26"
+ },
+ "shape": [
+ "n_data"
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SinglePointMethod",
+ "base_sections": [
+ "/packages/62/section_definitions/0"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "method",
+ "description": "Calculation method used.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SinglePoint",
+ "base_sections": [
+ "/packages/62/section_definitions/2"
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "method",
+ "sub_section": "/packages/62/section_definitions/7"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "results",
+ "sub_section": "/packages/62/section_definitions/6"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ParallelSimulation",
+ "base_sections": [
+ "/packages/62/section_definitions/2"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "section_definitions",
+ "name": "SerialSimulation",
+ "base_sections": [
+ "/packages/62/section_definitions/2"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GeometryOptimizationMethod",
+ "base_sections": [
+ "/packages/62/section_definitions/0"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "type",
+ "description": "The type of geometry optimization, which denotes what is being optimized.\n\nAllowed values are:\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"static\"` | no optimization |\n\n| `\"atomic\"` | the atomic coordinates alone are updated |\n\n| `\"cell_volume\"` | `\"atomic\"` + cell lattice paramters are updated isotropically |\n\n| `\"cell_shape\"` | `\"cell_volume\"` but without the isotropic constraint: all cell parameters are updated |",
+ "type": {
+ "type_kind": "Enum",
+ "type_data": [
+ "static",
+ "atomic",
+ "cell_shape",
+ "cell_volume"
+ ]
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "method",
+ "description": "The method used for geometry optimization. Some known possible values are:\n`\"steepest_descent\"`, `\"conjugant_gradient\"`, `\"low_memory_broyden_fletcher_goldfarb_shanno\"`.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "convergence_tolerance_energy_difference",
+ "description": "The input energy difference tolerance criterion.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "convergence_tolerance_force_maximum",
+ "description": "The input maximum net force tolerance criterion.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "newton"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "convergence_tolerance_stress_maximum",
+ "description": "The input maximum stress tolerance criterion.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "pascal"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "convergence_tolerance_displacement_maximum",
+ "description": "The input maximum displacement tolerance criterion.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "optimization_steps_maximum",
+ "description": "Maximum number of optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GeometryOptimizationResults",
+ "base_sections": [
+ "/packages/62/section_definitions/1"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "optimization_steps",
+ "description": "Number of saved optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "energies",
+ "description": "List of energy_total values gathered from the single configuration\ncalculations that are a part of the optimization trajectory.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "optimization_steps"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "steps",
+ "description": "The step index corresponding to each saved configuration.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": [
+ "optimization_steps"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "final_energy_difference",
+ "description": "The difference in the energy_total between the last two steps during\noptimization.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "final_force_maximum",
+ "description": "The maximum net force in the last optimization step.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "newton"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "final_displacement_maximum",
+ "description": "The maximum displacement in the last optimization step with respect to previous.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "is_converged_geometry",
+ "description": "Indicates if the geometry convergence criteria were fulfilled.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GeometryOptimization",
+ "base_sections": [
+ "/packages/62/section_definitions/10"
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "method",
+ "sub_section": "/packages/62/section_definitions/11"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "results",
+ "sub_section": "/packages/62/section_definitions/12"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ThermostatParameters",
+ "description": "Section containing the parameters pertaining to the thermostat for a molecular dynamics run.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "thermostat_type",
+ "description": "The name of the thermostat used for temperature control. If skipped or an empty string is used, it\nmeans no thermostat was applied.\n\nAllowed values are:\n\n| Thermostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"andersen\"` | H.C. Andersen, [J. Chem. Phys.\n**72**, 2384 (1980)](https://doi.org/10.1063/1.439486) |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"brownian\"` | Brownian Dynamics |\n\n| `\"langevin_goga\"` | N. Goga, A. J. Rzepiela, A. H. de Vries,\nS. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]\n(https://doi.org/10.1021/ct3000876) |\n\n| `\"langevin_schneider\"` | T. Schneider and E. Stoll,\n[Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"velocity_rescaling\"` | G. Bussi, D. Donadio, and M. Parrinello,\n[J. Chem. Phys. **126**, 014101 (2007)](https://doi.org/10.1063/1.2408420) |\n\n| `\"velocity_rescaling_langevin\"` | G. Bussi and M. Parrinello,\n[Phys. Rev. E **75**, 056707 (2007)](https://doi.org/10.1103/PhysRevE.75.056707) |",
+ "type": {
+ "type_kind": "Enum",
+ "type_data": [
+ "andersen",
+ "berendsen",
+ "brownian",
+ "langevin_goga",
+ "langevin_schneider",
+ "nose_hoover",
+ "velocity_rescaling",
+ "velocity_rescaling_langevin"
+ ]
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "reference_temperature",
+ "description": "The target temperature for the simulation.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "kelvin"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "coupling_constant",
+ "description": "The time constant for temperature coupling. Need to describe what this means for the various\nthermostat options...",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "second"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "section_definitions",
+ "name": "BarostatParameters",
+ "description": "Section containing the parameters pertaining to the barostat for a molecular dynamics run.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "barostat_type",
+ "description": "The name of the barostat used for temperature control. If skipped or an empty string is used, it\nmeans no barostat was applied.\n\nAllowed values are:\n\n| Barostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"martyna_tuckerman_tobias_klein\"` | G.J. Martyna, M.E. Tuckerman, D.J. Tobias, and M.L. Klein,\n[Mol. Phys. **87**, 1117 (1996)](https://doi.org/10.1080/00268979600100761);\nM.E. Tuckerman, J. Alejandre, R. L\u00f3pez-Rend\u00f3n, A.L. Jochim, and G.J. Martyna,\n[J. Phys. A. **59**, 5629 (2006)](https://doi.org/10.1088/0305-4470/39/19/S18)|\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"parrinello_rahman\"` | M. Parrinello and A. Rahman,\n[J. Appl. Phys. **52**, 7182 (1981)](https://doi.org/10.1063/1.328693);\nS. Nos\u00e9 and M.L. Klein, [Mol. Phys. **50**, 1055 (1983) |\n\n| `\"stochastic_cell_rescaling\"` | M. Bernetti and G. Bussi,\n[J. Chem. Phys. **153**, 114107 (2020)](https://doi.org/10.1063/1.2408420) |",
+ "type": {
+ "type_kind": "Enum",
+ "type_data": [
+ "berendsen",
+ "martyna_tuckerman_tobias_klein",
+ "nose_hoover",
+ "parrinello_rahman",
+ "stochastic_cell_rescaling"
+ ]
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "coupling_type",
+ "description": "Describes the symmetry of pressure coupling. Specifics can be inferred from the `coupling constant`\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `isotropic` | Identical coupling in all directions. |\n\n| `semi_isotropic` | Identical coupling in 2 directions. |\n\n| `anisotropic` | General case. |",
+ "type": {
+ "type_kind": "Enum",
+ "type_data": [
+ "isotropic",
+ "semi_isotropic",
+ "anisotropic"
+ ]
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "reference_pressure",
+ "description": "The target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3,
+ 3
+ ],
+ "unit": "pascal"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "coupling_constant",
+ "description": "The time constants for pressure coupling, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. 0 values along the off-diagonal\nindicate no-coupling between these directions.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3,
+ 3
+ ],
+ "unit": "second"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "compressibility",
+ "description": "An estimate of the system's compressibility, used for box rescaling, stored in a 3x3 matrix indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. If None, it may indicate that these values\nare incorporated into the coupling_constant, or simply that the software used uses a fixed value that is not available in\nthe input/output files.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3,
+ 3
+ ],
+ "unit": "1 / pascal"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "section_definitions",
+ "name": "MolecularDynamicsMethod",
"base_sections": [
- "/packages/59/section_definitions/0"
+ "/packages/62/section_definitions/0"
],
"quantities": [
{
@@ -387711,7 +390191,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "thermostat_parameters",
- "sub_section": "/packages/59/section_definitions/14",
+ "sub_section": "/packages/62/section_definitions/14",
"repeats": false
},
{
@@ -387719,7 +390199,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "barostat_parameters",
- "sub_section": "/packages/59/section_definitions/15",
+ "sub_section": "/packages/62/section_definitions/15",
"repeats": false
}
]
@@ -387788,7 +390268,7 @@
"name": "RadialDistributionFunctionValues",
"description": "Section containing information regarding the values of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/59/section_definitions/17"
+ "/packages/62/section_definitions/17"
],
"quantities": [
{
@@ -387829,7 +390309,7 @@
"name": "EnsembleProperty",
"description": "Generic section containing information about a calculation of any static observable from a trajectory (i.e., from an ensemble average).",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -387906,7 +390386,7 @@
"name": "RadialDistributionFunction",
"description": "Section containing information about the calculation of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/59/section_definitions/19"
+ "/packages/62/section_definitions/19"
],
"sub_sections": [
{
@@ -387914,7 +390394,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_function_values",
- "sub_section": "/packages/59/section_definitions/18",
+ "sub_section": "/packages/62/section_definitions/18",
"repeats": true
}
]
@@ -387926,7 +390406,7 @@
"name": "TrajectoryProperty",
"description": "Generic section containing information about a calculation of any observable defined and stored at each individual frame of a trajectory.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -388046,7 +390526,7 @@
"name": "RadiusOfGyration",
"description": "Section containing information about the calculation of radius of gyration (Rg).",
"base_sections": [
- "/packages/59/section_definitions/21"
+ "/packages/62/section_definitions/21"
],
"quantities": [
{
@@ -388168,7 +390648,7 @@
"name": "MeanSquaredDisplacementValues",
"description": "Section containing information regarding the values of a mean squared displacements (msds).",
"base_sections": [
- "/packages/59/section_definitions/24"
+ "/packages/62/section_definitions/24"
],
"quantities": [
{
@@ -388222,7 +390702,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "diffusion_constant",
- "sub_section": "/packages/59/section_definitions/23",
+ "sub_section": "/packages/62/section_definitions/23",
"repeats": false
}
]
@@ -388234,7 +390714,7 @@
"name": "CorrelationFunction",
"description": "Generic section containing information about a calculation of any time correlation function from a trajectory.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -388293,7 +390773,7 @@
"name": "MeanSquaredDisplacement",
"description": "Section containing information about a calculation of any mean squared displacements (msds).",
"base_sections": [
- "/packages/59/section_definitions/26"
+ "/packages/62/section_definitions/26"
],
"sub_sections": [
{
@@ -388301,7 +390781,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "mean_squared_displacement_values",
- "sub_section": "/packages/59/section_definitions/25",
+ "sub_section": "/packages/62/section_definitions/25",
"repeats": true
}
]
@@ -388312,7 +390792,7 @@
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamicsResults",
"base_sections": [
- "/packages/59/section_definitions/5"
+ "/packages/62/section_definitions/5"
],
"quantities": [
{
@@ -388360,7 +390840,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_functions",
- "sub_section": "/packages/59/section_definitions/20",
+ "sub_section": "/packages/62/section_definitions/20",
"repeats": true
},
{
@@ -388368,7 +390848,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "radius_of_gyration",
- "sub_section": "/packages/59/section_definitions/22",
+ "sub_section": "/packages/62/section_definitions/22",
"repeats": true
},
{
@@ -388376,7 +390856,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "mean_squared_displacements",
- "sub_section": "/packages/59/section_definitions/27",
+ "sub_section": "/packages/62/section_definitions/27",
"repeats": true
}
]
@@ -388387,7 +390867,7 @@
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamics",
"base_sections": [
- "/packages/59/section_definitions/10"
+ "/packages/62/section_definitions/10"
],
"sub_sections": [
{
@@ -388395,14 +390875,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/59/section_definitions/16"
+ "sub_section": "/packages/62/section_definitions/16"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/59/section_definitions/28"
+ "sub_section": "/packages/62/section_definitions/28"
}
]
},
@@ -388412,7 +390892,7 @@
"m_parent_sub_section": "section_definitions",
"name": "PhononMethod",
"base_sections": [
- "/packages/59/section_definitions/0"
+ "/packages/62/section_definitions/0"
],
"quantities": [
{
@@ -388484,7 +390964,7 @@
"m_parent_sub_section": "section_definitions",
"name": "PhononResults",
"base_sections": [
- "/packages/59/section_definitions/5"
+ "/packages/62/section_definitions/5"
],
"quantities": [
{
@@ -388632,7 +391112,7 @@
"m_parent_sub_section": "section_definitions",
"name": "Phonon",
"base_sections": [
- "/packages/59/section_definitions/9"
+ "/packages/62/section_definitions/9"
],
"sub_sections": [
{
@@ -388640,14 +391120,14 @@
"m_parent_index": 0,
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{
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{
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@@ -389223,7 +391703,7 @@
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{
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}
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},
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+ "/packages/62/section_definitions/0"
]
},
{
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"name": "Thermodynamics",
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"sub_sections": [
{
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},
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- "sub_section": "/packages/59/section_definitions/5"
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}
]
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"m_parent_sub_section": "section_definitions",
"name": "GWResults",
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+ "/packages/62/section_definitions/1"
],
"quantities": [
{
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"m_parent_sub_section": "section_definitions",
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+ "/packages/62/section_definitions/0"
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{
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{
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},
{
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"name": "results",
- "sub_section": "/packages/59/section_definitions/39"
+ "sub_section": "/packages/62/section_definitions/39"
}
]
},
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"m_parent_sub_section": "section_definitions",
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"base_sections": [
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+ "/packages/62/section_definitions/0"
],
"quantities": [
{
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"m_parent_sub_section": "section_definitions",
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"base_sections": [
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+ "/packages/62/section_definitions/1"
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"quantities": [
{
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"name": "eos_fit",
- "sub_section": "/packages/59/section_definitions/43",
+ "sub_section": "/packages/62/section_definitions/43",
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}
]
@@ -389556,7 +392036,7 @@
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"base_sections": [
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+ "/packages/62/section_definitions/9"
],
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{
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},
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- "sub_section": "/packages/59/section_definitions/44"
+ "sub_section": "/packages/62/section_definitions/44"
}
]
}
@@ -389579,7 +392059,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 60,
+ "m_parent_index": 63,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.workflow",
"section_definitions": [
@@ -390326,7 +392806,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "eos_fit",
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+ "sub_section": "/packages/63/section_definitions/6",
"repeats": true
}
]
@@ -390448,15 +392928,15 @@
"name": "GeometryOptimization",
"description": "Section containing the results of a geometry_optimization workflow.",
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- "/packages/32/section_definitions/52",
- "/packages/34/section_definitions/24",
- "/packages/36/section_definitions/23",
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- "/packages/53/section_definitions/5",
- "/packages/17/section_definitions/11",
- "/packages/26/section_definitions/6",
- "/packages/27/section_definitions/4"
+ "/packages/32/section_definitions/3",
+ "/packages/33/section_definitions/52",
+ "/packages/35/section_definitions/24",
+ "/packages/37/section_definitions/23",
+ "/packages/49/section_definitions/61",
+ "/packages/54/section_definitions/5",
+ "/packages/18/section_definitions/11",
+ "/packages/27/section_definitions/6",
+ "/packages/28/section_definitions/4"
],
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{
@@ -390663,7 +393143,7 @@
"name": "Phonon",
"description": "Section containing the results of a phonon workflow.",
"extending_sections": [
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+ "/packages/29/section_definitions/3"
],
"quantities": [
{
@@ -390944,8 +393424,8 @@
"name": "Elastic",
"description": "Section containing the results of an elastic workflow.",
"extending_sections": [
- "/packages/24/section_definitions/10",
- "/packages/28/section_definitions/2"
+ "/packages/25/section_definitions/10",
+ "/packages/29/section_definitions/2"
],
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{
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"m_parent_index": 0,
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"name": "strain_diagrams",
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+ "sub_section": "/packages/63/section_definitions/11",
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}
]
@@ -391518,7 +393998,7 @@
"m_parent_index": 0,
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"name": "decomposition",
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+ "sub_section": "/packages/63/section_definitions/13",
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}
]
@@ -391763,7 +394243,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "stability",
- "sub_section": "/packages/60/section_definitions/14",
+ "sub_section": "/packages/63/section_definitions/14",
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}
]
@@ -392027,7 +394507,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "thermostat_parameters",
- "sub_section": "/packages/60/section_definitions/16",
+ "sub_section": "/packages/63/section_definitions/16",
"repeats": false
},
{
@@ -392035,7 +394515,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "barostat_parameters",
- "sub_section": "/packages/60/section_definitions/17",
+ "sub_section": "/packages/63/section_definitions/17",
"repeats": false
}
]
@@ -392052,7 +394532,7 @@
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"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_functions",
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+ "sub_section": "/packages/63/section_definitions/25",
"repeats": true
},
{
@@ -392060,7 +394540,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/63/section_definitions/30",
"repeats": true
}
]
@@ -392072,15 +394552,15 @@
"name": "MolecularDynamics",
"description": "Section containing results of molecular dynamics workflow.",
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- "/packages/36/section_definitions/24",
- "/packages/45/section_definitions/10",
- "/packages/48/section_definitions/62",
- "/packages/23/section_definitions/5",
- "/packages/24/section_definitions/11",
- "/packages/25/section_definitions/1",
- "/packages/26/section_definitions/5",
- "/packages/27/section_definitions/5"
+ "/packages/33/section_definitions/51",
+ "/packages/37/section_definitions/24",
+ "/packages/46/section_definitions/10",
+ "/packages/49/section_definitions/62",
+ "/packages/24/section_definitions/5",
+ "/packages/25/section_definitions/11",
+ "/packages/26/section_definitions/1",
+ "/packages/27/section_definitions/5",
+ "/packages/28/section_definitions/5"
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{
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"name": "integration_parameters",
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+ "sub_section": "/packages/63/section_definitions/18",
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},
{
@@ -392156,7 +394636,7 @@
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"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/60/section_definitions/19",
+ "sub_section": "/packages/63/section_definitions/19",
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}
]
@@ -392359,7 +394839,7 @@
"name": "RadialDistributionFunctionValues",
"description": "Section containing information regarding the values of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/60/section_definitions/22"
+ "/packages/63/section_definitions/22"
],
"quantities": [
{
@@ -392400,7 +394880,7 @@
"name": "RadialDistributionFunction",
"description": "Section containing information about the calculation of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/60/section_definitions/23"
+ "/packages/63/section_definitions/23"
],
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{
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"m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/60/section_definitions/24",
+ "sub_section": "/packages/63/section_definitions/24",
"repeats": true
}
]
@@ -392583,7 +395063,7 @@
"name": "MeanSquaredDisplacementValues",
"description": "Section containing information regarding the values of a mean squared displacements (msds).",
"base_sections": [
- "/packages/60/section_definitions/26"
+ "/packages/63/section_definitions/26"
],
"quantities": [
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"name": "diffusion_constant",
- "sub_section": "/packages/60/section_definitions/28",
+ "sub_section": "/packages/63/section_definitions/28",
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}
]
@@ -392649,7 +395129,7 @@
"name": "MeanSquaredDisplacement",
"description": "Section containing information about a calculation of any mean squared displacements (msds).",
"base_sections": [
- "/packages/60/section_definitions/27"
+ "/packages/63/section_definitions/27"
],
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{
@@ -392657,7 +395137,7 @@
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"m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/60/section_definitions/29",
+ "sub_section": "/packages/63/section_definitions/29",
"repeats": true
}
]
@@ -392848,7 +395328,7 @@
"description": "Reference to the input workflow.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/60/section_definitions/34"
+ "type_data": "/packages/63/section_definitions/34"
},
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},
@@ -392860,7 +395340,7 @@
"description": "Reference to the output workflow.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/60/section_definitions/34"
+ "type_data": "/packages/63/section_definitions/34"
},
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@@ -392909,8 +395389,8 @@
"name": "Workflow",
"description": "Section containing the results of a workflow.",
"extending_sections": [
- "/packages/34/section_definitions/25",
- "/packages/28/section_definitions/4"
+ "/packages/35/section_definitions/25",
+ "/packages/29/section_definitions/4"
],
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{
@@ -392978,7 +395458,7 @@
"name": "calculation_result_ref",
"description": "Reference to calculation result. In the case of geometry_optimization and\nmolecular dynamics, this corresponds to the final step in the simulation. For the\nrest of the workflow types, it refers to the original system.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -393019,7 +395499,7 @@
"name": "run_ref",
"description": "Links the section workflow to the section run that contains the calculations.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -393046,11 +395526,11 @@
"name": "workflows_ref",
"description": "Links the the current section to other workflow sections. Such a link is necessary\nfor example between an Debye model that uses a the poisson ratio calculated\nfrom an elastic workflow.",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/60/section_definitions/34"
+ "type_data": "/packages/63/section_definitions/34"
},
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"n_references"
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"m_parent_sub_section": "sub_sections",
"name": "task",
- "sub_section": "/packages/60/section_definitions/33",
+ "sub_section": "/packages/63/section_definitions/33",
"repeats": true
},
{
@@ -393072,9 +395552,9 @@
"m_parent_sub_section": "sub_sections",
"name": "single_point",
"categories": [
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+ "/packages/59/category_definitions/0"
],
- "sub_section": "/packages/60/section_definitions/32",
+ "sub_section": "/packages/63/section_definitions/32",
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{
@@ -393083,9 +395563,9 @@
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"name": "gw",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
- "sub_section": "/packages/60/section_definitions/31",
+ "sub_section": "/packages/63/section_definitions/31",
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},
{
@@ -393094,9 +395574,9 @@
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"name": "geometry_optimization",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
- "sub_section": "/packages/60/section_definitions/9",
+ "sub_section": "/packages/63/section_definitions/9",
"repeats": false
},
{
@@ -393105,9 +395585,9 @@
"m_parent_sub_section": "sub_sections",
"name": "phonon",
"categories": [
- "/packages/58/category_definitions/0"
+ "/packages/59/category_definitions/0"
],
- "sub_section": "/packages/60/section_definitions/10",
+ "sub_section": "/packages/63/section_definitions/10",
"repeats": false
},
{
@@ -393115,7 +395595,7 @@
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
"name": "elastic",
- "sub_section": "/packages/60/section_definitions/12",
+ "sub_section": "/packages/63/section_definitions/12",
"repeats": false
},
{
@@ -393123,7 +395603,7 @@
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
"name": "molecular_dynamics",
- "sub_section": "/packages/60/section_definitions/20",
+ "sub_section": "/packages/63/section_definitions/20",
"repeats": false
},
{
@@ -393131,7 +395611,7 @@
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "debye_model",
- "sub_section": "/packages/60/section_definitions/8",
+ "sub_section": "/packages/63/section_definitions/8",
"repeats": false
},
{
@@ -393139,7 +395619,7 @@
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
"name": "equation_of_state",
- "sub_section": "/packages/60/section_definitions/7",
+ "sub_section": "/packages/63/section_definitions/7",
"repeats": false
},
{
@@ -393147,7 +395627,7 @@
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
"name": "nudged_elastic_band",
- "sub_section": "/packages/60/section_definitions/5",
+ "sub_section": "/packages/63/section_definitions/5",
"repeats": false
},
{
@@ -393155,7 +395635,7 @@
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
"name": "convex_hull",
- "sub_section": "/packages/60/section_definitions/4",
+ "sub_section": "/packages/63/section_definitions/4",
"repeats": false
},
{
@@ -393163,7 +395643,7 @@
"m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
"name": "adsorption",
- "sub_section": "/packages/60/section_definitions/3",
+ "sub_section": "/packages/63/section_definitions/3",
"repeats": false
},
{
@@ -393171,7 +395651,7 @@
"m_parent_index": 12,
"m_parent_sub_section": "sub_sections",
"name": "magnetic_ordering",
- "sub_section": "/packages/60/section_definitions/2",
+ "sub_section": "/packages/63/section_definitions/2",
"repeats": false
},
{
@@ -393179,7 +395659,7 @@
"m_parent_index": 13,
"m_parent_sub_section": "sub_sections",
"name": "raman",
- "sub_section": "/packages/60/section_definitions/1",
+ "sub_section": "/packages/63/section_definitions/1",
"repeats": false
},
{
@@ -393187,7 +395667,7 @@
"m_parent_index": 14,
"m_parent_sub_section": "sub_sections",
"name": "interface",
- "sub_section": "/packages/60/section_definitions/0",
+ "sub_section": "/packages/63/section_definitions/0",
"repeats": false
},
{
@@ -393195,7 +395675,7 @@
"m_parent_index": 15,
"m_parent_sub_section": "sub_sections",
"name": "thermodynamics",
- "sub_section": "/packages/60/section_definitions/15",
+ "sub_section": "/packages/63/section_definitions/15",
"repeats": false
}
]
@@ -393204,7 +395684,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 61,
+ "m_parent_index": 64,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.workflow2",
"section_definitions": [
@@ -393215,7 +395695,7 @@
"name": "Link",
"description": "Instances of Link are used to represent either a single input or single output of a Task. Using a separate section for links allows to put\nadditional information (e.g. a name) on an input or output.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -393251,7 +395731,7 @@
"description": "A reference to the section that contains the actual input or output data.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/57/section_definitions/0"
+ "type_data": "/packages/58/section_definitions/0"
}
}
]
@@ -393263,7 +395743,7 @@
"name": "Task",
"description": "Instances of Task are used to represent an activity that happened during workflow execution and that was acting on inputs to produce outputs.",
"base_sections": [
- "/packages/57/section_definitions/0"
+ "/packages/58/section_definitions/0"
],
"quantities": [
{
@@ -393292,7 +395772,7 @@
"m_parent_sub_section": "sub_sections",
"name": "inputs",
"description": "All the links to sections that represent the inputs for this task.",
- "sub_section": "/packages/61/section_definitions/0",
+ "sub_section": "/packages/64/section_definitions/0",
"repeats": true
},
{
@@ -393301,7 +395781,7 @@
"m_parent_sub_section": "sub_sections",
"name": "outputs",
"description": "All the links to sections that represent the outputs for this task.",
- "sub_section": "/packages/61/section_definitions/0",
+ "sub_section": "/packages/64/section_definitions/0",
"repeats": true
}
]
@@ -393322,7 +395802,7 @@
"name": "TaskReference",
"description": "A proxy section that can be used to compose a workflow of tasks that are contained in a different entry or workflow.",
"base_sections": [
- "/packages/61/section_definitions/1"
+ "/packages/64/section_definitions/1"
],
"quantities": [
{
@@ -393340,7 +395820,7 @@
"description": "A reference to the task that this section is a proxy for.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/61/section_definitions/1"
+ "type_data": "/packages/64/section_definitions/1"
}
}
]
@@ -393352,8 +395832,8 @@
"name": "Workflow",
"description": "Instances of Workflow are used to represent a set of Tasks that connect input and output data objects to produce a provenance graph for those data.\n\nWorkflows themselves can be tasks. This allows to build nested workflows where some\nof the workflow tasks are workflows themselves.",
"base_sections": [
- "/packages/61/section_definitions/1",
- "/packages/57/section_definitions/1"
+ "/packages/64/section_definitions/1",
+ "/packages/58/section_definitions/1"
],
"sub_sections": [
{
@@ -393362,7 +395842,7 @@
"m_parent_sub_section": "sub_sections",
"name": "tasks",
"description": "The tasks of this workflow as a repeating sub section. Use TaskReference if tasks cannot be contained.",
- "sub_section": "/packages/61/section_definitions/1",
+ "sub_section": "/packages/64/section_definitions/1",
"repeats": true
}
]
@@ -393371,7 +395851,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 62,
+ "m_parent_index": 65,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.optimade",
"section_definitions": [
@@ -394079,7 +396559,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "species",
- "sub_section": "/packages/62/section_definitions/0",
+ "sub_section": "/packages/65/section_definitions/0",
"repeats": true
}
]
@@ -394088,7 +396568,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 63,
+ "m_parent_index": 66,
"m_parent_sub_section": "packages",
"name": "nomad.metainfo.metainfo",
"section_definitions": [
@@ -394143,7 +396623,7 @@
"description": "All metainfo definitions can be put into one or more `categories`.\nCategories allow to organize the definitions themselves. It is different from\nsections, which organize the data (e.g. quantity values) and not the definitions\nof data (e.g. quantities definitions). See :ref:`metainfo-categories` for more\ndetails.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/63/section_definitions/5"
+ "type_data": "/packages/66/section_definitions/5"
},
"shape": [
"0..*"
@@ -394220,7 +396700,7 @@
"m_parent_sub_section": "sub_sections",
"name": "attributes",
"description": "The attributes that can further qualify property values.",
- "sub_section": "/packages/63/section_definitions/1",
+ "sub_section": "/packages/66/section_definitions/1",
"repeats": true
}
]
@@ -394232,7 +396712,7 @@
"name": "Attribute",
"description": "Attributes can be used to qualify all properties (subsections and quantities) with simple scalar values.",
"base_sections": [
- "/packages/63/section_definitions/0"
+ "/packages/66/section_definitions/0"
],
"constraints": [
"is_primitive"
@@ -394272,7 +396752,7 @@
"name": "Property",
"description": "A common base-class for section properties: subsections and quantities.",
"base_sections": [
- "/packages/63/section_definitions/0"
+ "/packages/66/section_definitions/0"
]
},
{
@@ -394282,7 +396762,7 @@
"name": "Section",
"description": "Instances of the class :class:`Section` are created by writing Python classes that extend :class:`MSection` like this:\n\n.. code-block:: python\n\n class SectionName(BaseSection):\n ''' Section description '''\n m_def = Section(**section_attributes)\n\n quantity_name = Quantity(**quantity_attributes)\n sub_section_name = SubSection(**sub_section_attributes)\n\nWe call such classes *section classes*. They are not the *section definition*, but just\nrepresentation of it in Python syntax. The *section definition* (in instance of :class:`Section`)\nwill be created for each of these classes and stored in the ``m_def`` property. See\n:ref:`metainfo-reflection` for more details.\n\nMost of the attributes for a :class:`Section` instance will be set automatically from\nthe section class:",
"base_sections": [
- "/packages/63/section_definitions/0"
+ "/packages/66/section_definitions/0"
],
"constraints": [
"resolved_base_sections",
@@ -394296,7 +396776,7 @@
"name": "base_sections",
"type": {
"type_kind": "reference",
- "type_data": "/packages/63/section_definitions/3"
+ "type_data": "/packages/66/section_definitions/3"
},
"shape": [
"0..*"
@@ -394310,7 +396790,7 @@
"name": "extending_sections",
"type": {
"type_kind": "reference",
- "type_data": "/packages/63/section_definitions/3"
+ "type_data": "/packages/66/section_definitions/3"
},
"shape": [
"0..*"
@@ -394335,7 +396815,7 @@
"name": "inheriting_sections",
"type": {
"type_kind": "reference",
- "type_data": "/packages/63/section_definitions/3"
+ "type_data": "/packages/66/section_definitions/3"
},
"shape": [
"0..*"
@@ -394512,7 +396992,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "quantities",
- "sub_section": "/packages/63/section_definitions/6",
+ "sub_section": "/packages/66/section_definitions/6",
"repeats": true
},
{
@@ -394520,7 +397000,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "sub_sections",
- "sub_section": "/packages/63/section_definitions/7",
+ "sub_section": "/packages/66/section_definitions/7",
"repeats": true
},
{
@@ -394534,7 +397014,7 @@
"inner_sections",
"sections"
],
- "sub_section": "/packages/63/section_definitions/3",
+ "sub_section": "/packages/66/section_definitions/3",
"repeats": true
}
]
@@ -394546,7 +397026,7 @@
"name": "Package",
"description": "Packages organize metainfo definitions alongside Python modules Each Python module with metainfo Definition (explicitly or implicitly) has a member\n``m_package`` with an instance of this class. Definitions (categories, sections) in\nPython modules are automatically added to the module's :class:`Package`.\nPackages are not nested and rather have the fully qualified Python module name as\nname.\n\nThis allows to inspect all definitions in a Python module and automatically puts\nmodule name and docstring as :class:`Package` name and description.\n\nBesides the regular :class:`Definition` attributes, packages can have the following\nattributes:",
"base_sections": [
- "/packages/63/section_definitions/0"
+ "/packages/66/section_definitions/0"
],
"quantities": [
{
@@ -394585,7 +397065,7 @@
"section_defs",
"sections"
],
- "sub_section": "/packages/63/section_definitions/3",
+ "sub_section": "/packages/66/section_definitions/3",
"repeats": true
},
{
@@ -394597,7 +397077,7 @@
"aliases": [
"category_defs"
],
- "sub_section": "/packages/63/section_definitions/5",
+ "sub_section": "/packages/66/section_definitions/5",
"repeats": true
}
]
@@ -394609,7 +397089,7 @@
"name": "Category",
"description": "Categories allow to organize metainfo definitions (not metainfo data like sections do) Each definition, including categories themselves, can belong to a set of categories.\nCategories therefore form a hierarchy of concepts that definitions can belong to, i.e.\nthey form a `is a` relationship.",
"base_sections": [
- "/packages/63/section_definitions/0"
+ "/packages/66/section_definitions/0"
]
},
{
@@ -394619,7 +397099,7 @@
"name": "Quantity",
"description": "To define quantities, instantiate :class:`Quantity` as a class attribute values in a `section classes`. The name of a quantity is automatically taken from its `section class`\nattribute. You can provide all other attributes to the constructor with keyword arguments\n\nSee :ref:`metainfo-sections` to learn about `section classes`.\nIn Python terms, ``Quantity`` is a descriptor. Descriptors define how to get and\nset attributes in a Python object. This allows us to use sections like regular\nPython objects and quantity like regular Python attributes.\n\nEach quantity must define a basic data type and a shape. The values of a quantity must\nfulfil the given type. The default shape is a single value. Quantities can also have\nphysical units. Units are applied to all values.",
"base_sections": [
- "/packages/63/section_definitions/2"
+ "/packages/66/section_definitions/2"
],
"constraints": [
"dimensions",
@@ -394771,7 +397251,7 @@
"name": "SubSection",
"description": "Like quantities, subsections are defined in a `section class` as attributes of this class. Unlike quantities, each subsection definition becomes a property of\nthe corresponding `section definition` (parent). A subsection definition references\nanother `section definition` as the subsection (child). As a consequence, parent\n`section instances` can contain child `section instances` as subsections.\n\nContrary to the old NOMAD metainfo, we distinguish between subsection the section\nand subsection the property. This allows to use on child `section definition` as\nsubsection of many parent `section definitions`.",
"base_sections": [
- "/packages/63/section_definitions/2"
+ "/packages/66/section_definitions/2"
],
"constraints": [
"has_sub_section"
@@ -394790,7 +397270,7 @@
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/63/section_definitions/3"
+ "type_data": "/packages/66/section_definitions/3"
}
},
{
@@ -394833,7 +397313,7 @@
"m_parent_sub_section": "sub_sections",
"name": "packages",
"description": "Packages in this environment.",
- "sub_section": "/packages/63/section_definitions/4",
+ "sub_section": "/packages/66/section_definitions/4",
"repeats": true
}
]
@@ -394842,7 +397322,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 64,
+ "m_parent_index": 67,
"m_parent_sub_section": "packages",
"name": "workflowparsers.aflow.metainfo.aflow",
"section_definitions": [
@@ -397003,7 +399483,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 65,
+ "m_parent_index": 68,
"m_parent_sub_section": "packages",
"name": "workflowparsers.atomate.metainfo.atomate",
"section_definitions": [
@@ -397274,7 +399754,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_mp_calc_types",
- "sub_section": "/packages/65/section_definitions/0",
+ "sub_section": "/packages/68/section_definitions/0",
"repeats": true
},
{
@@ -397282,7 +399762,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_mp_origins",
- "sub_section": "/packages/65/section_definitions/1",
+ "sub_section": "/packages/68/section_definitions/1",
"repeats": true
}
]
@@ -397562,7 +400042,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_mp_symmetry",
- "sub_section": "/packages/65/section_definitions/4",
+ "sub_section": "/packages/68/section_definitions/4",
"repeats": true
},
{
@@ -397570,7 +400050,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_mp_composition",
- "sub_section": "/packages/65/section_definitions/3",
+ "sub_section": "/packages/68/section_definitions/3",
"repeats": true
},
{
@@ -397578,7 +400058,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "x_mp_composition_reduced",
- "sub_section": "/packages/65/section_definitions/3",
+ "sub_section": "/packages/68/section_definitions/3",
"repeats": true
}
]
@@ -397656,7 +400136,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_mp_hubbards",
- "sub_section": "/packages/65/section_definitions/6",
+ "sub_section": "/packages/68/section_definitions/6",
"repeats": true
}
]
@@ -397689,7 +400169,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 66,
+ "m_parent_index": 69,
"m_parent_sub_section": "packages",
"name": "workflowparsers.elastic.metainfo.elastic",
"section_definitions": [
@@ -397820,7 +400300,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_elastic_section_fitting_parameters",
- "sub_section": "/packages/66/section_definitions/1",
+ "sub_section": "/packages/69/section_definitions/1",
"repeats": true
}
]
@@ -397866,7 +400346,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 67,
+ "m_parent_index": 70,
"m_parent_sub_section": "packages",
"name": "workflowparsers.fhivibes.metainfo.fhi_vibes",
"section_definitions": [
@@ -398027,7 +400507,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_calculator_parameters",
- "sub_section": "/packages/67/section_definitions/0",
+ "sub_section": "/packages/70/section_definitions/0",
"repeats": true
}
]
@@ -398488,7 +400968,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_relaxation_kwargs",
- "sub_section": "/packages/67/section_definitions/4",
+ "sub_section": "/packages/70/section_definitions/4",
"repeats": true
}
]
@@ -398558,7 +401038,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_phonopy_primitive",
- "sub_section": "/packages/67/section_definitions/2",
+ "sub_section": "/packages/70/section_definitions/2",
"repeats": true
}
]
@@ -398653,7 +401133,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_calculator",
- "sub_section": "/packages/67/section_definitions/1",
+ "sub_section": "/packages/70/section_definitions/1",
"repeats": true
},
{
@@ -398661,7 +401141,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_MD",
- "sub_section": "/packages/67/section_definitions/3",
+ "sub_section": "/packages/70/section_definitions/3",
"repeats": true
},
{
@@ -398669,7 +401149,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_relaxation",
- "sub_section": "/packages/67/section_definitions/5",
+ "sub_section": "/packages/70/section_definitions/5",
"repeats": true
},
{
@@ -398677,7 +401157,7 @@
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_phonopy",
- "sub_section": "/packages/67/section_definitions/6",
+ "sub_section": "/packages/70/section_definitions/6",
"repeats": true
},
{
@@ -398685,7 +401165,7 @@
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_atoms",
- "sub_section": "/packages/67/section_definitions/2",
+ "sub_section": "/packages/70/section_definitions/2",
"repeats": true
},
{
@@ -398693,7 +401173,7 @@
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_settings",
- "sub_section": "/packages/67/section_definitions/8",
+ "sub_section": "/packages/70/section_definitions/8",
"repeats": true
},
{
@@ -398701,7 +401181,7 @@
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_metadata_vibes",
- "sub_section": "/packages/67/section_definitions/7",
+ "sub_section": "/packages/70/section_definitions/7",
"repeats": true
}
]
@@ -398922,7 +401402,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_attributes_atoms",
- "sub_section": "/packages/67/section_definitions/2",
+ "sub_section": "/packages/70/section_definitions/2",
"repeats": true
},
{
@@ -398930,7 +401410,7 @@
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_attributes_metadata",
- "sub_section": "/packages/67/section_definitions/9",
+ "sub_section": "/packages/70/section_definitions/9",
"repeats": true
}
]
@@ -398950,7 +401430,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_fhi_vibes_section_attributes",
- "sub_section": "/packages/67/section_definitions/10",
+ "sub_section": "/packages/70/section_definitions/10",
"repeats": true
}
]
@@ -399198,7 +401678,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 68,
+ "m_parent_index": 71,
"m_parent_sub_section": "packages",
"name": "workflowparsers.mofstructures.metainfo.mofstructures",
"section_definitions": [
@@ -399976,7 +402456,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_mof_atoms",
- "sub_section": "/packages/68/section_definitions/0"
+ "sub_section": "/packages/71/section_definitions/0"
}
]
},
@@ -400008,7 +402488,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 69,
+ "m_parent_index": 72,
"m_parent_sub_section": "packages",
"name": "workflowparsers.phonopy.metainfo.phonopy",
"section_definitions": [
@@ -400029,7 +402509,7 @@
"name": "x_phonopy_displacement",
"description": "Amplitude of the atom diplacement for the phonopy supercell",
"categories": [
- "/packages/69/category_definitions/0"
+ "/packages/72/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -400045,7 +402525,7 @@
"name": "x_phonopy_symprec",
"description": "Symmetry threshold for the space group identification of the crystal for which the\nvibrational properties are to be calculated",
"categories": [
- "/packages/69/category_definitions/0"
+ "/packages/72/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -400093,7 +402573,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 70,
+ "m_parent_index": 73,
"m_parent_sub_section": "packages",
"name": "workflowparsers.quantum_espresso_epw.metainfo.quantum_espresso_epw",
"section_definitions": [
@@ -400223,7 +402703,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_epw_irreducible_q_point",
- "sub_section": "/packages/70/section_definitions/0",
+ "sub_section": "/packages/73/section_definitions/0",
"repeats": true
}
]
@@ -400892,7 +403372,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_epw_self_energy",
- "sub_section": "/packages/70/section_definitions/4",
+ "sub_section": "/packages/73/section_definitions/4",
"repeats": true
}
]
@@ -401026,7 +403506,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_epw_timimg",
- "sub_section": "/packages/70/section_definitions/6",
+ "sub_section": "/packages/73/section_definitions/6",
"repeats": true
}
]
@@ -401061,14 +403541,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_epw_self_energy_migdal",
- "sub_section": "/packages/70/section_definitions/5"
+ "sub_section": "/packages/73/section_definitions/5"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_epw_eliashberg_spectral_function_migdal_approximation",
- "sub_section": "/packages/70/section_definitions/7"
+ "sub_section": "/packages/73/section_definitions/7"
}
]
}
@@ -401076,7 +403556,7 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 71,
+ "m_parent_index": 74,
"m_parent_sub_section": "packages",
"name": "workflowparsers.quantum_espresso_phonon.metainfo.quantum_espresso_phonon",
"section_definitions": [
@@ -401347,14 +403827,14 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_phonon_n_parallel_sticks",
- "sub_section": "/packages/71/section_definitions/0"
+ "sub_section": "/packages/74/section_definitions/0"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_phonon_n_parallel_g_vectors",
- "sub_section": "/packages/71/section_definitions/0"
+ "sub_section": "/packages/74/section_definitions/0"
}
]
},
@@ -401590,7 +404070,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_phonon_scf_iteration",
- "sub_section": "/packages/71/section_definitions/3",
+ "sub_section": "/packages/74/section_definitions/3",
"repeats": true
}
]
@@ -401610,7 +404090,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "x_qe_phonon_representation",
- "sub_section": "/packages/71/section_definitions/4"
+ "sub_section": "/packages/74/section_definitions/4"
}
]
},
diff --git a/gui/src/searchQuantities.json b/gui/src/searchQuantities.json
index d0e8651b8e842d2dd2a2aaf2c6ce5b4e658cff3a..4ed696632650c0a4b1131c3007c4f037108eb6ef 100644
--- a/gui/src/searchQuantities.json
+++ b/gui/src/searchQuantities.json
@@ -450,7 +450,7 @@
"description": "A list of user curated datasets this entry belongs to.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/13/section_definitions/0"
+ "type_data": "/packages/14/section_definitions/0"
},
"shape": [
"0..*"
diff --git a/gui/src/unitsData.js b/gui/src/unitsData.js
index 080dc3d03a246ad8fb2893149ca2d2bf06a6bac5..1777b980a8fe7320c3f754c05aff4600da91160e 100644
--- a/gui/src/unitsData.js
+++ b/gui/src/unitsData.js
@@ -1010,6 +1010,17 @@ export const unitList = [
definition: '1e-09 kilogram',
offset: 0.0
},
+ {
+ name: 'gauss',
+ dimension: 'magnetic_field',
+ label: 'Gauss',
+ abbreviation: 'G',
+ aliases: [
+ 'G'
+ ],
+ definition: '0.0001 kilogram / ampere / second ^ 2',
+ offset: 0.0
+ },
{
name: 'gigapascal',
dimension: 'pressure',
diff --git a/nomad/datamodel/metainfo/__init__.py b/nomad/datamodel/metainfo/__init__.py
index 1b5136dfe65c7614fd477e2ec84304166effe222..5c259d57b726c92e951109003a9ccefcbc0e516c 100644
--- a/nomad/datamodel/metainfo/__init__.py
+++ b/nomad/datamodel/metainfo/__init__.py
@@ -22,3 +22,4 @@ from .eln.material_library import m_package
from .eln.perovskite_solar_cell_database import m_package
from .downloads import m_package
from .eln.labfolder import m_package
+from .eln.ikz_hall import m_package
diff --git a/nomad/datamodel/metainfo/eln/ikz_hall/__init__.py b/nomad/datamodel/metainfo/eln/ikz_hall/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..1bc47fc36b426c595982842b64cce1968c0c603e
--- /dev/null
+++ b/nomad/datamodel/metainfo/eln/ikz_hall/__init__.py
@@ -0,0 +1,75 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from nomad.metainfo import Package, Quantity, SubSection
+from nomad.datamodel.data import EntryData
+import nexusutils.dataconverter.readers.hall.reader as hall_reader
+from .measurement import Measurement
+from .hall_instrument import Instrument
+from .nexus_to_msection import get_measurements, get_instrument
+
+
+m_package = Package(name='ikz_hall')
+
+
+class HallData(EntryData):
+ """A parser for hall measurement data"""
+
+ data_file = Quantity(
+ type=str,
+ a_eln=dict(component='FileEditQuantity'),
+ a_browser=dict(adaptor='RawFileAdaptor'))
+
+ measurements = SubSection(section_def=Measurement, repeats=True)
+
+ def normalize(self, archive, logger):
+ super(HallData, self).normalize(archive, logger)
+
+ if not self.data_file:
+ return
+
+ logger.info('Parsing hall measurement measurement file.')
+ with archive.m_context.raw_file(self.data_file, 'r', encoding='unicode_escape') as f:
+
+ data_template = hall_reader.parse_txt(f.name)
+ self.measurements = list(get_measurements(data_template))
+
+
+class HallInstrument(EntryData):
+ """Representation of an instrument"""
+
+ data_file = Quantity(
+ type=str,
+ a_eln=dict(component='FileEditQuantity'),
+ a_browser=dict(adaptor='RawFileAdaptor'))
+
+ instrument = SubSection(section_def=Instrument)
+
+ def normalize(self, archive, logger):
+ super(HallInstrument, self).normalize(archive, logger)
+
+ if not self.data_file:
+ return
+
+ logger.info('Parsing hall measurement instrument file.')
+ with archive.m_context.raw_file(self.data_file, 'r', encoding='unicode_escape') as f:
+
+ data_template = hall_reader.parse_txt(f.name)
+ self.instrument = get_instrument(data_template, logger)
+
+
+m_package.__init_metainfo__()
diff --git a/nomad/datamodel/metainfo/eln/ikz_hall/hall_instrument.py b/nomad/datamodel/metainfo/eln/ikz_hall/hall_instrument.py
new file mode 100644
index 0000000000000000000000000000000000000000..d906534e8c0e4843479bb76136db9ec29893dd4e
--- /dev/null
+++ b/nomad/datamodel/metainfo/eln/ikz_hall/hall_instrument.py
@@ -0,0 +1,415 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+from nomad.metainfo import MSection, Quantity, SubSection
+
+
+class MeasurementStateMachine(MSection):
+ '''Representation of an instrument'''
+ use_instruments = Quantity(
+ type=bool,
+ description='Do you have instruments connected to the computer? True for measurement setups and false for office computers.')
+ system_model = Quantity(
+ type=str,
+ description='What is the Model number of your used Hall Measurement system? 0=[75XX-LVWR(-HS)] 1=[75XX-LVWR-SWT(-HS), 77XX-LVWR] 2=[75XX-HVWR(-HS), 77XX-HVWR] 3=[76XX] 4=[95XX-LVWR(-HS)] 5=[95XX-LVWR-SWT(-HS), 97XX-LVWR] 6=[95XX-HVWR(-HS), 97XX-HVWR] 7=[77XXA] 8=[97XXA]')
+ wiring = Quantity(
+ type=str,
+ description='What is the wiring setup,either 0=[van der Pauw] or 1=[Hall Bar]?')
+ reconfirm_ammeter_removal = Quantity(
+ type=bool,
+ description='Is the safety question on for Amperemeter removal above 2mA?')
+ electrometer = Quantity(
+ type=str,
+ description='If there is a control electrometer installed, which one is it? 0=[Keithley 6512] 1=[Keithley 6514]')
+ control_electrometer = Quantity(
+ type=bool,
+ description='Is a control electrometer installed in the setup?')
+ numberofsamples = Quantity(
+ type=int,
+ description='How many samples are measured at the same time? Only applicable for certain Systems. Options: 1, 2 or 4')
+ voltmeter = Quantity(
+ type=str,
+ description='Which voltmeter is used in your setup? 0=[Keithley 2000] 1=[Keithley 2182] 2=[Keithley 182]')
+ currentmeter = Quantity(
+ type=str,
+ description='Which amperemeter is used in your setup? 0=[Keithley 6485] 1=[Keithley 485/6/7]')
+ current_source = Quantity(
+ type=str,
+ description='Which current source is used in your setup? 0=[Keithley 220] 1=[Keithley 6220]')
+ ac_hall = Quantity(
+ type=bool,
+ description='Does your setup use AC Hall measurements.')
+ ac_hall_type = Quantity(
+ type=str,
+ description='If your setup uses AC Hall measurements, does it use 0=[AC Current only] or 1=[AC Field and Current]?')
+ contact_blasting = Quantity(
+ type=bool,
+ description='Is the contact blasting option turned on? Only for Keithley 2400 at IEEE address 24.')
+
+
+class Keithley7001(MSection):
+ '''Representation of an instrument'''
+ resting_state = Quantity(
+ type=str,
+ description='Are all relays in the switch matrix 0=[closed (defalut)] or 1=[open] in resting state?')
+
+
+class Keithley6485(MSection):
+ '''Representation of an instrument'''
+ reading_rate = Quantity(
+ type=str,
+ description='What is the reading rate of the current meter? 0=[Slow (default)] 1=[Medium] 2=[Fast]')
+ median_filter = Quantity(
+ type=bool,
+ description='Is a median filter turned on? False=[off (default)]')
+ median_filter_rank = Quantity(
+ type=np.dtype(np.float64),
+ description='If the median filter is turned on, what is its rank? Value must be between 1 and 5.')
+ digital_filter = Quantity(
+ type=bool,
+ description='Is a digitial filter turned on? False=[off (default)]')
+ digital_filter_type = Quantity(
+ type=str,
+ description='If the digital filter is turned on, what is its mode? 0=[Repeat] 1=[Moving]')
+ digital_filter_count = Quantity(
+ type=np.dtype(np.float64),
+ description='If the digital filter is turned on, what is its count? Value must be between 1 and 100.')
+ advanced_filter = Quantity(
+ type=bool,
+ description='If the digital filter is turned on, do you use and advanced filter? False=[off (default)]')
+ noise_window = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the cut off noise window in % of the full scale for the advanced filter? Value must be between 0 and 105.')
+
+
+class Keithley220(MSection):
+ '''Representation of an instrument'''
+ compliance_voltage = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+
+
+class Keithley2000(MSection):
+ '''Representation of an instrument'''
+ reading_rate = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ digital_filter_type = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter_count = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+
+
+class Keithley2182(MSection):
+ '''Representation of an instrument'''
+ line_synchronization = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ reading_rate = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ analog_filter = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ digital_filter = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ digital_filter_type = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter_window = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter_count = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+
+
+class Keithley182(MSection):
+ '''Representation of an instrument'''
+ integration_time = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ analog_filter = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ digital_filter = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+
+
+class Keithley2700(MSection):
+ '''Representation of an instrument'''
+ line_synchronization = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ reading_rate = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ reading_rate = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter = Quantity(
+ type=bool,
+ description='FILL THE DESCRIPTION')
+ digital_filter_type = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter_window = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+ digital_filter_count = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+
+
+class Keithley2400(MSection):
+ '''Representation of an instrument'''
+ compliance_voltage = Quantity(
+ type=int,
+ description='FILL THE DESCRIPTION')
+
+
+class FieldController(MSection):
+ '''Representation of an instrument'''
+ gaussmeter = Quantity(
+ type=str,
+ description='Which gaussmeter is used in your setup? 0=[LS450] 1=[LS475] 2=[LS736]')
+ use_ls475_built_in_pi_controller = Quantity(
+ type=bool,
+ description='If you use LS475, do you also use the built-in PI Control? True=[yes (default)]')
+ setpoint_ramping = Quantity(
+ type=bool,
+ description='If you use LS475 with the built-in PI Control, do you use setpoint ramping? False=[no (default)]')
+ ramp_rate = Quantity(
+ type=np.dtype(np.float64),
+ description='If you use LS475 with the built-in PI Control and setpoint ramping, what is the ramp rate in gauss/s (default = 500 gauss/s).')
+ field_p = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the loop gain P in the loop control (PID) of the field? (default=1)')
+ field_i = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the reciprocal loop reset time I in the loop control (PID) of the field? (default=25)')
+ field_d = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the loop rate time D in the loop control (PID) of the field? (default=0)')
+ power_supply = Quantity(
+ type=str,
+ description='Which power supply is used in your setup? 0=[642,643, or 662 (Max. 70 Amp)] 1=[665 (Max. 100 Amp)] 2=[648 or 668 (Max. 135 Amp)] 3=[647 (Max. 72 Amp Must be controlled via EXT input terminal)]')
+ settle_band = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the set settle band in gauss [G]? (default=2)')
+ settle_time = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the set settle time in seconds [sec]? (default=1)')
+ ls450_display_unit = Quantity(
+ type=str,
+ description='Which front panel field display unit do you use on your LS450? 0=[Gauss] 1=[Tesla]')
+ shutdown_field_at_end_of_measurement = Quantity(
+ type=bool,
+ description='Do you turn off the field at the end of the measurement? False=[no]')
+ log_field_data = Quantity(
+ type=bool,
+ description='Do you log status/debug data to "fieldcontrollerlog.txt file? (Do not check. This option is for diagnostic purposes only.) False=[no (default)]')
+ enable_settle_time_out = Quantity(
+ type=bool,
+ description='Do you enable a time out time for the case that the field does not settle? False=[no (default)]')
+ settle_time_out = Quantity(
+ type=np.dtype(np.float64),
+ description='If you enable a settle time out, what is the time out period in minutes?')
+ time_to_setpoint_for_demo = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the maximum time to setpoint in minutes?')
+
+
+class TemperatureController(MSection):
+ '''Representation of an instrument'''
+ sample_sensor_type = Quantity(
+ type=str,
+ description='What is the sample sensor type installed on your measuring rod? 0=[Silicon diode] 1=[GaAlAs diode] 2=[Platinum 100/250] 3=[Platinum 100/500] 4=[Platinum 1000] 5=[Rhodium Iron] 6=[Carbon-glass] 7=[Cernox] 8=[RuOx] 9=[Germanium] 10=[Thermocouple]')
+ sample_sensor_curve_number = Quantity(
+ type=np.dtype(np.float64),
+ description='What is the calibration curve number of your used sensor?')
+ sample_sensor_filter = Quantity(
+ type=bool,
+ description='Do you use a filter for the sample temperature sensor? True=[yes/on (default)]')
+ sample_sensor_filter_points = Quantity(
+ type=np.dtype(np.float64),
+ description='If you use a filter for the sample temperature sensor, how many sampling points, do you use? Value must be between 2 and 64. (default=10).')
+ sample_sensor_filter_window = Quantity(
+ type=np.dtype(np.float64),
+ description='If you use a filter for the sample temperature sensor, how large is the sampling window in [%]? Enter a value between 1 and 10.')
+ sample_sensor_room_compensation = Quantity(
+ type=bool,
+ description='Do you use the sample temperature sensor room compensation? True=[yes (default)]')
+
+
+class TemperatureDomain(MSection):
+ '''Representation of an instrument'''
+ temperature_low = Quantity(
+ type=np.dtype(np.float64),
+ unit="kelvin",
+ # a_eln=dict(component='NumberEditQuantity', defaultDisplayUnit='celsius'),
+ description='The low temperature point of this domain.')
+ temperature_high = Quantity(
+ type=np.dtype(np.float64),
+ unit="kelvin",
+ # a_eln=dict(component='NumberEditQuantity', defaultDisplayUnit='celsius'),
+ description='The high temperature point of this domain.')
+ # direction = Quantity(
+ # type=str,
+ # description='What is the temperature loop direction for this temperature domain? 0=[Both] 1=[Ascending] 2=[Descending]')
+ # TODO it doesn't work
+ loop_1_p = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='What is the loop gain P in the loop 1 control parameters (PID) of the temperature?')
+ loop_2_p = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='What is the loop gain P in the loop 2 control parameters (PID) of the temperature')
+ loop_1_i = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='What is the reciprocal loop reset time I in the loop 1 control parameters (PID) of temperature?')
+ loop_2_i = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='What is the reciprocal loop reset time I in the loop 2 control parameters (PID) of temperature?')
+ loop_1_d = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='What is the loop rate time D in the loop 1 control parameters (PID) of the temperature?')
+ loop_2_d = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='What is the loop rate time D in the loop 2 control parameters (PID) of the temperature?')
+ heater_range = Quantity(
+ type=str,
+ description='What is the heater range for this temperature domain? 0=[heater off] 1=[4.9mW] 2=[49mW] 3=[490mW] 4=[4.9W] 5=[49.0W]')
+ loop_2_heater = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='Is the heater for the loop 2 controller turned on? 0=[off] 1=[on]')
+ loop_1_setpoint_offset = Quantity(
+ type=np.dtype(np.float64),
+ unit="kelvin",
+ description='What is the setpoint offset of loop controller 1 in Kelvin?')
+ ramp_rate = Quantity(
+ type=np.dtype(np.float64),
+ unit="kelvin / minute",
+ description='What is the setpoint offset of loop controller 1 in Kelvin?')
+ settle_wait_time = Quantity(
+ type=np.dtype(np.float64),
+ unit="minute",
+ description='What is the wait time after reaching the settle point in minutes?')
+ settle_temperature_drift = Quantity(
+ type=np.dtype(np.float64),
+ unit="kelvin / minute",
+ description='What is the maximum drift of the temperature to settle in Kelvin/minutes?')
+ settle_temperature_band = Quantity(
+ type=np.dtype(np.float64),
+ unit="kelvin",
+ description='What is the maximum temperature deviation to settle in Kelvin?')
+ settle_time_out = Quantity(
+ type=bool,
+ description='Is a time out for settling enabled? True=[yes (default)]')
+ settle_time_out_period = Quantity(
+ type=np.dtype(np.float64),
+ unit="minute",
+ description='If a time out is enabled, what is the the settle time out period in minutes?')
+ needle_valve_during_ramp = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='Needle valve position during temperature ramp.')
+ needle_valve_after_ramp = Quantity(
+ type=np.dtype(np.float64),
+ # unit="celsius",
+ description='Needle valve position after temperature ramp.')
+ sample_space_evacuation_valve_during_ramp = Quantity(
+ type=str,
+ description='Is the sample space evacuation valve 0=[open] or 1=[closed] during the temperature ramp?')
+ sample_space_evacuation_valve_after_ramp = Quantity(
+ type=str,
+ description='Is the sample space evacuation valve 0=[open] or 1=[closed] after the temperature ramp?')
+
+
+class Instrument(MSection):
+ '''Representation of an instrument'''
+ hms_software_version = Quantity(
+ type=str,
+ description='HMS software version')
+ working_directory = Quantity(
+ type=str,
+ description='Working Directory')
+ use_instruments = Quantity(
+ type=bool,
+ description='Do you have instruments connected to the computer? True for measurement setups and false for office computers.')
+ system_model = Quantity(
+ type=str,
+ description='What is the Model number of your used Hall Measurement system? 0=[75XX-LVWR(-HS)] 1=[75XX-LVWR-SWT(-HS), 77XX-LVWR] 2=[75XX-HVWR(-HS), 77XX-HVWR] 3=[76XX] 4=[95XX-LVWR(-HS)] 5=[95XX-LVWR-SWT(-HS), 97XX-LVWR] 6=[95XX-HVWR(-HS), 97XX-HVWR] 7=[77XXA] 8=[97XXA]')
+ wiring = Quantity(
+ type=str,
+ description='What is the wiring setup,either 0=[van der Pauw] or 1=[Hall Bar]?')
+ reconfirm_ammeter_removal = Quantity(
+ type=bool,
+ description='Is the safety question on for Amperemeter removal above 2mA?')
+ electrometer = Quantity(
+ type=str,
+ description='If there is a control electrometer installed, which one is it? 0=[Keithley 6512] 1=[Keithley 6514]')
+ control_electrometer = Quantity(
+ type=bool,
+ description='Is a control electrometer installed in the setup?')
+ numberofsamples = Quantity(
+ type=int,
+ description='How many samples are measured at the same time? Only applicable for certain Systems. Options: 1, 2 or 4')
+ voltmeter = Quantity(
+ type=str,
+ description='Which voltmeter is used in your setup? 0=[Keithley 2000] 1=[Keithley 2182] 2=[Keithley 182]')
+ currentmeter = Quantity(
+ type=str,
+ description='Which amperemeter is used in your setup? 0=[Keithley 6485] 1=[Keithley 485/6/7]')
+ current_source = Quantity(
+ type=str,
+ description='Which current source is used in your setup? 0=[Keithley 220] 1=[Keithley 6220]')
+ ac_hall = Quantity(
+ type=bool,
+ description='Does your setup use AC Hall measurements.')
+ ac_hall_type = Quantity(
+ type=str,
+ description='If your setup uses AC Hall measurements, does it use 0=[AC Current only] or 1=[AC Field and Current]?')
+ contact_blasting = Quantity(
+ type=bool,
+ description='Is the contact blasting option turned on? Only for Keithley 2400 at IEEE address 24.')
+
+ keithley_182 = SubSection(section_def=Keithley182)
+ keithley_220 = SubSection(section_def=Keithley220)
+ keithley_2000 = SubSection(section_def=Keithley2000)
+ keithley_2182 = SubSection(section_def=Keithley2182)
+ keithley_2400 = SubSection(section_def=Keithley2400)
+ keithley_2700 = SubSection(section_def=Keithley2700)
+ keithley_6485 = SubSection(section_def=Keithley6485)
+ keithley_7001 = SubSection(section_def=Keithley7001)
+ field_controller = SubSection(section_def=FieldController)
+ temperature_controller = SubSection(section_def=TemperatureController)
+ temperature_domain = SubSection(section_def=TemperatureDomain, repeats=True)
diff --git a/nomad/datamodel/metainfo/eln/ikz_hall/measurement.py b/nomad/datamodel/metainfo/eln/ikz_hall/measurement.py
new file mode 100644
index 0000000000000000000000000000000000000000..9d805ea931796b72e9647aa4b8e52575eb0aec6c
--- /dev/null
+++ b/nomad/datamodel/metainfo/eln/ikz_hall/measurement.py
@@ -0,0 +1,413 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+from nomad.metainfo import MSection, Quantity, SubSection, Datetime, Section
+
+
+class IVData(MSection):
+ '''Container for IV-Curve measurement data'''
+ m_def = Section(
+ a_eln=dict(lane_width='600px'),
+ a_plot=[
+ {
+ 'label': 'IV-Curve',
+ 'x': 'current',
+ 'y': [
+ 'voltage',
+ 'best_fit_values'
+ ],
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ }
+ ]
+ )
+
+ contact_set = Quantity(
+ type=str,
+ description='The contact set being used'
+ )
+ best_fit_resistance = Quantity(
+ type=np.float64,
+ unit='ohm',
+ description='The resistance value from the IV-curve best fit.'
+ )
+ best_fit_offset = Quantity(
+ type=np.float64,
+ unit='volt',
+ description='The offset of the IV-curve best fit.'
+ )
+ correlation = Quantity(
+ type=np.float64,
+ description='The best fit correlation.'
+ )
+ best_fit_values = Quantity(
+ type=np.float64,
+ unit='volt',
+ shape=['*'],
+ description='The discrete values of the best fit.'
+ )
+ current = Quantity(
+ type=np.dtype(np.float64),
+ unit='ampere',
+ shape=['*'],
+ description='The applied current steps.',
+ )
+ voltage = Quantity(
+ type=np.dtype(np.float64),
+ unit='volt',
+ shape=['*'],
+ description='The measured voltages.')
+ field = Quantity(
+ type=np.dtype(np.float64),
+ unit='gauss',
+ shape=['*'],
+ description='The applied magnetic field steps of the experiment.')
+ temperature = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ shape=['*'],
+ description='The temperatures values of the experiment.')
+
+
+class VariableFieldData(MSection):
+ '''Container for variable magnetic field data'''
+ m_def = Section(
+ a_eln=dict(lane_width='600px'),
+ a_plot=[
+ {
+ 'label': 'Carrier density',
+ 'x': 'field',
+ 'y': 'carrier_density',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ },
+ {
+ 'label': 'Hall coefficient',
+ 'x': 'field',
+ 'y': 'hall_coefficient',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ },
+ {
+ 'label': 'Hall mobility',
+ 'x': 'field',
+ 'y': 'hall_mobility',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ },
+ {
+ 'label': 'Resistivity',
+ 'x': 'field',
+ 'y': 'resistivity',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ }
+ ]
+ )
+
+ field = Quantity(
+ type=np.dtype(np.float64),
+ unit='gauss',
+ shape=['*'],
+ description='The applied magnetic field steps of the experiment.'
+ )
+ resistivity = Quantity(
+ type=np.dtype(np.float64),
+ unit='ohm * cm',
+ shape=['*'],
+ description='The measured resistivities.'
+ )
+ hall_coefficient = Quantity(
+ type=np.dtype(np.float64),
+ unit='cm**3 / C',
+ shape=['*'],
+ description='The measured hall coefficients.'
+ )
+ carrier_density = Quantity(
+ type=np.dtype(np.float64),
+ unit='1 / cm**3',
+ shape=['*'],
+ description='The measured carrier densities.'
+ )
+ hall_mobility = Quantity(
+ type=np.dtype(np.float64),
+ unit='cm**2 / volt / second',
+ shape=['*'],
+ description='The measured hall mobilities.'
+ )
+ temperature = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ shape=['*'],
+ description='The temperature steps of the experiment.'
+ )
+
+
+class VariableTemperatureData(MSection):
+ '''Container for variable hall temperature data'''
+ m_def = Section(
+ a_eln=dict(lane_width='600px'),
+ a_plot=[
+ {
+ 'label': 'Carrier density',
+ 'x': 'temperature',
+ 'y': 'carrier_density',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ },
+ {
+ 'label': 'Hall coefficient',
+ 'x': 'temperature',
+ 'y': 'hall_coefficient',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ },
+ {
+ 'label': 'Hall mobility',
+ 'x': 'temperature',
+ 'y': 'hall_mobility',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ },
+ {
+ 'label': 'Resistivity',
+ 'x': 'temperature',
+ 'y': 'resistivity',
+ 'layout': {'yaxis': {'type': 'lin'}},
+ 'lines': [{'mode': 'markers'}],
+ }
+ ]
+ )
+
+ carrier_density = Quantity(
+ type=np.dtype(np.float64),
+ unit='1 / centimeter ** 3',
+ shape=['*'],
+ description='The measured carrier density.',
+ )
+ field = Quantity(
+ type=np.dtype(np.float64),
+ unit='gauss',
+ shape=['*'],
+ description='The magnetic field steps of the experiment.')
+ hall_coefficient = Quantity(
+ type=np.dtype(np.float64),
+ unit='centimeter ** 3 / coulomb',
+ shape=['*'],
+ description='The measured hall coefficients.')
+ hall_mobility = Quantity(
+ type=np.dtype(np.float64),
+ unit='centimeter ** 2 / volt / second',
+ shape=['*'],
+ description='The measured hall mobilities.')
+ resistivity = Quantity(
+ type=np.dtype(np.float64),
+ unit='centimeter * ohm',
+ shape=['*'],
+ description='The measured resistivity values.')
+ temperature = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ shape=['*'],
+ description='The temperature steps of the experiment.')
+ zero_field_resistivity = Quantity(
+ type=np.dtype(np.float64),
+ unit='centimeter * ohm',
+ shape=['*'],
+ description='The measured zero field resistivities.')
+
+
+class Measurement(MSection):
+ '''A general hall measaurement representation'''
+ data: SubSection
+
+
+class IVCurveMeasurement(Measurement):
+ '''Representation of an IV curve measurement'''
+ current_step = Quantity(
+ type=np.dtype(np.float64),
+ unit='nA',
+ description='The current steps used in this measurement.')
+ dwell_time = Quantity(
+ type=np.dtype(np.float64),
+ unit='seconds',
+ description='The dwell time of the measurement.')
+ elapsed_time = Quantity(
+ type=np.dtype(np.float64),
+ unit='seconds',
+ description='The duration of the experiment.')
+ starting_current = Quantity(
+ type=np.dtype(np.float64),
+ unit='uA',
+ description='The start current of the experiment.')
+ ending_current = Quantity(
+ type=np.dtype(np.float64),
+ unit='uA',
+ description='The ending current of the measurement.')
+ resistance_range = Quantity(
+ type=str,
+ description='The resistance range set in the experiment.')
+ start_time = Quantity(
+ type=Datetime,
+ description='The start time of the experiment.')
+ time_completed = Quantity(
+ type=Datetime,
+ description='The end time of the experiment.')
+ contact_sets = SubSection(section_def=IVData, repeats=True)
+
+
+class VariableFieldMeasurement(Measurement):
+ '''Representation of an variable magnetic field hall measurement'''
+ start_time = Quantity(
+ type=Datetime,
+ description='The start time of the measurement.'
+ )
+ time_completed = Quantity(
+ type=Datetime,
+ description='The end time of the measurement.'
+ )
+ elapsed_time = Quantity(
+ type=np.dtype(np.float64),
+ unit='seconds',
+ description='The duration of the experiment.'
+ )
+ field_profile = Quantity(
+ type=str,
+ description='The magnetic field profile.'
+ )
+ maximum_field = Quantity(
+ type=np.dtype(np.float64),
+ unit='kG',
+ description='The maximum magnetic field during the measurement.'
+ )
+ minimum_field = Quantity(
+ type=np.dtype(np.float64),
+ unit='kG',
+ description='The minimum magnetic field during the measurement.'
+ )
+ field_step = Quantity(
+ type=np.dtype(np.float64),
+ unit='kG',
+ description='The magnetic field steps of the measurement.'
+ )
+ direction = Quantity(
+ type=str,
+ description='The direction of the magnetic field scan.'
+ )
+ measurement_type = Quantity(
+ type=str,
+ description='The measurement type.'
+ )
+ excitation_current = Quantity(
+ type=np.dtype(np.float64),
+ unit='uA',
+ description='The excitation current of the measurement.'
+ )
+ resistance_range = Quantity(
+ type=str,
+ description='The resistiance range during the measurement.'
+ )
+ dwell_time = Quantity(
+ type=np.dtype(np.float64),
+ unit='seconds',
+ description='The dwell time during the measurement.'
+ )
+ current_reversal = Quantity(
+ type=bool,
+ description='Current reversal setting of the measurement.'
+ )
+ geometry_selection = Quantity(
+ type=str,
+ description='The selected measurement geometry.'
+ )
+ use_zero_field_resistivity = Quantity(
+ type=bool,
+ description='Has the zero field resistivity been used for the measurement?'
+ )
+ zero_field_resistivity = Quantity(
+ type=np.dtype(np.float64),
+ unit='ohm * centimeter',
+ description='The measured zero-field resistivity.'
+ )
+ field_at_zero_resistivity = Quantity(
+ type=np.dtype(np.float64),
+ unit='gauss',
+ description='The magnetic field while measuring zero-field resistivity.'
+ )
+ temperature_at_zero_resistivity = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ description='The temperature while measuring zero-field resistivity.'
+ )
+
+ data = SubSection(section_def=VariableFieldData, repeats=True)
+
+
+class VariableTemperatureMeasurement(Measurement):
+ '''Representation of a variable temperature hall measurement'''
+ current_reversal = Quantity(
+ type=bool,
+ description='Was the current reversed during the measurement?')
+ dwell_time = Quantity(
+ type=np.dtype(np.float64),
+ unit='seconds',
+ description='The dwell time of the measurement.')
+ elapsed_time = Quantity( # This is already present in base_classes.Activity
+ type=np.dtype(np.float64),
+ unit='seconds',
+ description='The duration of the measurement.')
+ ending_temperature = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ description='The ending temperature of the measurement.')
+ excitation_current = Quantity(
+ type=np.dtype(np.float64),
+ unit='nA',
+ description='The excitation current during the measurement.')
+ field_at = Quantity(
+ type=np.dtype(np.float64),
+ unit='kG',
+ description='The magnetic field during the measurement.')
+ geometry_selection = Quantity(
+ type=str,
+ description='The selected measurement geometry.')
+ measurement_type = Quantity( # This is already present in base_classes.Activity
+ type=str,
+ description='The selected measurement type.')
+ resistance_range = Quantity(
+ type=str,
+ description='The selected resistance range.')
+ spacing = Quantity(
+ type=str,
+ description='The selected spacing.')
+ start_time = Quantity( # This is already present in base_classes.Activity
+ type=Datetime,
+ description='The start time of the measurement.')
+ starting_temperature = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ description='The starting temperature of the measurement.')
+ temperature_step = Quantity(
+ type=np.dtype(np.float64),
+ unit='kelvin',
+ description='The temperature step of the measurement.')
+ time_completed = Quantity( # This is already present in base_classes.Activity
+ type=Datetime,
+ description='The end time of the measurement.')
+
+ data = SubSection(section_def=VariableTemperatureData, repeats=True)
diff --git a/nomad/datamodel/metainfo/eln/ikz_hall/nexus_to_msection.py b/nomad/datamodel/metainfo/eln/ikz_hall/nexus_to_msection.py
new file mode 100644
index 0000000000000000000000000000000000000000..08ee11bea2b5452ddc462680a0d7ef3828e69c49
--- /dev/null
+++ b/nomad/datamodel/metainfo/eln/ikz_hall/nexus_to_msection.py
@@ -0,0 +1,353 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from typing import Generator, Tuple, Optional
+import re
+
+from .measurement import (
+ Measurement,
+ VariableTemperatureMeasurement,
+ VariableTemperatureData,
+ VariableFieldMeasurement,
+ VariableFieldData,
+ IVCurveMeasurement,
+ IVData
+)
+
+from .hall_instrument import (
+ Instrument,
+ Keithley7001,
+ Keithley6485,
+ Keithley182,
+ Keithley2000,
+ Keithley2182,
+ Keithley220,
+ Keithley2400,
+ Keithley2700,
+ FieldController,
+ TemperatureController,
+ TemperatureDomain
+)
+
+import nexusutils.dataconverter.readers.hall.helpers as hall_helpers
+from nomad.units import ureg
+
+
+def get_measurement_object(measurement_type: str) -> Measurement:
+ '''
+ Gets a measurement MSection object from the given measurement type.
+
+ Args:
+ measurement_type (str): The measurement type.
+
+ Returns:
+ Measurement: A MSection representing a Hall measurement.
+ '''
+ if measurement_type == 'Variable Temperature Measurement':
+ return VariableTemperatureMeasurement()
+ if measurement_type == 'Variable Field Measurement':
+ return VariableFieldMeasurement()
+ if measurement_type == 'IV Curve Measurement':
+ return IVCurveMeasurement()
+ return Measurement()
+
+
+def get_data_object(measurement_type: str):
+ '''
+ Gets a measurement data MSection object from the given measurement type.
+
+ Args:
+ measurement_type (str): The measurement type.
+
+ Returns:
+ A MSection representing a Hall measurement data object.
+ '''
+ if measurement_type == 'Variable Temperature Measurement':
+ return VariableTemperatureData()
+ if measurement_type == 'Variable Field Measurement':
+ return VariableFieldData()
+ if measurement_type == 'IV Curve Measurement':
+ return IVData()
+ return None
+
+
+def clean_key_str(key: str) -> str:
+ '''
+ Cleans a key, i.e.e replaces spaces and `-` with `_` and converts to lower case
+
+ Args:
+ key (str): The `dirty` key
+
+ Returns:
+ str: The clean key
+ '''
+ return re.sub(r'[\s_\-]+', '_', key).lower()
+
+
+def split_value_unit(expr: str) -> Tuple[str, Optional[str]]:
+ '''
+ Searches for a value unit pair and returns the values for a combination
+ `value [unit]`.
+
+ Args:
+ expr (str): The expression to search for a value unit pair.
+
+ Returns:
+ Tuple[str, Optional[str]]:
+ A tuple of value and unit.
+ Returns the expr, where spaces are replaced with `_` and None when no
+ value unit expression is found.
+ '''
+ is_value_unit = re.search(r'([^\[]+)\s\[(.*)\]', expr)
+ if is_value_unit:
+ value = clean_key_str(is_value_unit.group(1))
+ unit = is_value_unit.group(2)
+ return value.lower(), hall_helpers.clean(unit)
+ return clean_key_str(expr), None
+
+
+def rename_key(key: str) -> str:
+ '''
+ Renames the key from the file to the eln
+
+ Args:
+ key (str): They key as read from the file.
+
+ Returns:
+ str: The key replaced with its eln counterpart
+ '''
+ key_map = {
+ 'use_zero_field_resistivity_to_calculate_hall_mobility':
+ 'use_zero_field_resistivity',
+ 'at_field': 'field_at_zero_resistivity',
+ 'at_temperature': 'temperature_at_zero_resistivity'
+ }
+ return key_map.get(key, key)
+
+
+def calc_best_fit_values(iv_measurement: IVData) -> IVData:
+ '''
+ Calculates the best fit voltage values from the provided
+ fitting data.
+
+ Args:
+ iv_measurement (IVData): The IVData without discrete best fit values.
+
+ Returns:
+ IVData: The IVdata with discret best fit values
+ '''
+ iv_measurement.best_fit_values = (
+ iv_measurement.current * iv_measurement.best_fit_resistance
+ + iv_measurement.best_fit_offset
+ )
+
+ return iv_measurement
+
+
+def get_measurements(data_template: dict) -> Generator[Measurement, None, None]:
+ '''
+ Returns a hall measurement MSection representation form its corresponding
+ nexus data_template.
+
+ Args:
+ data_template (dict): The nomad-parser-nexus data template.
+
+ Yields:
+ Generator[Measurement, None, None]:
+ A generator yielding the single hall measurements.
+ '''
+ highest_index = 1
+
+ for key in data_template:
+ if bool(re.search(f'^/entry/measurement/{highest_index}_.+/', key)):
+ highest_index += 1
+
+ for measurement_index in range(1, highest_index):
+ first = True
+ data_entries: dict = {}
+ contact_sets: dict = {}
+
+ for key in data_template:
+ if not key.startswith(f'/entry/measurement/{measurement_index}_'):
+ continue
+
+ if first:
+ measurement_type = re.search(
+ f'measurement/{measurement_index}_([^/]+)/', key
+ ).group(1)
+ first = False
+ eln_measurement = get_measurement_object(measurement_type)
+
+ clean_key = clean_key_str(key.split(f'{measurement_type}/')[1])
+
+ regexp = re.compile('/data(\\d+)/')
+ if bool(regexp.search(key)):
+ data_index = regexp.search(key).group(1)
+ if data_index not in data_entries:
+ data_entries[data_index] = get_data_object(measurement_type)
+ clean_dkey = clean_key.split(f'data{data_index}/')[1]
+ if hasattr(data_entries[data_index], clean_dkey):
+ if f'{key}/@units' in data_template:
+ setattr(
+ data_entries[data_index],
+ clean_dkey,
+ data_template[key] * ureg(data_template[f'{key}/@units'])
+ )
+ else:
+ setattr(data_entries[data_index], clean_dkey, data_template[key])
+ continue
+
+ if '/Contact Sets/' in key:
+ contact_set = re.search('/Contact Sets/([^/]+)/', key).group(1)
+ if contact_set not in contact_sets:
+ contact_sets[contact_set] = get_data_object(measurement_type)
+ clean_dkey = clean_key.split(f'{contact_set.lower()}/')[1]
+ contact_sets[contact_set].contact_set = contact_set
+
+ if 'data0' in key:
+ data = data_template[key]
+
+ for column in data.columns:
+ col, unit = split_value_unit(column)
+ clean_col = col.lower().replace(' ', '_')
+ if hasattr(contact_sets[contact_set], clean_col):
+ if unit is not None:
+ setattr(
+ contact_sets[contact_set],
+ clean_col,
+ data[column] * ureg(unit)
+ )
+ else:
+ setattr(
+ contact_sets[contact_set], clean_col, data[column]
+ )
+ continue
+
+ clean_dkey, unit = split_value_unit(key.split(f'{contact_set}/')[1])
+ if hasattr(contact_sets[contact_set], clean_dkey):
+ if unit is not None:
+ setattr(
+ contact_sets[contact_set],
+ clean_dkey,
+ data_template[key] * ureg(unit)
+ )
+ elif f'{key}/@units' in data_template:
+ setattr(
+ contact_sets[contact_set],
+ clean_dkey,
+ data_template[key] * ureg(data_template[f'{key}/@units'])
+ )
+ else:
+ setattr(
+ contact_sets[contact_set], clean_dkey, data_template[key]
+ )
+ continue
+
+ clean_key, unit = split_value_unit(key.split(f'{measurement_type}/')[1])
+ clean_key = rename_key(clean_key)
+ if hasattr(eln_measurement, clean_key):
+ if f'{key}/@units' in data_template:
+ setattr(
+ eln_measurement,
+ clean_key,
+ data_template[key] * ureg(data_template[f'{key}/@units'])
+ )
+ elif unit is not None:
+ setattr(
+ eln_measurement,
+ clean_key,
+ data_template[key] * ureg(unit)
+ )
+ else:
+ setattr(eln_measurement, clean_key, data_template[key])
+
+ eln_measurement.data = []
+ for data_entry in data_entries.values():
+ eln_measurement.data.append(data_entry)
+
+ for data_entry in contact_sets.values():
+ eln_measurement.contact_sets.append(calc_best_fit_values(data_entry))
+
+ yield eln_measurement
+
+
+def get_instrument(data_template: dict, logger):
+ '''
+ Returns a hall instrument MSection representation form its corresponding
+ nexus data_template.
+
+ Args:
+ data_template (dict): The nomad-parser-nexus data template.
+
+ Yields:
+ an Instrument object according to the schema in hall_instrument.py
+ '''
+
+ instrument_sections = ['/systemparameters/',
+ '/measurement_state_machine/',
+ '/keithley_182/',
+ '/keithley_220/',
+ '/keithley_2000/',
+ '/keithley_2182/',
+ '/keithley_2400/',
+ '/keithley_2700/',
+ '/keithley_6485/',
+ '/keithley_7001/',
+ '/temperature_controller/',
+ '/field_controller/']
+
+ hall_instrument = Instrument()
+ hall_instrument.keithley_7001 = Keithley7001()
+ hall_instrument.keithley_6485 = Keithley6485()
+ hall_instrument.keithley_220 = Keithley220()
+ hall_instrument.keithley_2000 = Keithley2000()
+ hall_instrument.keithley_2182 = Keithley2182()
+ hall_instrument.keithley_182 = Keithley182()
+ hall_instrument.keithley_2700 = Keithley2700()
+ hall_instrument.keithley_2400 = Keithley2400()
+ hall_instrument.temperature_controller = TemperatureController()
+ hall_instrument.field_controller = FieldController()
+
+ temperature_domains: dict = {}
+
+ for key in data_template:
+
+ clean_key = clean_key_str(key)
+
+ regexp = re.compile('temperature_domain_(\\d+)/')
+ if bool(regexp.search(clean_key)):
+ data_index = regexp.search(clean_key).group(1)
+ if data_index not in temperature_domains:
+ temperature_domains[data_index] = TemperatureDomain()
+ clean_dkey = clean_key.split(f'temperature_domain_{data_index}/')[1]
+ if hasattr(temperature_domains[data_index], clean_dkey):
+ setattr(temperature_domains[data_index], clean_dkey, data_template[key])
+ continue
+
+ for instrument_section in instrument_sections:
+ if instrument_section in clean_key:
+ field_key = clean_key.split(str(instrument_section))[1]
+ if hasattr(hall_instrument, field_key):
+ setattr(hall_instrument, field_key, data_template[key])
+ elif (hasattr(hall_instrument, str(instrument_section.replace('/', '')))
+ and hasattr(getattr(hall_instrument, str(instrument_section.replace('/', ''))), field_key)):
+ setattr(getattr(hall_instrument, str(instrument_section.replace('/', ''))), field_key, data_template[key])
+
+ for t_domain in temperature_domains.values():
+ hall_instrument.temperature_domain.append(t_domain)
+
+ return hall_instrument
diff --git a/nomad/units/default_en.txt b/nomad/units/default_en.txt
index 7617b388faac3206a57bdd40bc33e0b5fe5de91f..0c07409b936005c24cc0778f4bfbabcf00b64f70 100644
--- a/nomad/units/default_en.txt
+++ b/nomad/units/default_en.txt
@@ -384,6 +384,7 @@ unit_pole = µ_0 * biot * centimeter
[magnetic_field] = [magnetic_flux] / [area]
tesla = weber / meter ** 2 = T
gamma = 1e-9 * tesla = γ
+gauss = 1e-4 * tesla = G
# Magnetic field strength
[magnetic_field_strength] = [current] / [length]
diff --git a/tests/data/datamodel/metainfo/eln/hall/22-127-G_20K-320K_TT-Halter_WDH_060722.txt b/tests/data/datamodel/metainfo/eln/hall/22-127-G_20K-320K_TT-Halter_WDH_060722.txt
new file mode 100644
index 0000000000000000000000000000000000000000..128dceeccf6ebc5fb00ca824e919e23f3303a59e
--- /dev/null
+++ b/tests/data/datamodel/metainfo/eln/hall/22-127-G_20K-320K_TT-Halter_WDH_060722.txt
@@ -0,0 +1,278 @@
+[Sample parameters]
+Sample Type: van der Pauw
+Hall Factor = 1.0
+Thickness = 1.8 [�m]
+L = 15.0 [mm]
+Depletion Layer Correction: Off
+22-127-G
+[Measurements]
+<Step 1: Variable Temperature Measurement>
+Start Time: 07/06/22 15:15:51
+Time Completed: 07/06/22 16:07:52
+Elapsed Time: 0:52:1
+
+Starting Temperature: 20.0 [K]
+Ending Temperature: 28.0 [K]
+Spacing: Linear Spacing
+Temperature Step: 2.0 [K]
+Field at: 3.0 [kG]
+Field Reversal with Positive field first
+Measurement Type: Hall and Resistivity Measurement
+Excitation Current: 1.0 [nA]
+Resistance Range: High
+Dwell Time: 2.0 [Sec]
+Current Reversal: On
+Geometry selection: A and B
+
+Temperature [K] Field [G] Zero-field Resistivity [ohm cm]
+20.786 -4.5000E-2 1.0047E+4
+21.611 7.0000E-2 8.9558E+3
+23.69 -2.5000E-3 6.5835E+3
+25.939 -1.4250E-1 4.6878E+3
+28.155 -3.5000E-2 3.3844E+3
+
+Temperature [K] Field [G] Resistivity [ohm cm] Hall Coefficient [cm�/C] Carrier Density [1/cm�] Hall Mobility [cm�/(VS)]
+20.741 3.0000E+3 1.0250E+4 -4.7289E+5 -1.3200E+13 -4.7070E+1
+22.04 2.9997E+3 8.4042E+3 -9.4955E+4 -6.5739E+13 -1.0603E+1
+24.043 3.0001E+3 6.2073E+3 -2.3685E+5 -2.6355E+13 -3.5976E+1
+26.301 3.0002E+3 4.4470E+3 -1.6306E+5 -3.8282E+13 -3.4783E+1
+28.627 3.0001E+3 3.0685E+3 -5.5256E+5 -1.1297E+13 -1.6327E+2
+
+<Step 2: Variable Temperature Measurement>
+Start Time: 07/06/22 16:07:53
+Time Completed: 07/06/22 16:30:57
+Elapsed Time: 0:23:4
+
+Starting Temperature: 30.0 [K]
+Ending Temperature: 32.0 [K]
+Spacing: Linear Spacing
+Temperature Step: 2.0 [K]
+Field at: 3.0 [kG]
+Field Reversal with Positive field first
+Measurement Type: Hall and Resistivity Measurement
+Excitation Current: 2.0 [nA]
+Resistance Range: High
+Dwell Time: 2.0 [Sec]
+Current Reversal: On
+Geometry selection: A and B
+
+Temperature [K] Field [G] Zero-field Resistivity [ohm cm]
+30.079 -1.1375E-1 2.4010E+3
+32.219 -1.4250E-1 1.5657E+3
+
+Temperature [K] Field [G] Resistivity [ohm cm] Hall Coefficient [cm�/C] Carrier Density [1/cm�] Hall Mobility [cm�/(VS)]
+30.712 3.0001E+3 2.1056E+3 -6.1042E+5 -1.0226E+13 -2.5423E+2
+32.784 3.0004E+3 1.3582E+3 -4.8864E+5 -1.2775E+13 -3.1209E+2
+
+<Step 3: Variable Temperature Measurement>
+Start Time: 07/06/22 16:30:57
+Time Completed: 07/06/22 17:00:59
+Elapsed Time: 0:30:2
+
+Starting Temperature: 35.0 [K]
+Ending Temperature: 41.0 [K]
+Spacing: Linear Spacing
+Temperature Step: 3.0 [K]
+Field at: 3.0 [kG]
+Field Reversal with Positive field first
+Measurement Type: Hall and Resistivity Measurement
+Excitation Current: 6.0 [nA]
+Resistance Range: High
+Dwell Time: 2.0 [Sec]
+Current Reversal: On
+Geometry selection: A and B
+
+Temperature [K] Field [G] Zero-field Resistivity [ohm cm]
+34.959 1.0750E-1 8.4461E+2
+37.852 -6.0000E-2 4.2113E+2
+40.543 1.8000E-1 2.2253E+2
+
+Temperature [K] Field [G] Resistivity [ohm cm] Hall Coefficient [cm�/C] Carrier Density [1/cm�] Hall Mobility [cm�/(VS)]
+35.749 2.9998E+3 6.9053E+2 -4.0711E+5 -1.5333E+13 -4.8201E+2
+38.57 2.9999E+3 3.4782E+2 -2.9449E+5 -2.1197E+13 -6.9928E+2
+41.475 2.9998E+3 1.7561E+2 -1.7208E+5 -3.6276E+13 -7.7328E+2
+
+<Step 4: Variable Temperature Measurement>
+Start Time: 07/06/22 17:01:00
+Time Completed: 07/06/22 17:32:06
+Elapsed Time: 0:31:6
+
+Starting Temperature: 45.0 [K]
+Ending Temperature: 55.0 [K]
+Spacing: Linear Spacing
+Temperature Step: 5.0 [K]
+Field at: 3.0 [kG]
+Field Reversal with Positive field first
+Measurement Type: Hall and Resistivity Measurement
+Excitation Current: 50.0 [nA]
+Resistance Range: High
+Dwell Time: 2.0 [Sec]
+Current Reversal: On
+Geometry selection: A and B
+
+Temperature [K] Field [G] Zero-field Resistivity [ohm cm]
+44.443 -2.5000E-3 9.3317E+1
+49.414 -5.5000E-2 3.5101E+1
+54.367 -8.4703E-18 1.5362E+1
+
+Temperature [K] Field [G] Resistivity [ohm cm] Hall Coefficient [cm�/C] Carrier Density [1/cm�] Hall Mobility [cm�/(VS)]
+45.395 3.0000E+3 7.5012E+1 -8.2393E+4 -7.5761E+13 -8.8294E+2
+50.276 3.0000E+3 2.9651E+1 -3.5299E+4 -1.7684E+14 -1.0057E+3
+55.161 3.0000E+3 1.3489E+1 -1.6693E+4 -3.7394E+14 -1.0867E+3
+
+<Step 5: Variable Temperature Measurement>
+Start Time: 07/06/22 17:32:06
+Time Completed: 07/06/22 18:48:24
+Elapsed Time: 1:16:18
+
+Starting Temperature: 60.0 [K]
+Ending Temperature: 80.0 [K]
+Spacing: Linear Spacing
+Temperature Step: 5.0 [K]
+Field at: 3.0 [kG]
+Field Reversal with Positive field first
+Measurement Type: Hall and Resistivity Measurement
+Excitation Current: 1.0 [�A]
+Resistance Range: Low
+Dwell Time: 2.0 [Sec]
+Current Reversal: On
+Geometry selection: A and B
+
+Temperature [K] Field [G] Zero-field Resistivity [ohm cm]
+59.252 3.7500E-3 7.7305E+0
+64.535 -2.9000E-1 4.1074E+0
+69.655 1.4250E-1 2.5168E+0
+74.464 1.1000E-1 1.7207E+0
+79.194 3.0000E-2 1.2613E+0
+
+Temperature [K] Field [G] Resistivity [ohm cm] Hall Coefficient [cm�/C] Carrier Density [1/cm�] Hall Mobility [cm�/(VS)]
+59.958 2.9999E+3 6.9608E+0 -9.0340E+3 -6.9097E+14 -1.1686E+3
+64.996 3.0000E+3 3.9989E+0 -4.7162E+3 -1.3236E+15 -1.1482E+3
+70.662 3.0003E+3 2.2969E+0 -2.9711E+3 -2.1010E+15 -1.1805E+3
+75.418 3.0001E+3 1.5990E+0 -2.0587E+3 -3.0321E+15 -1.1965E+3
+79.382 3.0002E+3 1.2512E+0 -1.5676E+3 -3.9819E+15 -1.2429E+3
+
+<Step 6: Variable Temperature Measurement>
+Start Time: 07/06/22 18:48:25
+Skipped at: 07/07/22 03:44:11
+Elapsed Time: 8:55:46
+
+Starting Temperature: 85.0 [K]
+Ending Temperature: 320.0 [K]
+Spacing: Linear Spacing
+Temperature Step: 5.0 [K]
+Field at: 3.0 [kG]
+Field Reversal with Positive field first
+Measurement Type: Hall and Resistivity Measurement
+Excitation Current: 10.0 [�A]
+Resistance Range: Low
+Dwell Time: 2.0 [Sec]
+Current Reversal: On
+Geometry selection: A and B
+
+Temperature [K] Field [G] Zero-field Resistivity [ohm cm]
+84.381 2.3750E-2 9.4965E-1
+90.005 -1.1750E-1 7.4872E-1
+95.957 -1.5125E-1 6.1270E-1
+99.856 8.8750E-2 5.5329E-1
+105.008 3.2500E-2 4.9283E-1
+109.753 -1.7000E-1 4.5296E-1
+114.675 1.8875E-1 4.2276E-1
+119.682 4.2500E-2 4.0065E-1
+124.701 1.4750E-1 3.8466E-1
+129.733 -1.4375E-1 3.7373E-1
+134.762 1.0000E-2 3.6686E-1
+139.772 4.6250E-2 3.6294E-1
+144.753 7.5000E-3 3.6156E-1
+149.801 -6.5000E-2 3.6229E-1
+154.769 1.2500E-1 3.6481E-1
+159.785 2.0125E-1 3.6891E-1
+164.784 -2.7500E-2 3.7432E-1
+169.796 4.2500E-2 3.8098E-1
+174.793 -2.5000E-3 3.8872E-1
+179.794 -1.3625E-1 3.9744E-1
+184.805 2.9625E-1 4.0712E-1
+189.833 -5.7500E-2 4.1773E-1
+194.821 1.0875E-1 4.2919E-1
+199.85 7.6250E-2 4.4167E-1
+204.854 -3.5000E-2 4.5513E-1
+209.812 -1.3250E-1 4.6956E-1
+214.818 2.6250E-2 4.8488E-1
+219.727 6.8750E-2 4.9973E-1
+224.758 2.2375E-1 5.1270E-1
+229.764 1.2500E-3 5.2253E-1
+234.73 7.5000E-3 5.3218E-1
+239.691 4.1250E-2 5.4399E-1
+244.633 -1.3500E-1 5.5707E-1
+249.605 4.1250E-3 5.7102E-1
+254.582 -3.7500E-2 5.8553E-1
+259.539 1.8375E-1 6.0056E-1
+264.528 1.1750E-1 6.1604E-1
+269.453 1.7500E-2 6.3174E-1
+274.47 7.5000E-3 6.4807E-1
+279.536 1.7500E-2 6.6468E-1
+284.469 -1.7500E-2 6.8111E-1
+289.476 4.9750E-2 6.9800E-1
+294.484 1.2500E-2 7.1522E-1
+299.534 -3.3750E-2 7.3240E-1
+304.472 -2.2250E-1 7.4977E-1
+309.466 -8.2500E-2 7.6715E-1
+314.612 1.0625E-1 7.8456E-1
+200.506 -8.1250E-2 1.0000E+101
+
+Temperature [K] Field [G] Resistivity [ohm cm] Hall Coefficient [cm�/C] Carrier Density [1/cm�] Hall Mobility [cm�/(VS)]
+85.918 3.0001E+3 8.7643E-1 -1.0963E+3 -5.6938E+15 -1.1544E+3
+90.348 3.0000E+3 7.3884E-1 -8.7005E+2 -7.1745E+15 -1.1621E+3
+95.684 3.0001E+3 6.1736E-1 -6.9943E+2 -8.9247E+15 -1.1416E+3
+101.546 3.0001E+3 5.2842E-1 -5.7381E+2 -1.0879E+16 -1.0371E+3
+106.243 2.9998E+3 4.7949E-1 -4.9732E+2 -1.2552E+16 -1.0091E+3
+111.115 3.0002E+3 4.4231E-1 -4.3576E+2 -1.4325E+16 -9.6203E+2
+116.083 3.0000E+3 4.1489E-1 -3.8706E+2 -1.6127E+16 -9.1555E+2
+121.041 2.9999E+3 3.9509E-1 -3.4834E+2 -1.7920E+16 -8.6946E+2
+126.079 3.0001E+3 3.8094E-1 -3.1624E+2 -1.9739E+16 -8.2213E+2
+131.093 3.0000E+3 3.7139E-1 -2.8994E+2 -2.1529E+16 -7.7580E+2
+136.115 3.0001E+3 3.6534E-1 -2.6873E+2 -2.3228E+16 -7.3253E+2
+141.158 2.9998E+3 3.6226E-1 -2.5100E+2 -2.4870E+16 -6.9156E+2
+146.162 3.0002E+3 3.6159E-1 -2.3535E+2 -2.6524E+16 -6.5091E+2
+151.169 3.0001E+3 3.6293E-1 -2.2257E+2 -2.8046E+16 -6.1433E+2
+156.147 3.0003E+3 3.6596E-1 -2.1126E+2 -2.9547E+16 -5.7910E+2
+161.149 2.9999E+3 3.7049E-1 -2.0131E+2 -3.1008E+16 -5.4569E+2
+166.142 3.0000E+3 3.7629E-1 -1.9278E+2 -3.2379E+16 -5.1503E+2
+171.166 2.9999E+3 3.8332E-1 -1.8516E+2 -3.3713E+16 -4.8600E+2
+176.184 3.0000E+3 3.9139E-1 -1.7839E+2 -3.4992E+16 -4.5891E+2
+181.181 2.9999E+3 4.0045E-1 -1.7230E+2 -3.6229E+16 -4.3352E+2
+186.176 3.0002E+3 4.1039E-1 -1.6721E+2 -3.7331E+16 -4.1071E+2
+191.188 3.0002E+3 4.2125E-1 -1.6219E+2 -3.8486E+16 -3.8828E+2
+196.197 3.0001E+3 4.3301E-1 -1.5781E+2 -3.9556E+16 -3.6769E+2
+201.197 2.9999E+3 4.4577E-1 -1.5396E+2 -4.0543E+16 -3.4860E+2
+206.187 2.9999E+3 4.5951E-1 -1.5061E+2 -4.1445E+16 -3.3092E+2
+211.18 3.0000E+3 4.7430E-1 -1.4751E+2 -4.2317E+16 -3.1415E+2
+216.184 3.0002E+3 4.8973E-1 -1.4475E+2 -4.3123E+16 -2.9854E+2
+221.117 2.9999E+3 5.0419E-1 -1.4186E+2 -4.4004E+16 -2.8386E+2
+226.13 3.0000E+3 5.1613E-1 -1.3817E+2 -4.5179E+16 -2.6949E+2
+231.117 2.9999E+3 5.2545E-1 -1.3420E+2 -4.6515E+16 -2.5683E+2
+236.09 3.0001E+3 5.3571E-1 -1.3022E+2 -4.7936E+16 -2.4469E+2
+241.07 3.0000E+3 5.4805E-1 -1.2727E+2 -4.9046E+16 -2.3396E+2
+246.014 3.0000E+3 5.6147E-1 -1.2466E+2 -5.0072E+16 -2.2379E+2
+250.994 2.9998E+3 5.7567E-1 -1.2231E+2 -5.1034E+16 -2.1420E+2
+255.939 2.9998E+3 5.9032E-1 -1.2005E+2 -5.1999E+16 -2.0502E+2
+260.929 2.9999E+3 6.0559E-1 -1.1789E+2 -5.2949E+16 -1.9630E+2
+265.909 3.0001E+3 6.2114E-1 -1.1585E+2 -5.3880E+16 -1.8806E+2
+270.815 3.0001E+3 6.3697E-1 -1.1410E+2 -5.4707E+16 -1.8062E+2
+275.905 2.9996E+3 6.5354E-1 -1.1234E+2 -5.5566E+16 -1.7334E+2
+280.872 3.0001E+3 6.6993E-1 -1.1078E+2 -5.6349E+16 -1.6666E+2
+285.858 3.0000E+3 6.8663E-1 -1.0912E+2 -5.7203E+16 -1.6021E+2
+290.82 3.0001E+3 7.0349E-1 -1.0773E+2 -5.7943E+16 -1.5434E+2
+295.907 3.0000E+3 7.2079E-1 -1.0633E+2 -5.8704E+16 -1.4867E+2
+300.829 3.0002E+3 7.3790E-1 -1.0503E+2 -5.9432E+16 -1.4341E+2
+305.822 3.0001E+3 7.5547E-1 -1.0365E+2 -6.0223E+16 -1.3824E+2
+310.81 3.0002E+3 7.7281E-1 -1.0233E+2 -6.1003E+16 -1.3338E+2
+316.028 3.0001E+3 7.8981E-1 -1.0139E+2 -6.1563E+16 -1.2924E+2
+0.0 0.0000E+0 1.0000E+101 0.0000E+0 0.0000E+0 1.0000E+103
+
+<Step 7: Go to Temperature 300.0 [K]>
+Start Time:
+Time Completed:
+Elapsed Time: 0:0:0
+
+
diff --git a/tests/data/datamodel/metainfo/eln/hall/HMS-Configuration-Pietsch_Hall-TT-Halter_15-350K.txt b/tests/data/datamodel/metainfo/eln/hall/HMS-Configuration-Pietsch_Hall-TT-Halter_15-350K.txt
new file mode 100644
index 0000000000000000000000000000000000000000..ab87443e5a4b14109114c35124acb04ef3980066
--- /dev/null
+++ b/tests/data/datamodel/metainfo/eln/hall/HMS-Configuration-Pietsch_Hall-TT-Halter_15-350K.txt
@@ -0,0 +1,345 @@
+[SystemParameters]
+HMS Software Version=2.4.1
+Working Directory=C:\PROGRA~1\HALLME~1
+[Measurement State Machine]
+Use instruments=True
+System Model=0
+Wiring=0
+Reconfirm Ammeter Removal=True
+ElectroMeter=0
+Control ElectroMeter=False
+NumberOfSamples=2
+2 Sample Labeling=1
+VoltMeter=1
+CurrentMeter=1
+Current Source=0
+AC Hall=False
+AC Hall type=0
+Contact Blasting=False
+[Keithley 7001]
+Resting State=0
+[Keithley 6485]
+Reading Rate=0
+Median Filter=False
+Median Filter Rank=1
+Digital Filter=False
+Digital Filter Type=0
+Digital Filter Count=10
+Advanced Filter=False
+Noise Window=0
+[Keithley 220]
+Compliance Voltage=100
+[Keithley 2000]
+Reading Rate=1
+Digital Filter=True
+Digital Filter Type=0
+Digital Filter Count=10
+[Keithley 2182]
+Line Synchronization=True
+Reading_Rate=0
+Analog Filter=False
+Digital Filter=True
+Digital_Filter_Type=0
+Digital Filter Window=1
+Digital Filter Count=10
+[Keithley 182]
+Integration Time=0
+Analog Filter=False
+Digital Filter=2
+[Keithley 2700]
+Line Synchronization=True
+Reading Rate=1
+Resting State=0
+Digital Filter=True
+Digital Filter Type=0
+Digital Filter Window=1
+Digital Filter Count=10
+[Keithley 2400]
+Compliance Voltage=20
+[Field Controller]
+Gaussmeter=0
+Use LS475 Built-in PI Controller=True
+Setpoint Ramping=False
+Ramp Rate=500
+Field P=1
+Field I=25
+Field D=0
+Power Supply=0
+Settle_Band=0.0002
+Settle_Time=1
+LS450 Display Unit=0
+Shutdown Field at end of measurement=False
+Log Field data=False
+Enable Settle Time Out=False
+Settle Time Out=5
+Time to Setpoint for Demo=5
+[Temperature Controller]
+Temperature=True
+Sample Module=2
+Monitor Only=False
+Sample Channel=1
+As Loop 1 Input=True
+Sample Sensor Type=1
+Sample Sensor Curve Number=24
+Sample Sensor Filter=True
+Sample Sensor Filter Points=10
+Sample Sensor Filter Window=1
+Sample Sensor Thermal EMF Compensation=1
+Sample Sensor Room Compensation=True
+Sample Sensor ThermoCouple Range=0
+Log Temperature data=False
+Front panel displays=2
+Front panel input channel 1=0
+Front panel display item 1=0
+Front panel input channel 2=1
+Front panel display item 2=0
+Front panel input channel 3=0
+Front panel display item 3=0
+Front panel input channel 4=0
+Front panel display item 4=0
+Front panel input channel 5=0
+Front panel display item 5=0
+Front panel input channel 6=0
+Front panel display item 6=0
+Front panel input channel 7=0
+Front panel display item 7=0
+Front panel input channel 8=0
+Front panel display item 8=0
+Front panel control display=3
+Front panel large output=False
+Front panel heater display=0
+Shutdown Heater at the end of software=True
+Number of Domains=8
+[Temperature Controller - Loop 1]
+Setp Unit=0
+Control Filter=False
+Heater Resistance=49
+Setp Limit=350
+Max Positive Slope=0
+Max Negative Slope=0
+Max Heater Current=2
+Max Heater Range=5
+Input channel=0
+Sensor Type=0
+Curve Number=1
+Filter=True
+Filter Points=10
+Filter Window=1
+Thermal_EMF Compensation=1
+Room Compensation=True
+ThermoCouple Range=1
+[Temperature Controller - Loop 2]
+Setp Unit=0
+Control Filter=False
+Setp Limit=350
+Max Positive Slope=0
+Max Negative Slope=0
+[Temperature Domain 1]
+Temperature Low=0
+Temperature High=14
+Direction=1
+Loop 1 P=40
+Loop 2 P=10
+Loop 1 I=1
+Loop 2 I=2
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=0.5
+Settle Temperature Band=0.5
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 2]
+Temperature Low=14
+Temperature High=21
+Direction=1
+Loop 1 P=40
+Loop 2 P=10
+Loop 1 I=1
+Loop 2 I=2
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=0.5
+Settle Temperature Band=0.5
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 3]
+Temperature Low=21
+Temperature High=29
+Direction=1
+Loop 1 P=50
+Loop 2 P=10
+Loop 1 I=2
+Loop 2 I=2
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=0.7
+Settle Temperature Band=1
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 4]
+Temperature Low=29
+Temperature High=49
+Direction=1
+Loop 1 P=60
+Loop 2 P=10
+Loop 1 I=3
+Loop 2 I=2
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=1
+Settle Temperature Band=1
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 5]
+Temperature Low=49
+Temperature High=151
+Direction=1
+Loop 1 P=100
+Loop 2 P=10
+Loop 1 I=4
+Loop 2 I=1.1
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=1
+Settle Temperature Band=1
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 6]
+Temperature Low=151
+Temperature High=400
+Direction=1
+Loop 1 P=100
+Loop 2 P=10
+Loop 1 I=5
+Loop 2 I=1.1
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=1
+Settle Temperature Band=1
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 7]
+Temperature Low=400
+Temperature High=1000
+Direction=1
+Loop 1 P=0
+Loop 2 P=0
+Loop 1 I=0
+Loop 2 I=0
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=0
+Loop 2 Heater=0
+Loop 1 Setpoint Offset=0
+Ramp Rate=1
+Settle Wait Time=0
+Settle Temperature Drift=0.5
+Settle Temperature Band=1
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Temperature Domain 8]
+Temperature Low=0
+Temperature High=1000
+Direction=2
+Loop 1 P=100
+Loop 2 P=20
+Loop 1 I=5
+Loop 2 I=2
+Loop 1 D=0
+Loop 2 D=0
+Heater Range=5
+Loop 2 Heater=1
+Loop 1 Setpoint Offset=0
+Ramp Rate=2
+Settle Wait Time=0
+Settle Temperature Drift=0.5
+Settle Temperature Band=1
+Settle Time Out=True
+Settle Time Out Period=100
+Needle Valve During Ramp=0
+Needle Valve After Ramp=0
+Sample Space Evacuation Valve During Ramp=0
+Sample Space Evacuation Valve After Ramp=0
+[Platform System]
+Superconducting Magnet=1
+Superconducting Power Supply=0
+Field Current Ratio=2000
+Compliance Voltage=5
+Voltage Drift=0.001
+Maximum Current=45
+Ramp Rate=0.05
+Wait Time=40
+Display Unit=0
+Stepping Motor Controller=0
+Stepping Motor Comm Port=0
+Needle Valve Position=0
+Use LS241=False
+LS241 Comm Port=1
+LS241 Sample Period=60
+LS241 Display Unit=0
+Power Booster=False
+Stepper Motor=0
+Use Needle Valve Stepper=True
+Needle Valve Motor Steps per rev=480
+Needle Valve Motor Max RPM=25
+[Lake Shore 370]
+LS370 Change Pause Time=6
+LS370 Common Mode Reduction=False
diff --git a/tests/data/datamodel/metainfo/eln/hall/base_classes.schema.archive.yaml b/tests/data/datamodel/metainfo/eln/hall/base_classes.schema.archive.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..8e74486fb723b33ee1cde276bf9fc6f9031a549a
--- /dev/null
+++ b/tests/data/datamodel/metainfo/eln/hall/base_classes.schema.archive.yaml
@@ -0,0 +1,148 @@
+definitions:
+ name: 'Multiple Base Classes for Experiments'
+ sections: # Schemes consist of section definitions
+ ElnBaseSection:
+ base_sections:
+ - nomad.datamodel.data.ArchiveSection
+ quantities:
+ name:
+ type: str
+ m_annotations:
+ eln:
+ component: StringEditQuantity
+ timestamp:
+ type: Datetime
+ m_annotations:
+ eln:
+ component: DateTimeEditQuantity
+ notes:
+ type: str
+ m_annotations:
+ eln:
+ component: StringEditQuantity
+ sub_sections:
+ users:
+ section:
+ quantities:
+ responsible_person:
+ type: Author
+ shape: ['*']
+ m_annotations:
+ eln:
+ component: AuthorEditQuantity
+ Entity:
+ m_annotations:
+ eln:
+ base_sections:
+ - '#/ElnBaseSection' #nomad.datamodel.metainfo.eln.ElnBaseSection
+ - nomad.datamodel.data.EntryData
+ quantities:
+ comment:
+ type: str
+ m_annotations:
+ eln:
+ component: StringEditQuantity
+ sub_sections:
+ users:
+ section:
+ quantities:
+ responsible_person:
+ type: Author
+ shape: ['*']
+ m_annotations:
+ eln:
+ component: AuthorEditQuantity
+ operator:
+ type: Author
+ shape: ['*']
+ m_annotations:
+ eln:
+ component: AuthorEditQuantity
+ history:
+ section:
+ # m_annotations:
+ # eln:
+ quantities:
+ activities:
+ type: Activity
+ shape: ['*']
+ m_annotations:
+ eln:
+ component: ReferenceEditQuantity
+ Experiment:
+ base_sections:
+ - '#/ElnBaseSection' #nomad.datamodel.metainfo.eln.ElnBaseSection
+ - '#/Activity'
+ - 'nomad.datamodel.data.EntryData'
+ m_annotations:
+ eln:
+ Link:
+ description: |
+ Instances of Link are used to represent either a single input or single
+ output of a Task. Using a separate section for links allows to put
+ additional information (e.g. a name) on an input or output.
+ base_section: nomad.datamodel.data.ArchiveSection
+ m_annotations:
+ eln:
+ quantities:
+ name:
+ type: str
+ m_annotations:
+ eln:
+ component: StringEditQuantity
+ reference:
+ type: '#/Entity'
+ m_annotations:
+ eln:
+ component: ReferenceEditQuantity
+ Task:
+ description: |
+ Instances of Task are used to represent an activity that happened during workflow
+ execution and that was acting on inputs to produce outputs.
+ base_section: '#/ElnBaseSection'
+ m_annotations:
+ eln:
+ sub_sections:
+ inputs:
+ repeats: True
+ section: '#/Link'
+ outputs:
+ repeats: True
+ section: '#/Link'
+ Workflow:
+ description: |
+ Instances of Workflow are used to represent a set of Tasks that connect input and
+ output data objects to produce a provenance graph for those data.
+
+ Workflows themselves can be tasks. This allows to build nested workflows where some
+ of the workflow tasks are workflows themselves.
+ base_section: '#/Task'
+ sub_sections:
+ tasks:
+ description: |
+ The tasks of this workflow as a repeating sub section. Use TaskReference if
+ tasks cannot be contained.
+ repeats: True
+ section: '#/Task'
+ Activity:
+ base_sections:
+ - '#/Workflow'
+ sub_sections:
+ users:
+ section:
+ quantities:
+ responsible_person:
+ type: Author
+ shape: ['*']
+ m_annotations:
+ eln:
+ component: AuthorEditQuantity
+ operator:
+ type: Author
+ shape: ['*']
+ m_annotations:
+ eln:
+ component: AuthorEditQuantity
+ instrument:
+ repeats: True
+ section: '#/Link'
\ No newline at end of file
diff --git a/tests/data/datamodel/metainfo/eln/hall/hall_python.data.archive.yaml b/tests/data/datamodel/metainfo/eln/hall/hall_python.data.archive.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..8dd844484a52f1b058287429eba138e57cac336a
--- /dev/null
+++ b/tests/data/datamodel/metainfo/eln/hall/hall_python.data.archive.yaml
@@ -0,0 +1,8 @@
+data:
+ m_def: ../upload/raw/hall_python.schema.archive.yaml#Hall_experiment
+ instrument:
+ data_file: HMS-Configuration-Pietsch_Hall-TT-Halter_15-350K.txt
+ tasks:
+ - m_def: ../upload/raw/hall_python.schema.archive.yaml#Hall_measurement
+ data_file: 22-127-G_20K-320K_TT-Halter_WDH_060722.txt
+ name: Hall measurement
diff --git a/tests/data/datamodel/metainfo/eln/hall/hall_python.schema.archive.yaml b/tests/data/datamodel/metainfo/eln/hall/hall_python.schema.archive.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..504e717d35c0a24b25f110626411bd2ff1633f7f
--- /dev/null
+++ b/tests/data/datamodel/metainfo/eln/hall/hall_python.schema.archive.yaml
@@ -0,0 +1,15 @@
+definitions:
+ name: "Electronic Lab Notebook for Hall"
+ sections:
+ Hall_measurement:
+ base_sections:
+ - 'nomad.datamodel.metainfo.eln.ikz_hall.HallData'
+ - "../upload/raw/base_classes.schema.archive.yaml#Task"
+ Hall_experiment:
+ base_section: ../upload/raw/base_classes.schema.archive.yaml#Experiment
+ m_annotations:
+ eln:
+ sub_sections:
+ instrument:
+ section:
+ base_section: 'nomad.datamodel.metainfo.eln.ikz_hall.HallInstrument'
diff --git a/tests/datamodel/metainfo/eln/test_hall.py b/tests/datamodel/metainfo/eln/test_hall.py
new file mode 100644
index 0000000000000000000000000000000000000000..56451ac9275ef72c293d6cf72b008e3bff4bc8f7
--- /dev/null
+++ b/tests/datamodel/metainfo/eln/test_hall.py
@@ -0,0 +1,47 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+from numpy.testing import assert_array_almost_equal
+from tests.normalizing.conftest import run_processing
+
+
+def test_reading_of_measurement_file(raw_files, with_warn):
+ directory = 'tests/data/datamodel/metainfo/eln/hall'
+ mainfile = 'hall_python.data.archive.yaml'
+ test_archive = run_processing(directory, mainfile)
+
+ assert test_archive.metadata.entry_type == "Hall_experiment"
+ assert len(test_archive.data.tasks) == 1
+ assert len(test_archive.data.tasks[0].measurements) == 7
+ assert_array_almost_equal(
+ test_archive.data.tasks[0].measurements[0].data[0].field.magnitude,
+ [3000., 2999.7, 3000.1, 3000.2, 3000.1]
+ )
+
+
+def test_reading_of_instrument_file(raw_files, with_warn):
+ directory = 'tests/data/datamodel/metainfo/eln/hall'
+ mainfile = 'hall_python.data.archive.yaml'
+ test_archive = run_processing(directory, mainfile)
+
+ assert test_archive.data.instrument
+ assert test_archive.data.instrument.data_file
+ assert isinstance(test_archive.data.instrument.instrument.use_instruments, bool)
+ assert isinstance(test_archive.data.instrument.instrument.numberofsamples, int)
+ assert isinstance(test_archive.data.instrument.instrument.ac_hall_type, str)
+ assert len(test_archive.data.instrument.instrument.temperature_domain) == 8