Commit e58df884 authored by Sommerregen's avatar Sommerregen
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parent f5864a75
......@@ -1763,7 +1763,8 @@
"section_thermodynamical_properties"
],
"units": "J"
}, {
},
{
"description": "The matrix with the second derivative with respect to atom displacements",
"dtypeStr": "f",
"name": "hessian_matrix",
......@@ -1776,7 +1777,8 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
},
{
"derived": true,
"description": "If the normalized path is along the default path defined in Setyawan, W. & Curtarolo, S. High-throughput electronic band structure calculations: Challenges and tools. Comput. Mater. Sci. 49, 299",
"dtypeStr": "b",
......@@ -1801,7 +1803,7 @@
]
},
{
"description": "Assignment of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
"description": "Assignement of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
"dtypeStr": "r",
"name": "mapping_section_basis_set_cell_dependent",
"referencedSections": [
......@@ -2276,7 +2278,8 @@
"superNames": [
"section_frame_sequence"
]
}, {
},
{
"description": "Number of thermal properties values.",
"dtypeStr": "i",
"kindStr": "type_dimension",
......@@ -2285,7 +2288,8 @@
"superNames": [
"section_thermodynamical_properties"
]
}, {
},
{
"description": "Gives the number of user defined quantity evaluations along a sequence of frame_sequence_user_quantity frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
"dtypeStr": "i",
"kindStr": "type_dimension",
......@@ -2544,16 +2548,18 @@
"superNames": [
"section_sampling_method"
]
}, {
"description": "Order up to which the potential energy surface was expanded to in a Taylor expansion",
},
{
"description": "Order upto which the potential energy surface was expanded to in a taylor expansion",
"dtypeStr": "i",
"name": "sampling_method_expansion_order",
"shape": [],
"superNames": [
"section_sampling_method"
]
}, {
"description": "The matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed",
},
{
"description": "The matrix that tranforms the unitcell into the suprecell in which the actual calculation is performed",
"dtypeStr": "i",
"name": "SC_matrix",
"shape": [
......@@ -2563,7 +2569,8 @@
"superNames": [
"section_system"
]
}, {
},
{
"description": "Contains information on the self-consistent field (SCF) procedure, i.e. the number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration section with detailed information on the SCF procedure of specified quantities.",
"kindStr": "type_abstract_document_content",
"name": "scf_info",
......@@ -2692,7 +2699,7 @@
]
},
{
"description": "Section containing a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), evaluated with a sampling method (e.g, molecular dynamics, Monte Carlo, geometry optimization); this might be a subset of the whole trajectory. Information on the method used for the sampling are in a section_sampling_method and information of each frame of the sequence are in a section_single_configuration_calculation.",
"description": "Section collecting some user-defined quantities evaluated along a sequence of frame.",
"kindStr": "type_section",
"name": "section_frame_sequence_user_quantity",
"superNames": [
......@@ -2827,14 +2834,16 @@
"superNames": [
"section_run"
]
}, {
},
{
"description": "Thermodynamical properties",
"kindStr": "type_section",
"name": "section_thermodynamical_properties",
"superNames": [
"section_frame_sequence"
]
}, {
},
{
"description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.",
"kindStr": "type_section",
"name": "section_XC_functionals",
......@@ -3317,7 +3326,7 @@
"units": "J*K**(-1)"
},
{
"description": "Temperatures at which properties such as the Helmholtz free energy are calculated",
"description": "Temperatures at which properties such as the Helmholz free energy are calculated",
"dtypeStr": "f",
"name": "thermodynamical_property_temperature",
"shape": [
......
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