fixes & metaInfoTool cascade

parent fcf07244
......@@ -76,12 +76,13 @@
"meta_description":[
"Species of the atom (normally the atomic number Z, 0 or negative for ",
"unidentifed species or particles that are not ",
"atoms."],
"atoms)."],
"meta_parent_section":"section_topology",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"int",
"meta_repeats":true
"meta_repeats":true,
"meta_query_description":"List of atomic symbols or numbers present in the calculated system"
},{
"meta_name":"atom_to_molecule",
"meta_type":"type-value",
......
......@@ -278,6 +278,14 @@
"data."],
"meta_parent_section":"meta_info_entry",
"meta_data_type":"string"
},{
"meta_name":"meta_query_description",
"meta_type":"type-value",
"meta_description":[
"Description of the field to be shown instead of meta_description when this ",
"field is used for querying"],
"meta_parent_section":"meta_info_entry",
"meta_data_type":"string"
},{
"meta_name":"meta_query_enum",
"meta_type":"type-section",
......
{
"metadict_name":"openkim",
"metadict_description":[
"meta info used by the Openkim parser, all names are expected to start with ",
"meta info used by the Openkim parser, all names are expected to start with ",
"x_openkim_"],
"metadict_version":"0.1",
"metadict_require":[{
......
......@@ -938,8 +938,8 @@
"meta_name":"calculation_uploader_name",
"meta_type":"type-value",
"meta_description":[
"Name of the uploader of this calculation, given as lastamen, ",
"firstname"],
"Name of the uploader of this calculation, given as 'firstName ",
"lastName'"],
"meta_parent_section":"section_calculation_info",
"meta_data_type":"string",
"meta_repeats":true
......@@ -1296,7 +1296,8 @@
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_xc"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_query_description":"String identifying (one of) the electronic structre method used in the calculation."
},{
"meta_name":"embedded_system",
"meta_type":"type-value",
......@@ -5983,7 +5984,8 @@
"meta_parent_section":"section_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. E.g., H2O or OH2 gives the same result. Note that the formula reflects the exact content of the simulation cell, so, two water molecules would have H2O4 as system_composition. For scale invariant formulas see system_reweighted_composition."
},{
"meta_name":"system_configuration_consistent",
"meta_type":"type-value",
......@@ -6011,7 +6013,8 @@
"meta_parent_section":"section_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. This formula is scale invariant, with respect to the number of atoms in the simulation cell. E.g., H2O yields systems where only one water molecule is present, as well as 64."
},{
"meta_name":"system_to_system_kind",
"meta_type":"type-value",
......@@ -6038,7 +6041,7 @@
},{
"meta_name":"system_type",
"meta_type":"type-value",
"meta_description":"Type of the system ",
"meta_description":"Type of the system.",
"meta_parent_section":"section_system",
"meta_abstract_types":[
"derived_quantity"],
......
......@@ -3,111 +3,111 @@
"name":"all",
"description":"file collecting all the meta info files (i.e. with all code specific parts)",
"dependencies":[{
"relativePath":"nwchem.nomadmetainfo.json"
},{
"relativePath":"exciting.nomadmetainfo.json"
},{
"relativePath":"qbox.nomadmetainfo.json"
"relativePath":"phonopy.nomadmetainfo.json"
},{
"relativePath":"smeagol.nomadmetainfo.json"
"relativePath":"octopus.nomadmetainfo.json"
},{
"relativePath":"namd.nomadmetainfo.json"
"relativePath":"dl_poly.nomadmetainfo.json"
},{
"relativePath":"abinit_autogenerated.nomadmetainfo.json"
"relativePath":"cpmd.nomadmetainfo.json"
},{
"relativePath":"gromacs.nomadmetainfo.json"
"relativePath":"fhi_aims.nomadmetainfo.json"
},{
"relativePath":"mopac.nomadmetainfo.json"
"relativePath":"fplo.nomadmetainfo.json"
},{
"relativePath":"abinit.nomadmetainfo.json"
"relativePath":"crystal.nomadmetainfo.json"
},{
"relativePath":"stats.nomadmetainfo.json"
"relativePath":"gaussian.nomadmetainfo.json"
},{
"relativePath":"repository.nomadmetainfo.json"
"relativePath":"octopus_autogenerated.nomadmetainfo.json"
},{
"relativePath":"vasp.nomadmetainfo.json"
"relativePath":"gulp.nomadmetainfo.json"
},{
"relativePath":"gromos.nomadmetainfo.json"
"relativePath":"public.nomadmetainfo.json"
},{
"relativePath":"phonopy.nomadmetainfo.json"
"relativePath":"quantum_espresso.nomadmetainfo.json"
},{
"relativePath":"siesta_autogenerated.nomadmetainfo.json"
"relativePath":"cp2k_general.nomadmetainfo.json"
},{
"relativePath":"cpmd.nomadmetainfo.json"
"relativePath":"openkim.nomadmetainfo.json"
},{
"relativePath":"common.nomadmetainfo.json"
"relativePath":"elk.nomadmetainfo.json"
},{
"relativePath":"dftb_plus.nomadmetainfo.json"
"relativePath":"onetep.nomadmetainfo.json"
},{
"relativePath":"dl_poly.nomadmetainfo.json"
"relativePath":"stats.nomadmetainfo.json"
},{
"relativePath":"octopus_autogenerated.nomadmetainfo.json"
"relativePath":"wien2k.nomadmetainfo.json"
},{
"relativePath":"castep.nomadmetainfo.json"
"relativePath":"tinker.nomadmetainfo.json"
},{
"relativePath":"gulp.nomadmetainfo.json"
"relativePath":"gromos.nomadmetainfo.json"
},{
"relativePath":"fplo_temporaries.nomadmetainfo.json"
"relativePath":"qbox.nomadmetainfo.json"
},{
"relativePath":"octopus.nomadmetainfo.json"
"relativePath":"gpaw.nomadmetainfo.json"
},{
"relativePath":"charmm.nomadmetainfo.json"
"relativePath":"amber.nomadmetainfo.json"
},{
"relativePath":"lib_atoms.nomadmetainfo.json"
"relativePath":"lammps.nomadmetainfo.json"
},{
"relativePath":"public.nomadmetainfo.json"
"relativePath":"elastic.nomadmetainfo.json"
},{
"relativePath":"cpmd_general.nomadmetainfo.json"
"relativePath":"orca.nomadmetainfo.json"
},{
"relativePath":"fplo.nomadmetainfo.json"
"relativePath":"castep.nomadmetainfo.json"
},{
"relativePath":"orca.nomadmetainfo.json"
"relativePath":"gamess.nomadmetainfo.json"
},{
"relativePath":"atk.nomadmetainfo.json"
},{
"relativePath":"quantum_espresso.nomadmetainfo.json"
},{
"relativePath":"elastic.nomadmetainfo.json"
"relativePath":"abinit_autogenerated.nomadmetainfo.json"
},{
"relativePath":"fplo_input_autogenerated.nomadmetainfo.json"
"relativePath":"common.nomadmetainfo.json"
},{
"relativePath":"lammps.nomadmetainfo.json"
"relativePath":"lib_atoms.nomadmetainfo.json"
},{
"relativePath":"cp2k_general.nomadmetainfo.json"
"relativePath":"atomic_data.nomadmetainfo.json"
},{
"relativePath":"onetep.nomadmetainfo.json"
"relativePath":"dftb_plus.nomadmetainfo.json"
},{
"relativePath":"wien2k.nomadmetainfo.json"
"relativePath":"fplo_input_autogenerated.nomadmetainfo.json"
},{
"relativePath":"asap.nomadmetainfo.json"
"relativePath":"cpmd_general.nomadmetainfo.json"
},{
"relativePath":"gpaw.nomadmetainfo.json"
"relativePath":"gromacs.nomadmetainfo.json"
},{
"relativePath":"amber.nomadmetainfo.json"
"relativePath":"dmol3.nomadmetainfo.json"
},{
"relativePath":"tinker.nomadmetainfo.json"
"relativePath":"mopac.nomadmetainfo.json"
},{
"relativePath":"dmol3.nomadmetainfo.json"
"relativePath":"smeagol.nomadmetainfo.json"
},{
"relativePath":"elk.nomadmetainfo.json"
"relativePath":"siesta_autogenerated.nomadmetainfo.json"
},{
"relativePath":"crystal.nomadmetainfo.json"
"relativePath":"abinit.nomadmetainfo.json"
},{
"relativePath":"siesta.nomadmetainfo.json"
"relativePath":"fplo_temporaries.nomadmetainfo.json"
},{
"relativePath":"cp2k.nomadmetainfo.json"
},{
"relativePath":"atomic_data.nomadmetainfo.json"
"relativePath":"turbomole.nomadmetainfo.json"
},{
"relativePath":"gamess.nomadmetainfo.json"
"relativePath":"nwchem.nomadmetainfo.json"
},{
"relativePath":"turbomole.nomadmetainfo.json"
"relativePath":"asap.nomadmetainfo.json"
},{
"relativePath":"gaussian.nomadmetainfo.json"
"relativePath":"namd.nomadmetainfo.json"
},{
"relativePath":"fhi_aims.nomadmetainfo.json"
"relativePath":"repository.nomadmetainfo.json"
},{
"relativePath":"openkim.nomadmetainfo.json"
"relativePath":"siesta.nomadmetainfo.json"
},{
"relativePath":"vasp.nomadmetainfo.json"
},{
"relativePath":"charmm.nomadmetainfo.json"
}],
"metaInfos":[]
}
......@@ -3,111 +3,113 @@
"name":"archive",
"description":"Meta Info that is used in the Nomad Archive",
"dependencies":[{
"relativePath":"qbox.nomadmetainfo.json"
"relativePath":"atomic_data.nomadmetainfo.json"
},{
"relativePath":"gaussian.nomadmetainfo.json"
"relativePath":"gulp.nomadmetainfo.json"
},{
"relativePath":"cpmd.nomadmetainfo.json"
"relativePath":"atk.nomadmetainfo.json"
},{
"relativePath":"octopus.nomadmetainfo.json"
"relativePath":"tinker.nomadmetainfo.json"
},{
"relativePath":"orca.nomadmetainfo.json"
},{
"relativePath":"mopac.nomadmetainfo.json"
},{
"relativePath":"quantum_espresso.nomadmetainfo.json"
"relativePath":"asap.nomadmetainfo.json"
},{
"relativePath":"vasp.nomadmetainfo.json"
"relativePath":"turbomole.nomadmetainfo.json"
},{
"relativePath":"fplo.nomadmetainfo.json"
"relativePath":"charmm.nomadmetainfo.json"
},{
"relativePath":"all.nomadmetainfo.json"
"relativePath":"cpmd_general.nomadmetainfo.json"
},{
"relativePath":"stats.nomadmetainfo.json"
"relativePath":"phonopy.nomadmetainfo.json"
},{
"relativePath":"common.nomadmetainfo.json"
"relativePath":"vasp.nomadmetainfo.json"
},{
"relativePath":"gromacs.nomadmetainfo.json"
"relativePath":"elk.nomadmetainfo.json"
},{
"relativePath":"lib_atoms.nomadmetainfo.json"
"relativePath":"elastic.nomadmetainfo.json"
},{
"relativePath":"cp2k.nomadmetainfo.json"
"relativePath":"fhi_aims.nomadmetainfo.json"
},{
"relativePath":"asap.nomadmetainfo.json"
"relativePath":"gamess.nomadmetainfo.json"
},{
"relativePath":"atomic_data.nomadmetainfo.json"
"relativePath":"fplo.nomadmetainfo.json"
},{
"relativePath":"cp2k_general.nomadmetainfo.json"
"relativePath":"amber.nomadmetainfo.json"
},{
"relativePath":"phonopy.nomadmetainfo.json"
"relativePath":"wien2k.nomadmetainfo.json"
},{
"relativePath":"dftb_plus.nomadmetainfo.json"
"relativePath":"cpmd.nomadmetainfo.json"
},{
"relativePath":"castep.nomadmetainfo.json"
"relativePath":"stats.nomadmetainfo.json"
},{
"relativePath":"dl_poly.nomadmetainfo.json"
"relativePath":"lib_atoms.nomadmetainfo.json"
},{
"relativePath":"siesta.nomadmetainfo.json"
"relativePath":"gaussian.nomadmetainfo.json"
},{
"relativePath":"abinit.nomadmetainfo.json"
"relativePath":"gpaw.nomadmetainfo.json"
},{
"relativePath":"repository.nomadmetainfo.json"
"relativePath":"smeagol.nomadmetainfo.json"
},{
"relativePath":"turbomole.nomadmetainfo.json"
"relativePath":"namd.nomadmetainfo.json"
},{
"relativePath":"lammps.nomadmetainfo.json"
"relativePath":"nwchem.nomadmetainfo.json"
},{
"relativePath":"crystal.nomadmetainfo.json"
"relativePath":"dl_poly.nomadmetainfo.json"
},{
"relativePath":"gromos.nomadmetainfo.json"
"relativePath":"dmol3.nomadmetainfo.json"
},{
"relativePath":"octopus_autogenerated.nomadmetainfo.json"
"relativePath":"cp2k.nomadmetainfo.json"
},{
"relativePath":"nwchem.nomadmetainfo.json"
"relativePath":"fplo_temporaries.nomadmetainfo.json"
},{
"relativePath":"elk.nomadmetainfo.json"
"relativePath":"quantum_espresso.nomadmetainfo.json"
},{
"relativePath":"tinker.nomadmetainfo.json"
"relativePath":"qbox.nomadmetainfo.json"
},{
"relativePath":"fplo_input_autogenerated.nomadmetainfo.json"
"relativePath":"dftb_plus.nomadmetainfo.json"
},{
"relativePath":"gpaw.nomadmetainfo.json"
"relativePath":"exciting.nomadmetainfo.json"
},{
"relativePath":"gamess.nomadmetainfo.json"
"relativePath":"cp2k_general.nomadmetainfo.json"
},{
"relativePath":"fhi_aims.nomadmetainfo.json"
"relativePath":"fplo_input_autogenerated.nomadmetainfo.json"
},{
"relativePath":"namd.nomadmetainfo.json"
"relativePath":"abinit.nomadmetainfo.json"
},{
"relativePath":"amber.nomadmetainfo.json"
"relativePath":"openkim.nomadmetainfo.json"
},{
"relativePath":"elastic.nomadmetainfo.json"
"relativePath":"public.nomadmetainfo.json"
},{
"relativePath":"cpmd_general.nomadmetainfo.json"
"relativePath":"abinit_autogenerated.nomadmetainfo.json"
},{
"relativePath":"exciting.nomadmetainfo.json"
"relativePath":"octopus_autogenerated.nomadmetainfo.json"
},{
"relativePath":"dmol3.nomadmetainfo.json"
"relativePath":"common.nomadmetainfo.json"
},{
"relativePath":"fplo_temporaries.nomadmetainfo.json"
"relativePath":"onetep.nomadmetainfo.json"
},{
"relativePath":"wien2k.nomadmetainfo.json"
"relativePath":"octopus.nomadmetainfo.json"
},{
"relativePath":"abinit_autogenerated.nomadmetainfo.json"
"relativePath":"siesta.nomadmetainfo.json"
},{
"relativePath":"public.nomadmetainfo.json"
"relativePath":"repository.nomadmetainfo.json"
},{
"relativePath":"atk.nomadmetainfo.json"
"relativePath":"lammps.nomadmetainfo.json"
},{
"relativePath":"charmm.nomadmetainfo.json"
"relativePath":"gromacs.nomadmetainfo.json"
},{
"relativePath":"siesta_autogenerated.nomadmetainfo.json"
"relativePath":"castep.nomadmetainfo.json"
},{
"relativePath":"onetep.nomadmetainfo.json"
"relativePath":"all.nomadmetainfo.json"
},{
"relativePath":"gulp.nomadmetainfo.json"
"relativePath":"crystal.nomadmetainfo.json"
},{
"relativePath":"smeagol.nomadmetainfo.json"
"relativePath":"gromos.nomadmetainfo.json"
},{
"relativePath":"siesta_autogenerated.nomadmetainfo.json"
}],
"metaInfos":[{
"name":"number_of_single_configurations",
......
......@@ -50,10 +50,10 @@
},{
"name":"atom_species",
"description":"Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms).",
"description_for_query":"List of atomic symbols or numbers present in the calculated system",
"superNames":["section_topology","derived_quantity"],
"dtypeStr":"i",
"repeats":true
"repeats":true,
"meta_query_description":"List of atomic symbols or numbers present in the calculated system"
},{
"name":"atom_to_molecule",
"description":"(deprecated) Table mapping atom to molecules: the first column is the index of the molecule and the second column the index of the atom, signifying that the atom in the second column belongs to the molecule in the first column in the same row.",
......
This source diff could not be displayed because it is too large. You can view the blob instead.
......@@ -4,10 +4,10 @@
"description":"meta info used by the FPLO parser, all names are expected to start with x_fplo_",
"dependencies":[{
"relativePath":"public.nomadmetainfo.json"
},{
"relativePath":"common.nomadmetainfo.json"
},{
"relativePath":"fplo_input_autogenerated.nomadmetainfo.json"
},{
"relativePath":"common.nomadmetainfo.json"
},{
"relativePath":"fplo_temporaries.nomadmetainfo.json"
}],
......
......@@ -141,6 +141,11 @@
"description":"The name of the meta_info_entry with meta_type *type-section*. It is required, for *type-value* and optional for type-section. It is what structures the data.",
"superNames":["meta_info_entry"],
"dtypeStr":"C"
},{
"name":"meta_query_description",
"description":"Description of the field to be shown instead of meta_description when this field is used for querying",
"superNames":["meta_info_entry"],
"dtypeStr":"C"
},{
"name":"meta_query_enum",
"kindStr":"type_section",
......
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the OpenKIM parser, all names are expected to start with x_openkim_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "build date as string",
"dtypeStr": "C",
"name": "openkim_build_date",
"shape": [],
"superNames": [
"program_info"
]
}, {
"description": "date of last modification of the source as string",
"dtypeStr": "C",
"name": "openkim_src_date",
"shape": [],
"superNames": [
"program_info"
]
}, {
"description": "reference to the atom kinds of each atom",
"dtypeStr": "r",
"name": "x_openkim_atom_kind_refs",
"referencedSections": [
"section_method_atom_kind"
],
"shape": [
"number_of_atoms"
],
"superNames": [
"section_method"
]
}]
"type":"nomad_meta_info_1_0",
"name":"openkim",
"description":"meta info used by the Openkim parser, all names are expected to start with x_openkim_",
"dependencies":[{
"relativePath":"common.nomadmetainfo.json"
},{
"relativePath":"public.nomadmetainfo.json"
}],
"metaInfos":[{
"name":"openkim_build_date",
"description":"build date as string",
"superNames":["section_run","program_info"],
"dtypeStr":"C"
},{
"name":"openkim_src_date",
"description":"date of last modification of the source as string",
"superNames":["section_run","program_info"],
"dtypeStr":"C"
},{
"name":"x_openkim_atom_kind_refs",
"description":"reference to the atom kinds of each atom",
"superNames":["section_method"],
"dtypeStr":"r",
"shape":["number_of_atoms"],
"referencedSections":["section_method_atom_kind"]
}]
}
......@@ -392,7 +392,7 @@
"repeats":true
},{
"name":"calculation_uploader_name",
"description":"Name of the uploader of this calculation, given as <first_name last_name>",
"description":"Name of the uploader of this calculation, given as 'firstName lastName'",
"superNames":["section_calculation_info"],
"dtypeStr":"C",
"repeats":true
......@@ -555,9 +555,9 @@
},{
"name":"electronic_structure_method",
"description":"Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).",
"description_for_query":"String identifying (one of) the electronic structre method used in the calculation.",
"superNames":["section_method","settings_xc"],
"dtypeStr":"C"
"dtypeStr":"C",
"meta_query_description":"String identifying (one of) the electronic structre method used in the calculation."
},{
"name":"embedded_system",
"description":"Is the system embedded into a host geometry?.",
......@@ -2764,9 +2764,9 @@
},{
"name":"system_composition",
"description":"Composition, i.e. cumulative chemical formula with atoms ordered by decreasing atomic number Z.",
"description_for_query":"Chemical composition, given as element name followed by its stoichiometric number, in any order. E.g., H2O or OH2 gives the same result. Note that the formula reflects the exact content of the simulation cell, so, two water molecules would have H2O4 as system_composition. For scale invariant formulas see system_reweighted_composition.",
"superNames":["section_system","derived_quantity"],
"dtypeStr":"C"
"dtypeStr":"C",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. E.g., H2O or OH2 gives the same result. Note that the formula reflects the exact content of the simulation cell, so, two water molecules would have H2O4 as system_composition. For scale invariant formulas see system_reweighted_composition."
},{
"name":"system_configuration_consistent",
"description":"Flag set is the configuration is consistent",
......@@ -2780,9 +2780,9 @@
},{
"name":"system_reweighted_composition",
"description":"Composition, i.e. cumulative chemical with atoms ordered by decreasing atomic number Z reweighted so that the sum is close to 100, and values are rounded up, and are stable (i.e. it is a fixed point).",
"description_for_query":"Chemical composition, given as element name followed by its stoichiometric number, in any order. This formula is scale invariant, with respect to the number of atoms in the simulation cell. E.g., H2O yields systems where only one water molecule is present, as well as 64.",
"superNames":["section_system","derived_quantity"],
"dtypeStr":"C"
"dtypeStr":"C",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. This formula is scale invariant, with respect to the number of atoms in the simulation cell. E.g., H2O yields systems where only one water molecule is present, as well as 64."
},{
"name":"system_to_system_kind",
"description":"String defining the relationship between the referenced section_system and the present section_system. Often systems are connected for example if a phonon calculation using finite differences is performed the force ealuation is done in a larger supercell but properties such as the phonon band structure are still calculated for the primitive cell. Hence, the need of keeping track of these connected systems. The referenced system is identified via system_to_system_ref.",
......@@ -2796,7 +2796,7 @@
"referencedSections":["section_system"]
},{
"name":"system_type",
"description":"Type of the system. Allowed values are: 2D, Atom, Bulk, Molecule/Cluster, Polymer, Surface.",
"description":"Type of the system.",
"superNames":["section_system","derived_quantity"],
"dtypeStr":"C",
"values":{
......
......@@ -9,5 +9,6 @@
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"int",
"meta_repeats":true
"meta_repeats":true,
"meta_query_description":"List of atomic symbols or numbers present in the calculated system"
}
......@@ -2,7 +2,8 @@
"meta_name":"meta_query_description",
"meta_type":"type-value",
"meta_description":[
"Description of the field to be shown instead of meta_description when this field is used for querying"],
"Description of the field to be shown instead of meta_description when this ",
"field is used for querying"],
"meta_parent_section":"meta_info_entry",
"meta_data_type":"string"
}
......@@ -8,9 +8,9 @@
"same method. The allowed strings are given in the [electronic structure method ",
"wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/",
"electronic-structure-method)."],
"meta_query_description":"String identifying (one of) the electronic structre method used in the calculation.",
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_xc"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_query_description":"String identifying (one of) the electronic structre method used in the calculation."
}
......@@ -4,9 +4,9 @@
"meta_description":[
"Composition, i.e. cumulative chemical formula with atoms ordered by decreasing ",
"atomic number Z."],
"meta_query_description":"String identifying (one of) the electronic structre method used in the calculation.",
"meta_parent_section":"section_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. E.g., H2O or OH2 gives the same result. Note that the formula reflects the exact content of the simulation cell, so, two water molecules would have H2O4 as system_composition. For scale invariant formulas see system_reweighted_composition."
}
......@@ -2,7 +2,6 @@
"meta_name":"system_configuration_consistent",
"meta_type":"type-value",
"meta_description":"Flag set is the configuration is consistent",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. This formula is scale invariant, with respect to the number of atoms in the simulation cell. E.g., H2O yields systems where only one water molecule is present, as well as 64.",
"meta_parent_section":"section_system",
"meta_abstract_types":[
"derived_quantity"],
......
......@@ -8,5 +8,6 @@
"meta_parent_section":"section_system",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_query_description":"Chemical composition, given as element name followed by its stoichiometric number, in any order. This formula is scale invariant, with respect to the number of atoms in the simulation cell. E.g., H2O yields systems where only one water molecule is present, as well as 64."
}
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