Commit f5864a75 authored by Sommerregen's avatar Sommerregen
Browse files

Merge branch 'master' of https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info...

Merge branch 'master' of https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info into feature/metadata-descriptions
parents 9bbc41c0 1e2c8815
......@@ -67,6 +67,8 @@
"relativePath": "orca.nomadmetainfo.json"
}, {
"relativePath": "fplo.nomadmetainfo.json"
}, {
"relativePath": "mopac.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
......@@ -6,5 +6,37 @@
}, {
"relativePath": "common.nomadmetainfo.json"
}],
"metaInfos": [ ]
"metaInfos": [ {
"description": "Friction coeffient used in Langevin dynamics",
"dtypeStr": "f",
"name": "x_asap_langevin_friction",
"shape": [],
"superNames": [
"section_sampling_method"
]
}, {
"description": "Maxstep in Angstrom for geometry optimization",
"dtypeStr": "f",
"name": "x_asap_maxstep",
"shape": [],
"superNames": [
"section_sampling_method"
]
}, {
"description": "Temperature used in molecular-dynamics",
"dtypeStr": "f",
"name": "x_asap_temperature",
"shape": [],
"superNames": [
"section_sampling_method"
]
}, {
"description": "Timestep in molecular dynamics",
"dtypeStr": "f",
"name": "x_asap_timestep",
"shape": [],
"superNames": [
"section_sampling_method"
]
}]
}
......@@ -81,6 +81,12 @@
"superNames": ["section_single_configuration_calculation"],
"dtypeStr": "f",
"shape": []
},{
"description": "-",
"name": "x_dftbp_force_max_mov",
"superNames": ["section_single_configuration_calculation"],
"dtypeStr": "f",
"shape": []
},{
"description": "-",
"name": "energy_total",
......
......@@ -7,6 +7,8 @@
"relativePath": "meta_types.nomadmetainfo.json"
}, {
"relativePath": "fplo.temporaries.nomadmetainfo.json"
}, {
"relativePath": "fplo.input.autogenerated.nomadmetainfo.json"
}],
"metaInfos": [
{
......
......@@ -435,6 +435,42 @@
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_prim_cell_alpha",
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_prim_cell_beta",
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_prim_cell_gamma",
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_prim_cell_a",
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_prim_cell_b",
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_prim_cell_c",
"superNames": [ "section_system" ],
"dtypeStr": "f",
"shape": []
}, {
"description": "grrr",
"name": "x_gulp_pbc",
......
......@@ -6,5 +6,29 @@
}, {
"relativePath": "common.nomadmetainfo.json"
}],
"metaInfos": [ ]
"metaInfos": [ {
"description": "Final heat of formation",
"dtypeStr": "f",
"name": "x_mopac_fhof",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Mopac keyword line (it controls the calculation)",
"dtypeStr": "C",
"name": "x_mopac_keyword_line",
"shape": [],
"superNames": [
"section_method"
]
}, {
"description": "Mopac method, i.e. PM7, AM1, etc..",
"dtypeStr": "C",
"name": "x_mopac_method",
"shape": [],
"superNames": [
"section_method"
]
}]
}
{
"type": "nomad_meta_info_1_0",
"description": "Phonopy meta info, not specific to any code",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Amplitude of the atom diplacement for the phonopy supercell",
"dtypeStr": "f",
"name": "x_phonopy_displacement",
"shape": [],
"superNames": [
"x_phonopy_input"
],
"units": "m"
}, {
"description": "Information about properties that concern phonopy calculations.",
"kindStr": "type_abstract_document_content",
"name": "x_phonopy_input",
"superNames": [
"section_method"
]
}, {
"description": "Original cell from which the supercell for the DFT calculations was constructed",
"dtypeStr": "r",
"name": "x_phonopy_original_system_ref",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Symmetry threshold for the space group identification of the crystal for which the vibrational properties are to be calculated",
"dtypeStr": "f",
"name": "x_phonopy_symprec",
"shape": [],
"superNames": [
"x_phonopy_input"
],
"units": "m"
}]
}
......@@ -1753,6 +1753,30 @@
"units": "N"
},
{
"description": "Helmholz free energy per unit cell at constant volume.",
"dtypeStr": "f",
"name": "helmholz_free_energy",
"shape": [
"number_of_thermodynamical_property_values"
],
"superNames": [
"section_thermodynamical_properties"
],
"units": "J"
}, {
"description": "The matrix with the second derivative with respect to atom displacements",
"dtypeStr": "f",
"name": "hessian_matrix",
"shape": [
"number_of_atoms",
"number_of_atoms",
3,
3
],
"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",
......@@ -1777,7 +1801,7 @@
]
},
{
"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.",
"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.",
"dtypeStr": "r",
"name": "mapping_section_basis_set_cell_dependent",
"referencedSections": [
......@@ -2252,8 +2276,16 @@
"superNames": [
"section_frame_sequence"
]
},
{
}, {
"description": "Number of thermal properties values.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_thermodynamical_property_values",
"shape": [],
"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",
......@@ -2512,8 +2544,26 @@
"superNames": [
"section_sampling_method"
]
},
{
}, {
"description": "Order up to 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",
"dtypeStr": "i",
"name": "SC_matrix",
"shape": [
3,
3
],
"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",
......@@ -2642,7 +2692,7 @@
]
},
{
"description": "Section collecting some user-defined quantities evaluated along a sequence of frame.",
"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.",
"kindStr": "type_section",
"name": "section_frame_sequence_user_quantity",
"superNames": [
......@@ -2777,8 +2827,14 @@
"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",
......@@ -3240,6 +3296,38 @@
"section_system"
]
},
{
"description": "Method used to calculate the thermodynamic quantities. Valid values are harmonic",
"dtypeStr": "C",
"name": "thermodynamical_properties_calculation_method",
"superNames": [
"section_thermodynamical_properties"
]
},
{
"description": "Heat capacity per cell unit at constant volume",
"dtypeStr": "f",
"name": "thermodynamical_property_heat_capacity_C_v",
"shape": [
"number_of_thermodynamical_property_values"
],
"superNames": [
"section_thermodynamical_properties"
],
"units": "J*K**(-1)"
},
{
"description": "Temperatures at which properties such as the Helmholtz free energy are calculated",
"dtypeStr": "f",
"name": "thermodynamical_property_temperature",
"shape": [
"number_of_thermodynamical_property_values"
],
"superNames": [
"section_thermodynamical_properties"
],
"units": "K"
},
{
"description": "Stores the wall-clock time needed for a calculation using calculation_method_current. Basically, it tracks the real time that has been elapsed from start to end.",
"dtypeStr": "f",
......@@ -3495,6 +3583,18 @@
"settings_van_der_Waals"
]
},
{
"description": "Vibrational free energy per unit cell at constant volume. It does not contain the ",
"dtypeStr": "f",
"name": "vibrational_free_energy_at_constant_volume",
"shape": [
"number_of_thermodynamical_property_values"
],
"superNames": [
"section_thermodynamical_properties"
],
"units": "J"
},
{
"derived": true,
"description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional and related quantities (e.g., forces).\n\nIt is a unique short name obtained by combining the data stored in section_XC_functionals, more specifically by combining different XC_functional_name as described in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).",
......
......@@ -413,7 +413,7 @@
"superNames": [
"section_scf_iteration"
],
"units": "Ry"
"units": "J"
}, {
"description": "number of electrons",
"dtypeStr": "f",
......
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