adding stats

parent 99dbf424
......@@ -73,6 +73,8 @@
"relativePath": "phonopy.nomadmetainfo.json"
}, {
"relativePath": "atomic_data.nomadmetainfo.json"
}, {
"relativePath": "stats.nomadmetainfo.json"
}],
"metaInfos": [ ]
}
{
"type": "nomad_meta_info_1_0",
"description": "meta info describing statistics, i.e. collected info",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "statistics on the calculation data either of a calculation or a group of calculations. All the values here should be collectable by merging various section_stats, to build a common section_stats. Reference to the single entries should normally be avoided. Try to keep the size of this limited, the goal should be that one could cache this in memory.",
"kindStr": "type_section",
"name": "section_stats",
"superNames": [
]
}, {
"description": "stats by atom number",
"kindStr": "type_section",
"name": "section_stats_per_atom",
"shape": [],
"superNames": [
"section_stats"
]
}, {
"description": "atom number of an atom present in the calculations, 0 is an undefined atom X",
"dtypeStr": "i",
"name": "stats_per_atom_atom_number",
"shape": [],
"superNames": [
"section_stats_per_atom"
]
}, {
"description": "stats by unreduced composition",
"kindStr": "type_section",
"name": "section_stats_per_composition",
"shape": [],
"superNames": [
"section_stats"
]
}, {
"description": "Chemical formula of the composition using chemical atom names in alphabetic order and the amount in the simulation cell if not 1.",
"dtypeStr": "C",
"name": "stats_per_composition_composition_formula",
"shape": [],
"superNames": [
"section_stats_per_composition"
]
}, {
"description": "number of section_single_configuration_calculation with the current composition",
"dtypeStr": "i64",
"name": "stats_per_composition_n_single_configuration_calculations",
"shape": [],
"superNames": [
"section_stats_per_composition"
]
}, {
"description": "stats by electronic structure value",
"kindStr": "type_section",
"name": "section_stats_per_electronic_structure_method",
"shape": [],
"superNames": [
"section_stats"
]
}, {
"description": "value of the electronic structure method",
"dtypeStr": "C",
"name": "stats_per_electronic_structure_method_value",
"shape": [],
"superNames": [
"section_stats_per_electronic_structure_method"
]
}, {
"description": "unique geometry ids and related statistics",
"kindStr": "type_section",
"name": "section_stats_per_geometry",
"superNames": [
"section_stats_per_composition"
]
}, {
"description": "geometry id, a checksum calculated using cell, atom position, and labels. This finds geometries that are trivially equivalent, geometries that are effectively equivalent might still have different ids.",
"dtypeStr": "i64",
"name": "stats_per_geometry_geometry_id",
"shape": [],
"superNames": [
"section_stats_per_geometry"
]
}, {
"description": "number of section_single_configuration_calculation that have the current geometry",
"dtypeStr": "i64",
"name": "stats_per_geometry_n_single_configuration_calculations",
"shape": [],
"superNames": [
"section_stats_per_geometry"
]
}, {
"description": "number of geometries (as defined by stats_per_geometry_geometry_id) with the current composition",
"dtypeStr": "i64",
"name": "stats_per_composition_n_geometries",
"shape": [],
"superNames": [
"section_stats_per_composition"
]
}, {
"description": "statistics per parser",
"kindStr": "type_section",
"name": "section_stats_per_parser",
"superNames": [
"section_stats"
]
}, {
"description": "Parser id of the current parser",
"dtypeStr": "C",
"name": "stats_per_parser_parser_id",
"shape": [],
"superNames": [
"section_stats_per_parser"
]
}, {
"description": "number of main files assigned to this parser",
"dtypeStr": "i64",
"name": "stats_per_parser_n_assigned",
"shape": [],
"superNames": [
"section_stats_per_parser"
]
}, {
"description": "number of main files sucessfully parsed",
"dtypeStr": "i64",
"name": "stats_per_parser_n_parsed",
"shape": [],
"superNames": [
"section_stats_per_parser"
]
}, {
"description": "number of main files that failed to be parsed",
"dtypeStr": "i64",
"name": "stats_per_parser_n_failed",
"shape": [],
"superNames": [
"section_stats_per_parser"
]
}, {
"description": "statistics per meta info",
"kindStr": "type_section",
"name": "section_stats_per_meta_info",
"superNames": [
"section_stats"
]
}, {
"description": "name of the meta info",
"dtypeStr": "C",
"name": "stats_per_meta_info_name",
"shape": [],
"superNames": [
"section_stats_per_parser"
]
}, {
"description": "number of values of that meta info",
"dtypeStr": "i64",
"name": "stats_per_meta_info_n_values",
"shape": [],
"superNames": [
"section_stats_per_parser"
]
}
]
}
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