common.nomadmetainfo.json 13.5 KB
Newer Older
1 2
{
  "type": "nomad_meta_info_1_0",
3
  "description": "Common meta info, not specific to any code",
4 5 6
  "dependencies": [ {
      "relativePath": "public.nomadmetainfo.json"
    }],
7
  "metaInfos": [ {
Luca's avatar
Luca committed
8
      "description": "Charge of each atom in the molecule.",
9 10
      "dtypeStr": "f",
      "name": "atom_in_molecule_charge",
11 12 13 14 15
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
Luca's avatar
Luca committed
16 17
      ],
      "units": "C"
18 19
    }, {
      "description": "Name (label) of each atom in the molecule.",
20 21
      "dtypeStr": "C",
      "name": "atom_in_molecule_name",
22 23 24 25 26 27 28
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
29 30 31 32 33 34
      "description": "Reference to the atom type of each atom in the molecule.",
      "dtypeStr": "r",
      "name": "atom_in_molecule_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
35 36 37 38 39 40 41
      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
42
      "description": "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.",
43 44 45 46 47 48 49
      "dtypeStr": "i",
      "name": "atom_to_molecule",
      "shape": [
        "number_of_topology_atoms",
        2
      ],
      "superNames": [
50
        "section_topology"
51 52
      ]
    }, {
53
      "description": "Charge of the atom type.",
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
54
      "dtypeStr": "f",
55
      "name": "atom_type_charge",
56 57 58
      "shape": [],
      "superNames": [
        "section_atom_type"
59 60
      ],
      "units": "C"
61
    }, {
62
      "description": "Mass of the atom type.",
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
63
      "dtypeStr": "f",
64 65 66 67
      "name": "atom_type_mass",
      "shape": [],
      "superNames": [
        "section_atom_type"
Chibani, Wael (wlc)'s avatar
Chibani, Wael (wlc) committed
68 69
      ],
      "units": "kg"
70
    }, {
71
      "description": "Name (label) of the atom type.",
72
      "dtypeStr": "C",
73
      "name": "atom_type_name",
74 75 76 77
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
78
    }, {
79 80 81
      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
      "dtypeStr": "i",
      "name": "constraint_atoms",
82
      "shape": [
83 84
        "number_of_constraints",
        "number_of_atoms_per_constraint"
85 86
      ],
      "superNames": [
87 88
        "section_constraint"
      ]
89
    }, {
90
      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
91
      "dtypeStr": "C",
92
      "name": "constraint_kind",
93 94
      "shape": [],
      "superNames": [
95 96 97 98 99 100 101 102 103
        "section_constraint"
      ]
    }, {
      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "constraint_parameters",
      "shape": [],
      "superNames": [
        "section_constraint"
104 105
      ]
    }, {
106
      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
107
      "dtypeStr": "i",
108
      "name": "interaction_atoms",
109
      "shape": [
110 111
        "number_of_interactions",
        "number_of_atoms_per_interaction"
112 113
      ],
      "superNames": [
114
        "section_interaction"
115
      ]
116
    }, {
117
      "description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
118
      "dtypeStr": "C",
119
      "name": "interaction_kind",
120 121
      "shape": [],
      "superNames": [
122
        "section_interaction"
123
      ]
124
    }, {
125 126 127 128
      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "interaction_parameters",
      "shape": [],
129
      "superNames": [
130
        "section_interaction"
131
      ]
132
    }, {
133 134 135
      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
      "dtypeStr": "i",
      "name": "molecule_constraint_atoms",
136
      "shape": [
137 138
        "number_of_molecule_constraints",
        "number_of_atoms_per_molecule_constraint"
139
      ],
140
      "superNames": [
141 142
        "section_molecule_constraint"
      ]
143
    }, {
144 145 146 147
      "description": "Short and unique name for this constraint type. Valid names are described in the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/constraint-kind).",
      "dtypeStr": "C",
      "name": "molecule_constraint_kind",
      "shape": [],
148
      "superNames": [
149
        "section_molecule_constraint"
150 151
      ]
    }, {
152 153 154 155
      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "molecule_constraint_parameters",
      "shape": [],
156
      "superNames": [
157
        "section_molecule_constraint"
158 159
      ]
    }, {
160 161 162
      "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_molecule.",
      "dtypeStr": "i",
      "name": "molecule_interaction_atoms",
163
      "shape": [
164 165
        "number_of_molecule_interactions",
        "number_of_atoms_per_molecule_interaction"
166
      ],
167
      "superNames": [
168
        "section_molecule_interaction"
169 170
      ]
    }, {
171 172 173 174
      "description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
      "dtypeStr": "C",
      "name": "molecule_interaction_kind",
      "shape": [],
175
      "superNames": [
176
        "section_molecule_interaction"
177 178
      ]
    }, {
179 180 181 182
      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
      "dtypeStr": "D",
      "name": "molecule_interaction_parameters",
      "shape": [],
183
      "superNames": [
184
        "section_molecule_interaction"
185
      ]
186
    }, {
187 188 189 190 191 192
      "description": "Mapping from molecules to molecule types.",
      "dtypeStr": "r",
      "name": "molecule_to_molecule_type_map",
      "referencedSections": [
        "section_molecule_type"
      ],
193
      "shape": [
194
        "number_of_topology_molecules"
195
      ],
196
      "superNames": [
197
        "section_topology"
198 199
      ]
    }, {
200
      "description": "Name of the molecule.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
201
      "dtypeStr": "C",
202
      "name": "molecule_type_name",
203
      "shape": [],
204
      "superNames": [
205
        "section_molecule_type"
206 207
      ]
    }, {
208 209 210 211
      "description": "Number of atoms in this molecule.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_in_molecule",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
212
      "shape": [],
213
      "superNames": [
214
        "section_molecule_type"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
215 216
      ]
    }, {
217
      "description": "Number of atoms involved in this constraint.",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
218
      "dtypeStr": "i",
219 220
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_constraint",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
221 222
      "shape": [],
      "superNames": [
223
        "section_constraint"
224 225
      ]
    }, {
226 227 228 229
      "description": "Number of atoms involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_interaction",
230 231
      "shape": [],
      "superNames": [
232
        "section_interaction"
233
      ]
234
    }, {
235 236 237 238
      "description": "Number of atoms, in this molecule, involved in this constraint.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_constraint",
239 240
      "shape": [],
      "superNames": [
241
        "section_molecule_constraint"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
242 243
      ]
    }, {
244 245 246 247
      "description": "Number of atoms, in this molecule, involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_interaction",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
248 249
      "shape": [],
      "superNames": [
250
        "section_molecule_interaction"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
251 252
      ]
    }, {
253 254 255 256
      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_constraints",
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
257 258
      "shape": [],
      "superNames": [
259
        "section_constraint"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
260
      ]
261
    }, {
262 263 264 265
      "description": "Number of interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_interactions",
266 267
      "shape": [],
      "superNames": [
268 269
        "section_interaction"
      ]
270
    }, {
271 272 273 274
      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_constraints",
275 276
      "shape": [],
      "superNames": [
277
        "section_molecule_constraint"
278
      ]
279
    }, {
280 281 282 283
      "description": "Number of bonded interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_interactions",
284
      "shape": [],
285
      "superNames": [
286
        "section_molecule_interaction"
287 288
      ]
    }, {
289 290 291 292
      "description": "Number of atoms in the system described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_atoms",
293 294
      "shape": [],
      "superNames": [
295
        "section_topology"
296 297
      ]
    }, {
298 299 300 301
      "description": "Number of molecules in the system, as described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_molecules",
302 303
      "shape": [],
      "superNames": [
304
        "section_topology"
305
      ]
306
    }, {
307 308 309
      "description": "Section describing a type of atom in the system.",
      "kindStr": "type_section",
      "name": "section_atom_type",
310
      "superNames": [
311
        "section_topology"
312
      ]
313
    }, {
314 315 316
      "description": "Section describing a constraint between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_constraint",
317
      "superNames": [
318 319
        "section_topology",
        "settings_constraint"
320 321
      ]
    }, {
322 323 324
      "description": "Section containing the description of a bonded interaction between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_interaction",
325
      "superNames": [
326 327
        "section_topology",
        "settings_interaction"
328
      ]
329
    }, {
330 331 332
      "description": "Section describing a constraint between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_constraint",
333
      "superNames": [
334 335
        "section_molecule_type",
        "settings_constraint"
336 337
      ]
    }, {
338 339 340
      "description": "Section describing a bonded interaction between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_interaction",
341
      "superNames": [
342 343
        "section_molecule_type",
        "settings_interaction"
344
      ]
345
    }, {
346 347 348
      "description": "Section describing a type of molecule in the system.",
      "kindStr": "type_section",
      "name": "section_molecule_type",
349
      "superNames": [
350
        "section_topology"
351
      ]
352
    }, {
353 354 355
      "description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
      "kindStr": "type_section",
      "name": "section_topology",
356
      "superNames": [
357
        "section_run"
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
358
      ]
359
    }, {
360
      "description": "Parameters of an atom within a molecule.",
361
      "kindStr": "type_abstract_document_content",
362
      "name": "settings_atom_in_molecule",
363
      "superNames": [
364
        "section_molecule_type"
365
      ]
366
    }, {
367
      "description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
368 369 370 371 372 373
      "dtypeStr": "C",
      "name": "topology_force_field_name",
      "shape": [],
      "superNames": [
        "section_topology"
      ]
374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404
    }, {
      "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_C_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.",
      "dtypeStr": "f",
      "name": "energy_X_mGGA_scaled",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).",
      "dtypeStr": "f",
      "name": "energy_X_mGGA",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
405
    }]
406
}