@mat3ra/esse 2025.4.3-0 → 2025.4.15-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/example/core/reusable/band_gap.json +1 -1
- package/dist/js/example/methods_directory/physical/psp/file.json +20 -1
- package/dist/js/example/methods_directory/physical/psp.json +20 -1
- package/dist/js/example/properties_directory/non_scalar/band_gaps.json +2 -2
- package/dist/js/example/properties_directory/workflow/convergence/electronic.json +1 -1
- package/dist/js/schema/core/reusable/band_gap.json +1 -1
- package/dist/js/schema/core/reusable/energy.json +1 -1
- package/dist/js/schema/core/reusable/energy_accuracy_levels.json +32 -0
- package/dist/js/schema/core/reusable/scalar_with_accuracy_levels.json +24 -0
- package/dist/js/schema/definitions/units.json +2 -2
- package/dist/js/schema/element.json +1 -1
- package/dist/js/schema/methods_directory/physical/psp/file.json +77 -0
- package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +77 -0
- package/dist/js/schema/methods_directory/physical/psp.json +77 -0
- package/dist/js/schema/properties_directory/elemental/ionization_potential.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/band_structure.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +1 -1
- package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +1 -1
- package/dist/js/schema/properties_directory/scalar/electron_affinity.json +1 -1
- package/dist/js/schema/properties_directory/scalar/fermi_energy.json +1 -1
- package/dist/js/schema/properties_directory/scalar/formation_energy.json +1 -1
- package/dist/js/schema/properties_directory/scalar/ionization_potential.json +1 -1
- package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +1 -1
- package/dist/js/schema/properties_directory/scalar/surface_energy.json +1 -1
- package/dist/js/schema/properties_directory/scalar/total_energy.json +1 -1
- package/dist/js/schema/properties_directory/scalar/total_force.json +1 -1
- package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +1 -1
- package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +1 -1
- package/dist/js/schema/properties_directory/structural/atomic_forces.json +1 -1
- package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +1 -1
- package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +1 -1
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +177 -26
- package/example/core/reusable/band_gap.json +1 -1
- package/example/methods_directory/physical/psp/file.json +20 -1
- package/example/properties_directory/non-scalar/band_gaps.json +2 -2
- package/example/properties_directory/workflow/convergence/electronic.json +1 -1
- package/package.json +29 -29
- package/schema/core/reusable/energy_accuracy_levels.json +23 -0
- package/schema/core/reusable/scalar_with_accuracy_levels.json +25 -0
- package/schema/definitions/units.json +2 -2
- package/schema/methods_directory/physical/psp/file_data_item.json +21 -0
- package/schema/properties_directory/workflow/convergence/electronic.json +1 -1
- package/schema/properties_directory/workflow/convergence/ionic.json +1 -1
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"name": "pseudopotential",
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"source": "dojo-oncv",
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"$id": "core/reusable/energy-accuracy-levels",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
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"accuracy_level": {
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"title": "Reusable schema for scalar values with accuracy levels",
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"description": "Suggested cutoff values for wave function and charge density.",
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"additionalProperties": false,
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"description": "Energy cutoff values for wavefunction plane wave expansion.",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
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"description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
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"accuracy_level": {
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"description": "Accuracy level determines suggested scalar value.",
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"density": {
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"description": "Energy cutoff values for charge density plane wave expansion.",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
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"density": {
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330
|
+
"description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
|
|
331
|
+
"type": "string",
|
|
332
|
+
"enum": [
|
|
333
|
+
"Ry"
|
|
334
|
+
]
|
|
335
|
+
},
|
|
336
|
+
"accuracy_level": {
|
|
337
|
+
"description": "Accuracy level determines suggested scalar value.",
|
|
338
|
+
"type": "string",
|
|
339
|
+
"enum": [
|
|
340
|
+
"standard",
|
|
341
|
+
"low",
|
|
342
|
+
"high"
|
|
343
|
+
]
|
|
344
|
+
},
|
|
345
|
+
"value": {
|
|
346
|
+
"type": "number"
|
|
347
|
+
}
|
|
348
|
+
}
|
|
349
|
+
}
|
|
350
|
+
},
|
|
351
|
+
"density": {
|
|
352
|
+
"type": "array",
|
|
353
|
+
"description": "Energy cutoff values for charge density plane wave expansion.",
|
|
354
|
+
"items": {
|
|
355
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
356
|
+
"title": "Reusable schema for energy value with unit corresponding to a specific accuracy level, e.g., used for suggested wavefunction and charge density cutoffs",
|
|
357
|
+
"type": "object",
|
|
358
|
+
"required": [
|
|
359
|
+
"accuracy_level",
|
|
360
|
+
"unit",
|
|
361
|
+
"value"
|
|
362
|
+
],
|
|
363
|
+
"properties": {
|
|
364
|
+
"unit": {
|
|
365
|
+
"description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
|
|
366
|
+
"type": "string",
|
|
367
|
+
"enum": [
|
|
368
|
+
"Ry"
|
|
369
|
+
]
|
|
370
|
+
},
|
|
371
|
+
"accuracy_level": {
|
|
372
|
+
"description": "Accuracy level determines suggested scalar value.",
|
|
373
|
+
"type": "string",
|
|
374
|
+
"enum": [
|
|
375
|
+
"standard",
|
|
376
|
+
"low",
|
|
377
|
+
"high"
|
|
378
|
+
]
|
|
379
|
+
},
|
|
380
|
+
"value": {
|
|
381
|
+
"type": "number"
|
|
382
|
+
}
|
|
383
|
+
}
|
|
384
|
+
}
|
|
385
|
+
}
|
|
386
|
+
}
|
|
310
387
|
}
|
|
311
388
|
}
|
|
312
389
|
},
|