@mat3ra/esse 2026.3.25-0 → 2026.3.29-0
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/properties_directory/scalar/thermal_correction_to_energy.json +5 -0
- package/dist/js/example/properties_directory/scalar/thermal_correction_to_enthalpy.json +5 -0
- package/dist/js/schema/core/reusable/band_gap.json +1 -0
- package/dist/js/schema/core/reusable/energy.json +1 -0
- package/dist/js/schema/definitions/units.json +1 -0
- package/dist/js/schema/element.json +1 -0
- package/dist/js/schema/properties_directory/elemental/ionization_potential.json +1 -0
- package/dist/js/schema/properties_directory/enum_options.json +2 -0
- package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/band_structure.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +1 -0
- package/dist/js/schema/properties_directory/scalar/electron_affinity.json +1 -0
- package/dist/js/schema/properties_directory/scalar/fermi_energy.json +1 -0
- package/dist/js/schema/properties_directory/scalar/formation_energy.json +1 -0
- package/dist/js/schema/properties_directory/scalar/homo_energy.json +1 -0
- package/dist/js/schema/properties_directory/scalar/ionization_potential.json +1 -0
- package/dist/js/schema/properties_directory/scalar/lumo_energy.json +1 -0
- package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +1 -0
- package/dist/js/schema/properties_directory/scalar/surface_energy.json +1 -0
- package/dist/js/schema/properties_directory/scalar/thermal_correction_to_energy.json +43 -0
- package/dist/js/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json +43 -0
- package/dist/js/schema/properties_directory/scalar/total_energy.json +1 -0
- package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +1 -0
- package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +1 -0
- package/dist/js/schema/property/holder.json +100 -0
- package/dist/js/schema/software_directory/modeling/lammps.json +76 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +108 -39
- package/example/properties_directory/scalar/thermal_correction_to_energy.json +5 -0
- package/example/properties_directory/scalar/thermal_correction_to_enthalpy.json +5 -0
- package/manifest/properties.yaml +12 -0
- package/package.json +18 -18
- package/schema/definitions/units.json +1 -0
- package/schema/properties_directory/enum_options.json +2 -0
- package/schema/properties_directory/scalar/thermal_correction_to_energy.json +21 -0
- package/schema/properties_directory/scalar/thermal_correction_to_enthalpy.json +21 -0
- package/schema/property/holder.json +6 -0
- package/schema/software_directory/modeling/lammps.json +40 -0
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{
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"$id": "properties-directory/scalar/thermal-correction-to-energy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Thermal correction to energy property schema",
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"$id": "properties-directory/scalar/thermal-correction-to-enthalpy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Thermal correction to enthalpy property schema",
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+
"type": "string"
|
|
27
|
+
},
|
|
28
|
+
"build": {
|
|
29
|
+
"enum": [
|
|
30
|
+
"GNU",
|
|
31
|
+
"Intel",
|
|
32
|
+
"CUDA"
|
|
33
|
+
],
|
|
34
|
+
"description": "Application build. e.g. VTST",
|
|
35
|
+
"type": "string"
|
|
36
|
+
},
|
|
37
|
+
"exec": {
|
|
38
|
+
"enum": [
|
|
39
|
+
"lmp"
|
|
40
|
+
]
|
|
41
|
+
},
|
|
42
|
+
"shortName": {
|
|
43
|
+
"description": "The short name of the application. e.g. qe",
|
|
44
|
+
"type": "string"
|
|
45
|
+
},
|
|
46
|
+
"isDefault": {
|
|
47
|
+
"description": "Whether the build is the default build",
|
|
48
|
+
"type": "boolean",
|
|
49
|
+
"default": false
|
|
50
|
+
},
|
|
51
|
+
"hasAdvancedComputeOptions": {
|
|
52
|
+
"description": "Whether advanced compute options are present",
|
|
53
|
+
"type": "boolean"
|
|
54
|
+
},
|
|
55
|
+
"isLicensed": {
|
|
56
|
+
"description": "Whether licensing is present",
|
|
57
|
+
"type": "boolean"
|
|
58
|
+
},
|
|
59
|
+
"_id": {
|
|
60
|
+
"description": "entity identity",
|
|
61
|
+
"type": "string"
|
|
62
|
+
},
|
|
63
|
+
"slug": {
|
|
64
|
+
"description": "entity slug",
|
|
65
|
+
"type": "string"
|
|
66
|
+
},
|
|
67
|
+
"systemName": {
|
|
68
|
+
"type": "string"
|
|
69
|
+
},
|
|
70
|
+
"schemaVersion": {
|
|
71
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
72
|
+
"type": "string",
|
|
73
|
+
"default": "2022.8.16"
|
|
74
|
+
}
|
|
75
|
+
}
|
|
76
|
+
}
|