@mat3ra/esse 2025.1.27-0 → 2025.4.3-0

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.
Files changed (32) hide show
  1. package/.pre-commit-config.yaml +3 -2
  2. package/dist/js/schema/core/primitive/integer_positive_single_digit.json +8 -0
  3. package/dist/js/schema/definitions/constants.json +52 -0
  4. package/dist/js/schema/definitions/units.json +41 -5
  5. package/dist/js/schema/element.json +4 -5
  6. package/dist/js/schema/material.json +35 -66
  7. package/dist/js/schema/properties_directory/elemental/atomic_radius.json +4 -5
  8. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +4 -5
  9. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +2 -10
  10. package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +2 -10
  11. package/dist/js/schema/properties_directory/structural/basis/atomic_coordinates.json +4 -5
  12. package/dist/js/schema/properties_directory/structural/basis/atomic_label.json +19 -0
  13. package/dist/js/schema/properties_directory/structural/basis.json +19 -50
  14. package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json +12 -6
  15. package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +4 -5
  16. package/dist/js/schema/properties_directory/structural/lattice/type_enum.json +3 -2
  17. package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json +3 -2
  18. package/dist/js/schema/properties_directory/structural/lattice.json +16 -16
  19. package/dist/js/schemas.json +1 -1
  20. package/dist/js/types.d.ts +66 -110
  21. package/package.json +1 -1
  22. package/schema/core/primitive/integer_positive_single_digit.json +8 -0
  23. package/schema/definitions/constants.json +52 -0
  24. package/schema/definitions/units.json +41 -5
  25. package/schema/properties_directory/non-scalar/band_structure.json +1 -1
  26. package/schema/properties_directory/non-scalar/phonon_dispersions.json +1 -1
  27. package/schema/properties_directory/structural/basis/atomic_label.json +15 -0
  28. package/schema/properties_directory/structural/basis.json +12 -20
  29. package/schema/properties_directory/structural/lattice/lattice_bravais.json +7 -10
  30. package/schema/properties_directory/structural/lattice/type_enum.json +3 -2
  31. package/schema/properties_directory/structural/lattice/type_extended_enum.json +3 -2
  32. package/schema/properties_directory/structural/lattice.json +1 -8
package/dist/js/schema/properties_directory/structural/lattice.json CHANGED
@@ -13,11 +13,6 @@
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  "type"
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  ],
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  "properties": {
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- "name": {
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- "enum": [
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- "lattice"
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- ]
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- },
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  "vectors": {
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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "lattice explicit unit",
@@ -37,15 +32,14 @@
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  "enum": [
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  "km",
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  "m",
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- "pm",
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+ "cm",
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+ "mm",
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+ "um",
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  "nm",
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  "angstrom",
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  "a.u.",
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  "bohr",
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- "fractional",
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- "crystal",
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- "cartesian",
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- "alat"
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+ "pm"
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  ]
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  },
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  "a": {
@@ -82,7 +76,7 @@
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  },
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  "type": {
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "lattice type schema",
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+ "title": "lattice type enum",
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  "type": "string",
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  "enum": [
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  "CUB",
@@ -99,24 +93,30 @@
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  "TRI",
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  "MCLC",
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  "RHL"
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- ]
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+ ],
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+ "default": "TRI"
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  },
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  "units": {
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+ "title": "Lattice units schema",
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  "type": "object",
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+ "default": {
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+ "length": "angstrom",
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+ "angle": "degree"
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+ },
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  "properties": {
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  "length": {
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- "type": "string",
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  "enum": [
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  "angstrom",
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  "bohr"
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- ]
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+ ],
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+ "default": "angstrom"
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  },
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  "angle": {
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- "type": "string",
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  "enum": [
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  "degree",
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  "radian"
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- ]
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+ ],
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+ "default": "degree"
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  }
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  }
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  },