@mat3ra/esse 2025.5.13-0 → 2025.5.16-1

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Files changed (51) hide show
  1. package/dist/js/esse/JSONSchemasGenerator.js +10 -2
  2. package/dist/js/esse/utils.js +6 -0
  3. package/dist/js/example/apse/materials/builders/slab/pymatgen/parameters.json +6 -0
  4. package/dist/js/example/material/builders/base/selector_parameters.json +3 -0
  5. package/dist/js/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +6 -0
  6. package/dist/js/example/materials_category/defects/configuration.json +130 -0
  7. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +138 -0
  8. package/dist/js/schema/apse/materials/builders/slab/pymatgen/parameters.json +33 -0
  9. package/dist/js/schema/element.json +120 -2
  10. package/dist/js/schema/enums/chemical_elements.json +267 -0
  11. package/dist/js/schema/material/builders/base/selector_parameters.json +15 -0
  12. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +33 -0
  13. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +159 -0
  14. package/dist/js/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  15. package/dist/js/schema/material/reusable/slab/number_of_layers.json +1 -1
  16. package/dist/js/schema/material/reusable/slab/termination.json +130 -2
  17. package/dist/js/schema/material/reusable/slab/vacuum.json +1 -1
  18. package/dist/js/schema/material.json +133 -2
  19. package/dist/js/schema/materials_category/defects/configuration.json +772 -0
  20. package/dist/js/schema/materials_category/defects/enums/point_defect_type.json +11 -0
  21. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +919 -0
  22. package/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json +135 -4
  23. package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +133 -2
  24. package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json +133 -2
  25. package/dist/js/schema/properties_directory/structural/basis.json +133 -2
  26. package/dist/js/schemas.json +1 -1
  27. package/dist/js/types.d.ts +836 -217
  28. package/example/apse/materials/builders/slab/pymatgen/parameters.json +6 -0
  29. package/example/material/builders/base/selector_parameters.json +3 -0
  30. package/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +6 -0
  31. package/example/materials_category/defects/configuration.json +5 -0
  32. package/example/materials_category/defects/zero_dimensional/point/configuration.json +11 -0
  33. package/package.json +1 -1
  34. package/schema/apse/materials/builders/slab/pymatgen/parameters.json +33 -0
  35. package/schema/definitions/chemical_elements.json +144 -0
  36. package/schema/element.json +1 -2
  37. package/schema/material/builders/base/selector_parameters.json +15 -0
  38. package/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +12 -0
  39. package/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +12 -0
  40. package/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  41. package/schema/material/reusable/slab/number_of_layers.json +1 -1
  42. package/schema/material/reusable/slab/termination.json +11 -2
  43. package/schema/material/reusable/slab/vacuum.json +1 -1
  44. package/schema/materials_category/defects/configuration.json +21 -0
  45. package/schema/materials_category/defects/zero_dimensional/point/configuration.json +30 -0
  46. package/schema/materials_category/defects/zero_dimensional/point/enums/type.json +11 -0
  47. package/schema/properties_directory/structural/basis/atomic_element.json +6 -1
  48. package/src/js/esse/JSONSchemasGenerator.ts +11 -1
  49. package/src/js/esse/utils.ts +8 -2
  50. package/dist/js/schema/material/reusable/slab/enums.json +0 -11
  51. package/schema/material/reusable/slab/enums.json +0 -11
package/dist/js/schema/material.json CHANGED
@@ -41,8 +41,139 @@
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  ],
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  "properties": {
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  "value": {
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- "type": "string",
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- "description": "value of this entry"
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+ "description": "All elements, including extra elements",
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+ "anyOf": [
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+ {
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+ "enum": [
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+ "H",
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+ "He",
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+ "Li",
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+ "Be",
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+ "B",
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+ "C",
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+ "N",
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+ "O",
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+ "F",
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+ "Ne",
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+ "Na",
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+ "Mg",
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+ "Al",
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+ "Si",
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+ "P",
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+ "S",
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+ "Cl",
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+ "Ar",
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+ "K",
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+ "Ca",
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+ "Sc",
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+ "Ti",
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+ "V",
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+ "Cr",
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+ "Mn",
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+ "Fe",
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+ "Co",
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+ "Ni",
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+ "Cu",
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+ "Zn",
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+ "Ga",
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+ "Ge",
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+ "As",
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+ "Se",
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+ "Br",
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+ "Kr",
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+ "Rb",
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+ "Sr",
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+ "Y",
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+ "Zr",
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+ "Nb",
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+ "Mo",
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+ "Tc",
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+ "Ru",
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+ "Rh",
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+ "Pd",
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+ "Ag",
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+ "Cd",
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+ "In",
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+ "Sn",
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+ "Sb",
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+ "Te",
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+ "I",
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+ "Xe",
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+ "Cs",
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+ "Ba",
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+ "La",
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+ "Ce",
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+ "Pr",
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+ "Nd",
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+ "Pm",
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+ "Sm",
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+ "Eu",
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+ "Gd",
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+ "Tb",
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+ "Dy",
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+ "Ho",
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+ "Er",
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+ "Tm",
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+ "Yb",
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+ "Lu",
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+ "Hf",
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+ "Ta",
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+ "W",
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+ "Re",
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+ "Os",
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+ "Ir",
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+ "Pt",
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+ "Au",
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+ "Hg",
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+ "Tl",
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+ "Pb",
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+ "Bi",
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+ "Po",
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+ "At",
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+ "Rn",
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+ "Fr",
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+ "Ra",
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+ "Ac",
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+ "Th",
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+ "Pa",
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+ "U",
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+ "Np",
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+ "Pu",
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+ "Am",
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+ "Cm",
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+ "Bk",
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+ "Cf",
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+ "Es",
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+ "Fm",
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+ "Md",
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+ "No",
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+ "Lr",
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+ "Rf",
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+ "Db",
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+ "Sg",
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+ "Bh",
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+ "Hs",
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+ "Mt",
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+ "Ds",
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+ "Rg",
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+ "Cn",
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+ "Nh",
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+ "Fl",
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+ "Mc",
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+ "Lv",
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+ "Ts",
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+ "Og"
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+ ]
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+ },
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+ {
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+ "description": "Extra elements, used for convenience purposed",
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+ "enum": [
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+ "X",
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+ "Vac"
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+ ]
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+ }
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+ ],
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+ "type": "string"
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  },
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  "id": {
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  "description": "integer id of this entry",