@mat3ra/esse 2025.4.11-0 → 2025.4.17-0

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 (52) hide show
  1. package/dist/js/example/core/reusable/band_gap.json +1 -1
  2. package/dist/js/example/methods_directory/physical/psp/file.json +20 -1
  3. package/dist/js/example/methods_directory/physical/psp.json +20 -1
  4. package/dist/js/example/properties_directory/non_scalar/band_gaps.json +2 -2
  5. package/dist/js/example/properties_directory/workflow/convergence/electronic.json +1 -1
  6. package/dist/js/schema/core/reusable/band_gap.json +1 -1
  7. package/dist/js/schema/core/reusable/energy.json +1 -1
  8. package/dist/js/schema/core/reusable/energy_accuracy_levels.json +32 -0
  9. package/dist/js/schema/core/reusable/scalar_with_accuracy_levels.json +24 -0
  10. package/dist/js/schema/definitions/units.json +2 -2
  11. package/dist/js/schema/element.json +1 -1
  12. package/dist/js/schema/material.json +3 -10
  13. package/dist/js/schema/methods_directory/physical/psp/file.json +77 -0
  14. package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +77 -0
  15. package/dist/js/schema/methods_directory/physical/psp.json +77 -0
  16. package/dist/js/schema/properties_directory/elemental/ionization_potential.json +1 -1
  17. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +1 -1
  18. package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +1 -1
  19. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +1 -1
  20. package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +1 -1
  21. package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +1 -1
  22. package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +1 -1
  23. package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +1 -1
  24. package/dist/js/schema/properties_directory/scalar/electron_affinity.json +1 -1
  25. package/dist/js/schema/properties_directory/scalar/fermi_energy.json +1 -1
  26. package/dist/js/schema/properties_directory/scalar/formation_energy.json +1 -1
  27. package/dist/js/schema/properties_directory/scalar/ionization_potential.json +1 -1
  28. package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +1 -1
  29. package/dist/js/schema/properties_directory/scalar/surface_energy.json +1 -1
  30. package/dist/js/schema/properties_directory/scalar/total_energy.json +1 -1
  31. package/dist/js/schema/properties_directory/scalar/total_force.json +1 -1
  32. package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +1 -1
  33. package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +1 -1
  34. package/dist/js/schema/properties_directory/structural/atomic_forces.json +1 -1
  35. package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json +3 -10
  36. package/dist/js/schema/properties_directory/structural/lattice.json +3 -10
  37. package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +1 -1
  38. package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +1 -1
  39. package/dist/js/schemas.json +1 -1
  40. package/dist/js/types.d.ts +239 -98
  41. package/example/core/reusable/band_gap.json +1 -1
  42. package/example/methods_directory/physical/psp/file.json +20 -1
  43. package/example/properties_directory/non-scalar/band_gaps.json +2 -2
  44. package/example/properties_directory/workflow/convergence/electronic.json +1 -1
  45. package/package.json +29 -29
  46. package/schema/core/reusable/energy_accuracy_levels.json +23 -0
  47. package/schema/core/reusable/scalar_with_accuracy_levels.json +25 -0
  48. package/schema/definitions/units.json +2 -2
  49. package/schema/methods_directory/physical/psp/file_data_item.json +21 -0
  50. package/schema/properties_directory/structural/lattice/lattice_vectors.json +1 -1
  51. package/schema/properties_directory/workflow/convergence/electronic.json +1 -1
  52. package/schema/properties_directory/workflow/convergence/ionic.json +1 -1
package/dist/js/schema/properties_directory/scalar/zero_point_energy.json CHANGED
@@ -24,7 +24,7 @@
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  "J/mol",
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  "hartree",
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  "cm-1",
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- "rydberg",
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+ "Ry",
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  "eV/atom"
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  ]
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  },
package/dist/js/schema/properties_directory/structural/atomic_forces.json CHANGED
@@ -55,7 +55,7 @@
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  "enum": [
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  "eV/bohr",
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  "eV/angstrom",
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- "rydberg/a.u.",
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+ "Ry/a.u.",
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  "newton",
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  "kg*m/s^2",
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  "eV/a.u."
package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json CHANGED
@@ -16,17 +16,10 @@
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  },
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  "units": {
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  "enum": [
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- "km",
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- "m",
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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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- "pm"
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- ]
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+ "bohr"
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+ ],
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+ "default": "angstrom"
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  },
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  "a": {
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  "$schema": "http://json-schema.org/draft-07/schema#",
package/dist/js/schema/properties_directory/structural/lattice.json CHANGED
@@ -30,17 +30,10 @@
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  },
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  "units": {
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  "enum": [
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- "km",
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- "m",
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- "cm",
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- "mm",
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- "um",
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- "nm",
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  "angstrom",
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- "a.u.",
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- "bohr",
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- "pm"
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- ]
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+ "bohr"
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+ ],
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+ "default": "angstrom"
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  },
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  "a": {
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  "$schema": "http://json-schema.org/draft-07/schema#",
package/dist/js/schema/properties_directory/workflow/convergence/electronic.json CHANGED
@@ -15,7 +15,7 @@
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  "units": {
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  "enum": [
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  "eV",
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- "rydberg",
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+ "Ry",
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  "hartree"
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  ]
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  },
package/dist/js/schema/properties_directory/workflow/convergence/ionic.json CHANGED
@@ -43,7 +43,7 @@
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  "description": "units for force tolerance",
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  "enum": [
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  "eV",
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- "rydberg",
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+ "Ry",
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  "hartree"
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  ]
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  },