@mat3ra/esse 2025.4.11-0 → 2025.4.17-0

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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/example/properties_directory/non-scalar/band_gaps.json CHANGED
@@ -13,12 +13,12 @@
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  0
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  ],
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  "type": "direct",
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- "units": "rydberg",
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+ "units": "Ry",
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  "value": 0.0947
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  },
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  {
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  "type": "indirect",
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- "units": "rydberg",
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+ "units": "Ry",
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  "value": 0.0
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  }
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  ]
package/example/properties_directory/workflow/convergence/electronic.json CHANGED
@@ -11,5 +11,5 @@
11
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  ]
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  ],
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  "tolerance": 0.001,
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- "units": "rydberg"
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+ "units": "Ry"
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  }
package/package.json CHANGED
@@ -1,6 +1,6 @@
1
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  {
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  "name": "@mat3ra/esse",
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- "version": "2025.4.11-0",
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+ "version": "2025.4.17-0",
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  "description": "Mat3ra's Excellent Source of Schemas and Examples (ESSE) for Digital Materials R&D",
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  "scripts": {
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  "transpile": "tsc -p tsconfig-transpile.json",
@@ -27,50 +27,50 @@
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  },
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  "homepage": "https://github.com/Exabyte-io/esse",
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  "devDependencies": {
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- "@exabyte-io/eslint-config": "git+https://github.com/Exabyte-io/eslint-config.git#53db65c75453137f1e7f4666371078c7cc7a5366",
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+ "@exabyte-io/eslint-config": "^2025.1.15-0",
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  "@mat3ra/tsconfig": "^2024.6.3-0",
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- "@typescript-eslint/eslint-plugin": "^5.9.1",
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- "@typescript-eslint/parser": "^5.9.1",
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- "chai": "4.3.4",
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+ "@typescript-eslint/eslint-plugin": "^5.62.0",
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+ "@typescript-eslint/parser": "^5.62.0",
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+ "chai": "4.5.0",
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  "eslint": "^7.32.0",
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- "eslint-config-airbnb": "^19.0.2",
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- "eslint-config-prettier": "^8.5.0",
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+ "eslint-config-airbnb": "^19.0.4",
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+ "eslint-config-prettier": "^8.10.0",
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  "eslint-import-resolver-exports": "^1.0.0-beta.5",
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  "eslint-import-resolver-meteor": "^0.4.0",
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  "eslint-import-resolver-node": "^0.3.9",
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- "eslint-plugin-import": "^2.25.3",
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- "eslint-plugin-jsdoc": "^50.6.0",
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- "eslint-plugin-jsx-a11y": "^6.5.1",
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+ "eslint-plugin-import": "^2.31.0",
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+ "eslint-plugin-jsdoc": "^50.6.9",
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+ "eslint-plugin-jsx-a11y": "^6.10.2",
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  "eslint-plugin-mui-path-imports": "0.0.15",
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  "eslint-plugin-prettier": "^4.2.1",
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- "eslint-plugin-react": "^7.30.0",
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- "eslint-plugin-react-hooks": "^4.3.0",
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+ "eslint-plugin-react": "^7.37.4",
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+ "eslint-plugin-react-hooks": "^4.6.2",
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  "eslint-plugin-simple-import-sort": "^7.0.0",
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  "husky": "^7.0.4",
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- "lint-staged": "^12.1.2",
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- "mocha": "10.3.0",
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+ "lint-staged": "^12.5.0",
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+ "mocha": "10.8.2",
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  "nyc": "15.1.0",
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- "prettier": "^2.5.1",
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- "prettyjson": "^1.1.3",
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+ "prettier": "^2.8.8",
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+ "prettyjson": "^1.2.5",
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  "ts-node": "^10.9.2",
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- "typescript": "^4.5.5"
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+ "typescript": "^4.9.5"
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  },
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  "license": "Apache-2.0",
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  "dependencies": {
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- "@babel/cli": "7.16.0",
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- "@babel/core": "7.24.1",
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- "@babel/eslint-parser": "7.16.3",
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- "@babel/plugin-proposal-class-properties": "7.16.0",
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- "@babel/preset-env": "7.16.4",
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- "@babel/preset-react": "7.16.7",
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- "@babel/preset-typescript": "^7.22.5",
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- "@babel/register": "^7.16.0",
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- "@babel/runtime-corejs3": "7.16.8",
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- "@types/chai": "^4.3.11",
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+ "@babel/cli": "^7.27.0",
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+ "@babel/core": "^7.26.10",
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+ "@babel/eslint-parser": "^7.27.0",
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+ "@babel/plugin-proposal-class-properties": "^7.18.6",
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+ "@babel/preset-env": "^7.26.9",
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+ "@babel/preset-react": "^7.26.3",
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+ "@babel/preset-typescript": "^7.27.0",
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+ "@babel/register": "^7.25.9",
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+ "@babel/runtime-corejs3": "^7.27.0",
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+ "@types/chai": "^4.3.20",
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  "@types/js-yaml": "^4.0.9",
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  "@types/json-schema-merge-allof": "^0.6.5",
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- "@types/mocha": "^10.0.6",
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- "ajv": "^8.12.0",
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+ "@types/mocha": "^10.0.10",
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+ "ajv": "^8.17.1",
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  "ajv-formats": "^2.1.1",
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  "js-yaml": "^4.1.0",
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  "json-schema": "^0.4.0",
package/schema/core/reusable/energy_accuracy_levels.json ADDED
@@ -0,0 +1,23 @@
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+ {
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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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+ "type": "object",
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+ "allOf": [
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+ {
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+ "$ref": "./scalar_with_accuracy_levels.json"
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+ }
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+ ],
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+ "properties": {
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+ "unit": {
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+ "description": "Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.",
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+ "type": "string",
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+ "enum": [
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+ "Ry"
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+ ]
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+ }
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+ },
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+ "required": [
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+ "unit"
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+ ]
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+ }
package/schema/core/reusable/scalar_with_accuracy_levels.json ADDED
@@ -0,0 +1,25 @@
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+ {
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+ "$id": "core/reusable/scalar-with-accuracy-levels",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Reusable schema for scalar values with accuracy levels",
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+ "type": "object",
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+ "allOf": [
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+ {
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+ "$ref": "../primitive/scalar.json"
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+ }
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+ ],
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+ "properties": {
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+ "accuracy_level": {
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+ "description": "Accuracy level determines suggested scalar value.",
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+ "type": "string",
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+ "enum": [
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+ "standard",
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+ "low",
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+ "high"
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+ ]
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+ }
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+ },
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+ "required": [
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+ "accuracy_level"
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+ ]
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+ }
package/schema/definitions/units.json CHANGED
@@ -50,7 +50,7 @@
50
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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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  },
@@ -71,7 +71,7 @@
71
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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.",
75
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  "newton",
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  "kg*m/s^2",
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  "eV/a.u."
package/schema/methods_directory/physical/psp/file_data_item.json CHANGED
@@ -70,6 +70,27 @@
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  "enum": [
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  "pseudopotential"
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  ]
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+ },
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+ "cutoffs": {
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+ "type": "object",
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+ "description": "Suggested cutoff values for wave function and charge density.",
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+ "additionalProperties": false,
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+ "properties": {
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+ "wavefunction": {
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+ "type": "array",
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+ "description": "Energy cutoff values for wavefunction plane wave expansion.",
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+ "items": {
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+ "$ref": "../../../core/reusable/energy_accuracy_levels.json"
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+ }
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+ },
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+ "density": {
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+ "type": "array",
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+ "description": "Energy cutoff values for charge density plane wave expansion.",
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+ "items": {
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+ "$ref": "../../../core/reusable/energy_accuracy_levels.json"
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+ }
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+ }
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+ }
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  }
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  },
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  "required": [
package/schema/properties_directory/structural/lattice/lattice_vectors.json CHANGED
@@ -15,7 +15,7 @@
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  "default": 1
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  },
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  "units": {
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- "$ref": "../../../definitions/units.json#/length"
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+ "$ref": "../../../definitions/units.json#/length_atomic"
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  }
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  }
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  }
package/schema/properties_directory/workflow/convergence/electronic.json CHANGED
@@ -12,7 +12,7 @@
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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/schema/properties_directory/workflow/convergence/ionic.json CHANGED
@@ -40,7 +40,7 @@
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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",
44
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  "hartree"
45
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  ]
46
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  },