@mat3ra/esse 2026.5.27-0 → 2026.5.30-0

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Files changed (36) hide show
  1. package/dist/js/esse/JSONSchemasInterface.js +1 -1
  2. package/dist/js/esse/JSONSchemasInterfaceServer.js +2 -3
  3. package/dist/js/esse/schemaUtils.js +1 -2
  4. package/dist/js/esse/server/utils.js +2 -3
  5. package/dist/js/esse/utils.js +2 -3
  6. package/dist/js/schema/job.json +121 -309
  7. package/dist/js/schema/models_directory/legacy/any.json +121 -309
  8. package/dist/js/schema/models_directory/legacy/dft.json +11 -189
  9. package/dist/js/schema/models_directory/legacy/dft_gga.json +61 -0
  10. package/dist/js/schema/models_directory/legacy/dft_hybrid.json +60 -0
  11. package/dist/js/schema/models_directory/legacy/dft_lda.json +61 -0
  12. package/dist/js/schema/properties_directory/enum_options.json +1 -0
  13. package/dist/js/schema/properties_directory/non_scalar/workflow.json +121 -309
  14. package/dist/js/schema/property/holder.json +163 -309
  15. package/dist/js/schema/workflow/base.json +121 -309
  16. package/dist/js/schema/workflow/subworkflow/mixin.json +121 -309
  17. package/dist/js/schema/workflow/subworkflow.json +121 -309
  18. package/dist/js/schema/workflow.json +121 -309
  19. package/dist/js/schemas.json +1 -1
  20. package/dist/js/scripts/compileTs.js +1 -1
  21. package/dist/js/scripts/setSchemaIds.js +1 -1
  22. package/dist/js/types.d.ts +43 -53
  23. package/dist/js/types.js +5 -5
  24. package/dist/js/utils/ajv.js +4 -5
  25. package/dist/js/utils/common.js +2 -3
  26. package/dist/js/utils/filesystem.js +2 -3
  27. package/manifest/properties.yaml +6 -0
  28. package/package.json +1 -1
  29. package/schema/models_directory/legacy/any.json +8 -2
  30. package/schema/models_directory/legacy/dft.json +8 -113
  31. package/schema/models_directory/legacy/dft_gga.json +31 -0
  32. package/schema/models_directory/legacy/dft_hybrid.json +30 -0
  33. package/schema/models_directory/legacy/dft_lda.json +31 -0
  34. package/schema/properties_directory/enum_options.json +2 -0
  35. package/schema/properties_directory/scalar/formation_energy.json +2 -1
  36. package/schema/property/holder.json +4 -0
package/dist/js/schema/models_directory/legacy/dft.json CHANGED
@@ -3,179 +3,11 @@
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "DFT model schema",
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  "type": "object",
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- "definitions": {
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- "lda": {
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- "required": [
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- "type",
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- "subtype",
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- "functional",
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- "method"
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- ],
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- "properties": {
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- "type": {
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- "const": "dft"
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- },
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- "subtype": {
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- "const": "lda"
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- },
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- "functional": {
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- "enum": [
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- "pz",
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- "pw",
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- "vwn",
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- "other"
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- ]
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- },
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- "method": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "base method",
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- "type": "object",
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- "required": [
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- "type",
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- "subtype"
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- ],
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- "properties": {
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- "type": {
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- "description": "general type of this method, eg. `pseudopotential`",
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- "type": "string"
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- },
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- "subtype": {
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- "description": "general subtype of this method, eg. `ultra-soft`",
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- "type": "string"
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- },
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- "precision": {
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- "description": "Object showing the actual possible precision based on theory and implementation",
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- "type": "object"
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- },
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- "data": {
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- "description": "additional data specific to method, eg. array of pseudopotentials",
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- "type": "object",
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- "additionalProperties": true,
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- "properties": {
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- "searchText": {
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- "type": "string"
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- }
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- }
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- }
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- }
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- }
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- }
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- },
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- "gga": {
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- "required": [
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- "type",
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- "subtype",
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- "functional",
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- "method"
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- ],
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- "properties": {
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- "type": {
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- "const": "dft"
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- },
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- "subtype": {
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- "const": "gga"
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- },
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- "functional": {
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- "enum": [
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- "pbe",
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- "pbesol",
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- "pw91",
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- "other"
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- ]
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- },
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- "method": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "base method",
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- "type": "object",
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- "required": [
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- "type",
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- "subtype"
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- ],
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- "properties": {
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- "type": {
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- "description": "general type of this method, eg. `pseudopotential`",
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- "type": "string"
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- },
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- "subtype": {
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- "description": "general subtype of this method, eg. `ultra-soft`",
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- "type": "string"
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- },
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- "precision": {
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- "description": "Object showing the actual possible precision based on theory and implementation",
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- "type": "object"
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- },
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- "data": {
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- "description": "additional data specific to method, eg. array of pseudopotentials",
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- "type": "object",
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- "additionalProperties": true,
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- "properties": {
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- "searchText": {
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- "type": "string"
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- }
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- }
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- }
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- }
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- }
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- }
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- },
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- "hybrid": {
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- "required": [
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- "type",
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- "subtype",
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- "functional",
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- "method"
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- ],
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- "properties": {
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- "type": {
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- "const": "dft"
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- },
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- "subtype": {
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- "const": "hybrid"
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- },
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- "functional": {
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- "enum": [
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- "b3lyp",
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- "hse06"
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- ]
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- },
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- "method": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "base method",
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- "type": "object",
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- "required": [
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- "type",
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- "subtype"
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- ],
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- "properties": {
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- "type": {
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- "description": "general type of this method, eg. `pseudopotential`",
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- "type": "string"
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- },
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- "subtype": {
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- "description": "general subtype of this method, eg. `ultra-soft`",
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- "type": "string"
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- },
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- "precision": {
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- "description": "Object showing the actual possible precision based on theory and implementation",
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- "type": "object"
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- },
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- "data": {
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- "description": "additional data specific to method, eg. array of pseudopotentials",
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- "type": "object",
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- "additionalProperties": true,
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- "properties": {
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- "searchText": {
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- "type": "string"
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- }
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- }
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- }
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- }
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- }
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- }
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- }
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- },
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6
  "oneOf": [
178
7
  {
8
+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "DFT LDA model schema",
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+ "type": "object",
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11
  "properties": {
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12
  "type": {
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  "const": "dft"
@@ -233,6 +65,9 @@
233
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  ]
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  },
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  {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "DFT GGA model schema",
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+ "type": "object",
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  "properties": {
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  "type": {
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  "const": "dft"
@@ -290,6 +125,9 @@
290
125
  ]
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  },
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  {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "DFT hybrid model schema",
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+ "type": "object",
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  "properties": {
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  "type": {
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  "const": "dft"
@@ -300,7 +138,8 @@
300
138
  "functional": {
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139
  "enum": [
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  "b3lyp",
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- "hse06"
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+ "hse06",
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+ "other"
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143
  ]
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  },
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145
  "method": {
@@ -347,22 +186,5 @@
347
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  ],
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  "discriminator": {
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  "propertyName": "subtype"
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- },
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- "required": [
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- "type"
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- ],
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- "properties": {
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- "type": {
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- "const": "dft"
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- },
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- "subtype": {
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- "type": "string"
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- },
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- "functional": {
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- "type": "string"
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- },
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- "method": {
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- "type": "object"
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- }
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189
  }
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  }
package/dist/js/schema/models_directory/legacy/dft_gga.json ADDED
@@ -0,0 +1,61 @@
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+ {
2
+ "$id": "models-directory/legacy/dft-gga",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "DFT GGA model schema",
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+ "type": "object",
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+ "required": [
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+ "type",
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+ "subtype",
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+ "functional",
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+ "method"
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+ ],
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+ "properties": {
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+ "type": {
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+ "const": "dft"
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+ },
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+ "subtype": {
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+ "const": "gga"
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+ },
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+ "functional": {
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+ "enum": [
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+ "pbe",
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+ "pbesol",
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+ "pw91",
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+ "other"
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+ ]
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+ },
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+ "method": {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "base method",
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+ "type": "object",
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+ "required": [
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+ "type",
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+ "subtype"
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+ ],
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+ "properties": {
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+ "type": {
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+ "description": "general type of this method, eg. `pseudopotential`",
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+ "type": "string"
39
+ },
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+ "subtype": {
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+ "description": "general subtype of this method, eg. `ultra-soft`",
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+ "type": "string"
43
+ },
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+ "precision": {
45
+ "description": "Object showing the actual possible precision based on theory and implementation",
46
+ "type": "object"
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+ },
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+ "data": {
49
+ "description": "additional data specific to method, eg. array of pseudopotentials",
50
+ "type": "object",
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+ "additionalProperties": true,
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+ "properties": {
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+ "searchText": {
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+ "type": "string"
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+ }
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+ }
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+ }
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+ }
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+ }
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+ }
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+ }
package/dist/js/schema/models_directory/legacy/dft_hybrid.json ADDED
@@ -0,0 +1,60 @@
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+ {
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+ "$id": "models-directory/legacy/dft-hybrid",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "DFT hybrid model schema",
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+ "type": "object",
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+ "required": [
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+ "type",
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+ "subtype",
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+ "functional",
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+ "method"
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+ ],
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+ "properties": {
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+ "type": {
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+ "const": "dft"
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+ },
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+ "subtype": {
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+ "const": "hybrid"
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+ },
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+ "functional": {
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+ "enum": [
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+ "b3lyp",
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+ "hse06",
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+ "other"
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+ ]
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+ },
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+ "method": {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "base method",
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+ "type": "object",
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+ "required": [
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+ "type",
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+ "subtype"
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+ ],
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+ "properties": {
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+ "type": {
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+ "description": "general type of this method, eg. `pseudopotential`",
37
+ "type": "string"
38
+ },
39
+ "subtype": {
40
+ "description": "general subtype of this method, eg. `ultra-soft`",
41
+ "type": "string"
42
+ },
43
+ "precision": {
44
+ "description": "Object showing the actual possible precision based on theory and implementation",
45
+ "type": "object"
46
+ },
47
+ "data": {
48
+ "description": "additional data specific to method, eg. array of pseudopotentials",
49
+ "type": "object",
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+ "additionalProperties": true,
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+ "properties": {
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+ "searchText": {
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+ "type": "string"
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+ }
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+ }
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+ }
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+ }
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+ }
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+ }
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+ }
package/dist/js/schema/models_directory/legacy/dft_lda.json ADDED
@@ -0,0 +1,61 @@
1
+ {
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+ "$id": "models-directory/legacy/dft-lda",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "DFT LDA model schema",
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+ "type": "object",
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+ "required": [
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+ "type",
8
+ "subtype",
9
+ "functional",
10
+ "method"
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+ ],
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+ "properties": {
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+ "type": {
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+ "const": "dft"
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+ },
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+ "subtype": {
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+ "const": "lda"
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+ },
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+ "functional": {
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+ "enum": [
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+ "pz",
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+ "pw",
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+ "vwn",
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+ "other"
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+ ]
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+ },
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+ "method": {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "base method",
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+ "type": "object",
31
+ "required": [
32
+ "type",
33
+ "subtype"
34
+ ],
35
+ "properties": {
36
+ "type": {
37
+ "description": "general type of this method, eg. `pseudopotential`",
38
+ "type": "string"
39
+ },
40
+ "subtype": {
41
+ "description": "general subtype of this method, eg. `ultra-soft`",
42
+ "type": "string"
43
+ },
44
+ "precision": {
45
+ "description": "Object showing the actual possible precision based on theory and implementation",
46
+ "type": "object"
47
+ },
48
+ "data": {
49
+ "description": "additional data specific to method, eg. array of pseudopotentials",
50
+ "type": "object",
51
+ "additionalProperties": true,
52
+ "properties": {
53
+ "searchText": {
54
+ "type": "string"
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+ }
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+ }
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+ }
58
+ }
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+ }
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+ }
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+ }
package/dist/js/schema/properties_directory/enum_options.json CHANGED
@@ -22,6 +22,7 @@
22
22
  "type": "string",
23
23
  "enum": [
24
24
  "fermi_energy",
25
+ "formation_energy",
25
26
  "homo_energy",
26
27
  "ionization_potential",
27
28
  "lumo_energy",