@mat3ra/esse 2026.5.27-0 → 2026.5.30-0

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 (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
@@ -411,6 +411,48 @@
411
411
  }
412
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  }
413
413
  },
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+ {
415
+ "$schema": "http://json-schema.org/draft-07/schema#",
416
+ "title": "Formation energy property schema",
417
+ "type": "object",
418
+ "required": [
419
+ "name",
420
+ "units",
421
+ "value"
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+ ],
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+ "properties": {
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+ "name": {
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+ "enum": [
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+ "formation_energy"
427
+ ],
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+ "type": "string"
429
+ },
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+ "units": {
431
+ "oneOf": [
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+ {
433
+ "enum": [
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+ "kcal/mol",
435
+ "kJ/mol",
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+ "eV",
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+ "J/mol",
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+ "hartree",
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+ "cm-1",
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+ "Ry",
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+ "eV/atom"
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+ ]
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+ },
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+ {
445
+ "enum": [
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+ "eV/A^2"
447
+ ]
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+ }
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+ ]
450
+ },
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+ "value": {
452
+ "type": "number"
453
+ }
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+ }
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+ },
414
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  {
415
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  "$schema": "http://json-schema.org/draft-07/schema#",
416
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  "title": "HOMO energy property schema",
@@ -5874,370 +5916,182 @@
5874
5916
  "oneOf": [
5875
5917
  {
5876
5918
  "$schema": "http://json-schema.org/draft-07/schema#",
5877
- "title": "DFT model schema",
5919
+ "title": "DFT LDA model schema",
5878
5920
  "type": "object",
5879
- "definitions": {
5880
- "lda": {
5881
- "required": [
5882
- "type",
5883
- "subtype",
5884
- "functional",
5885
- "method"
5886
- ],
5887
- "properties": {
5888
- "type": {
5889
- "const": "dft"
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- },
5891
- "subtype": {
5892
- "const": "lda"
5893
- },
5894
- "functional": {
5895
- "enum": [
5896
- "pz",
5897
- "pw",
5898
- "vwn",
5899
- "other"
5900
- ]
5901
- },
5902
- "method": {
5903
- "$schema": "http://json-schema.org/draft-07/schema#",
5904
- "title": "base method",
5905
- "type": "object",
5906
- "required": [
5907
- "type",
5908
- "subtype"
5909
- ],
5910
- "properties": {
5911
- "type": {
5912
- "description": "general type of this method, eg. `pseudopotential`",
5913
- "type": "string"
5914
- },
5915
- "subtype": {
5916
- "description": "general subtype of this method, eg. `ultra-soft`",
5917
- "type": "string"
5918
- },
5919
- "precision": {
5920
- "description": "Object showing the actual possible precision based on theory and implementation",
5921
- "type": "object"
5922
- },
5923
- "data": {
5924
- "description": "additional data specific to method, eg. array of pseudopotentials",
5925
- "type": "object",
5926
- "additionalProperties": true,
5927
- "properties": {
5928
- "searchText": {
5929
- "type": "string"
5930
- }
5931
- }
5932
- }
5933
- }
5934
- }
5935
- }
5921
+ "properties": {
5922
+ "type": {
5923
+ "const": "dft"
5924
+ },
5925
+ "subtype": {
5926
+ "const": "lda"
5936
5927
  },
5937
- "gga": {
5928
+ "functional": {
5929
+ "enum": [
5930
+ "pz",
5931
+ "pw",
5932
+ "vwn",
5933
+ "other"
5934
+ ]
5935
+ },
5936
+ "method": {
5937
+ "$schema": "http://json-schema.org/draft-07/schema#",
5938
+ "title": "base method",
5939
+ "type": "object",
5938
5940
  "required": [
5939
5941
  "type",
5940
- "subtype",
5941
- "functional",
5942
- "method"
5942
+ "subtype"
5943
5943
  ],
5944
5944
  "properties": {
5945
5945
  "type": {
5946
- "const": "dft"
5946
+ "description": "general type of this method, eg. `pseudopotential`",
5947
+ "type": "string"
5947
5948
  },
5948
5949
  "subtype": {
5949
- "const": "gga"
5950
+ "description": "general subtype of this method, eg. `ultra-soft`",
5951
+ "type": "string"
5950
5952
  },
5951
- "functional": {
5952
- "enum": [
5953
- "pbe",
5954
- "pbesol",
5955
- "pw91",
5956
- "other"
5957
- ]
5953
+ "precision": {
5954
+ "description": "Object showing the actual possible precision based on theory and implementation",
5955
+ "type": "object"
5958
5956
  },
5959
- "method": {
5960
- "$schema": "http://json-schema.org/draft-07/schema#",
5961
- "title": "base method",
5957
+ "data": {
5958
+ "description": "additional data specific to method, eg. array of pseudopotentials",
5962
5959
  "type": "object",
5963
- "required": [
5964
- "type",
5965
- "subtype"
5966
- ],
5960
+ "additionalProperties": true,
5967
5961
  "properties": {
5968
- "type": {
5969
- "description": "general type of this method, eg. `pseudopotential`",
5970
- "type": "string"
5971
- },
5972
- "subtype": {
5973
- "description": "general subtype of this method, eg. `ultra-soft`",
5962
+ "searchText": {
5974
5963
  "type": "string"
5975
- },
5976
- "precision": {
5977
- "description": "Object showing the actual possible precision based on theory and implementation",
5978
- "type": "object"
5979
- },
5980
- "data": {
5981
- "description": "additional data specific to method, eg. array of pseudopotentials",
5982
- "type": "object",
5983
- "additionalProperties": true,
5984
- "properties": {
5985
- "searchText": {
5986
- "type": "string"
5987
- }
5988
- }
5989
5964
  }
5990
5965
  }
5991
5966
  }
5992
5967
  }
5968
+ }
5969
+ },
5970
+ "required": [
5971
+ "type",
5972
+ "subtype",
5973
+ "functional",
5974
+ "method"
5975
+ ]
5976
+ },
5977
+ {
5978
+ "$schema": "http://json-schema.org/draft-07/schema#",
5979
+ "title": "DFT GGA model schema",
5980
+ "type": "object",
5981
+ "properties": {
5982
+ "type": {
5983
+ "const": "dft"
5993
5984
  },
5994
- "hybrid": {
5985
+ "subtype": {
5986
+ "const": "gga"
5987
+ },
5988
+ "functional": {
5989
+ "enum": [
5990
+ "pbe",
5991
+ "pbesol",
5992
+ "pw91",
5993
+ "other"
5994
+ ]
5995
+ },
5996
+ "method": {
5997
+ "$schema": "http://json-schema.org/draft-07/schema#",
5998
+ "title": "base method",
5999
+ "type": "object",
5995
6000
  "required": [
5996
6001
  "type",
5997
- "subtype",
5998
- "functional",
5999
- "method"
6002
+ "subtype"
6000
6003
  ],
6001
6004
  "properties": {
6002
6005
  "type": {
6003
- "const": "dft"
6006
+ "description": "general type of this method, eg. `pseudopotential`",
6007
+ "type": "string"
6004
6008
  },
6005
6009
  "subtype": {
6006
- "const": "hybrid"
6010
+ "description": "general subtype of this method, eg. `ultra-soft`",
6011
+ "type": "string"
6007
6012
  },
6008
- "functional": {
6009
- "enum": [
6010
- "b3lyp",
6011
- "hse06"
6012
- ]
6013
+ "precision": {
6014
+ "description": "Object showing the actual possible precision based on theory and implementation",
6015
+ "type": "object"
6013
6016
  },
6014
- "method": {
6015
- "$schema": "http://json-schema.org/draft-07/schema#",
6016
- "title": "base method",
6017
+ "data": {
6018
+ "description": "additional data specific to method, eg. array of pseudopotentials",
6017
6019
  "type": "object",
6018
- "required": [
6019
- "type",
6020
- "subtype"
6021
- ],
6020
+ "additionalProperties": true,
6022
6021
  "properties": {
6023
- "type": {
6024
- "description": "general type of this method, eg. `pseudopotential`",
6025
- "type": "string"
6026
- },
6027
- "subtype": {
6028
- "description": "general subtype of this method, eg. `ultra-soft`",
6022
+ "searchText": {
6029
6023
  "type": "string"
6030
- },
6031
- "precision": {
6032
- "description": "Object showing the actual possible precision based on theory and implementation",
6033
- "type": "object"
6034
- },
6035
- "data": {
6036
- "description": "additional data specific to method, eg. array of pseudopotentials",
6037
- "type": "object",
6038
- "additionalProperties": true,
6039
- "properties": {
6040
- "searchText": {
6041
- "type": "string"
6042
- }
6043
- }
6044
6024
  }
6045
6025
  }
6046
6026
  }
6047
6027
  }
6048
6028
  }
6049
6029
  },
6050
- "oneOf": [
6051
- {
6052
- "properties": {
6053
- "type": {
6054
- "const": "dft"
6055
- },
6056
- "subtype": {
6057
- "const": "lda"
6058
- },
6059
- "functional": {
6060
- "enum": [
6061
- "pz",
6062
- "pw",
6063
- "vwn",
6064
- "other"
6065
- ]
6066
- },
6067
- "method": {
6068
- "$schema": "http://json-schema.org/draft-07/schema#",
6069
- "title": "base method",
6070
- "type": "object",
6071
- "required": [
6072
- "type",
6073
- "subtype"
6074
- ],
6075
- "properties": {
6076
- "type": {
6077
- "description": "general type of this method, eg. `pseudopotential`",
6078
- "type": "string"
6079
- },
6080
- "subtype": {
6081
- "description": "general subtype of this method, eg. `ultra-soft`",
6082
- "type": "string"
6083
- },
6084
- "precision": {
6085
- "description": "Object showing the actual possible precision based on theory and implementation",
6086
- "type": "object"
6087
- },
6088
- "data": {
6089
- "description": "additional data specific to method, eg. array of pseudopotentials",
6090
- "type": "object",
6091
- "additionalProperties": true,
6092
- "properties": {
6093
- "searchText": {
6094
- "type": "string"
6095
- }
6096
- }
6097
- }
6098
- }
6099
- }
6100
- },
6101
- "required": [
6102
- "type",
6103
- "subtype",
6104
- "functional",
6105
- "method"
6030
+ "required": [
6031
+ "type",
6032
+ "subtype",
6033
+ "functional",
6034
+ "method"
6035
+ ]
6036
+ },
6037
+ {
6038
+ "$schema": "http://json-schema.org/draft-07/schema#",
6039
+ "title": "DFT hybrid model schema",
6040
+ "type": "object",
6041
+ "properties": {
6042
+ "type": {
6043
+ "const": "dft"
6044
+ },
6045
+ "subtype": {
6046
+ "const": "hybrid"
6047
+ },
6048
+ "functional": {
6049
+ "enum": [
6050
+ "b3lyp",
6051
+ "hse06",
6052
+ "other"
6106
6053
  ]
6107
6054
  },
6108
- {
6109
- "properties": {
6110
- "type": {
6111
- "const": "dft"
6112
- },
6113
- "subtype": {
6114
- "const": "gga"
6115
- },
6116
- "functional": {
6117
- "enum": [
6118
- "pbe",
6119
- "pbesol",
6120
- "pw91",
6121
- "other"
6122
- ]
6123
- },
6124
- "method": {
6125
- "$schema": "http://json-schema.org/draft-07/schema#",
6126
- "title": "base method",
6127
- "type": "object",
6128
- "required": [
6129
- "type",
6130
- "subtype"
6131
- ],
6132
- "properties": {
6133
- "type": {
6134
- "description": "general type of this method, eg. `pseudopotential`",
6135
- "type": "string"
6136
- },
6137
- "subtype": {
6138
- "description": "general subtype of this method, eg. `ultra-soft`",
6139
- "type": "string"
6140
- },
6141
- "precision": {
6142
- "description": "Object showing the actual possible precision based on theory and implementation",
6143
- "type": "object"
6144
- },
6145
- "data": {
6146
- "description": "additional data specific to method, eg. array of pseudopotentials",
6147
- "type": "object",
6148
- "additionalProperties": true,
6149
- "properties": {
6150
- "searchText": {
6151
- "type": "string"
6152
- }
6153
- }
6154
- }
6155
- }
6156
- }
6157
- },
6055
+ "method": {
6056
+ "$schema": "http://json-schema.org/draft-07/schema#",
6057
+ "title": "base method",
6058
+ "type": "object",
6158
6059
  "required": [
6159
6060
  "type",
6160
- "subtype",
6161
- "functional",
6162
- "method"
6163
- ]
6164
- },
6165
- {
6061
+ "subtype"
6062
+ ],
6166
6063
  "properties": {
6167
6064
  "type": {
6168
- "const": "dft"
6065
+ "description": "general type of this method, eg. `pseudopotential`",
6066
+ "type": "string"
6169
6067
  },
6170
6068
  "subtype": {
6171
- "const": "hybrid"
6069
+ "description": "general subtype of this method, eg. `ultra-soft`",
6070
+ "type": "string"
6172
6071
  },
6173
- "functional": {
6174
- "enum": [
6175
- "b3lyp",
6176
- "hse06"
6177
- ]
6072
+ "precision": {
6073
+ "description": "Object showing the actual possible precision based on theory and implementation",
6074
+ "type": "object"
6178
6075
  },
6179
- "method": {
6180
- "$schema": "http://json-schema.org/draft-07/schema#",
6181
- "title": "base method",
6076
+ "data": {
6077
+ "description": "additional data specific to method, eg. array of pseudopotentials",
6182
6078
  "type": "object",
6183
- "required": [
6184
- "type",
6185
- "subtype"
6186
- ],
6079
+ "additionalProperties": true,
6187
6080
  "properties": {
6188
- "type": {
6189
- "description": "general type of this method, eg. `pseudopotential`",
6190
- "type": "string"
6191
- },
6192
- "subtype": {
6193
- "description": "general subtype of this method, eg. `ultra-soft`",
6081
+ "searchText": {
6194
6082
  "type": "string"
6195
- },
6196
- "precision": {
6197
- "description": "Object showing the actual possible precision based on theory and implementation",
6198
- "type": "object"
6199
- },
6200
- "data": {
6201
- "description": "additional data specific to method, eg. array of pseudopotentials",
6202
- "type": "object",
6203
- "additionalProperties": true,
6204
- "properties": {
6205
- "searchText": {
6206
- "type": "string"
6207
- }
6208
- }
6209
6083
  }
6210
6084
  }
6211
6085
  }
6212
- },
6213
- "required": [
6214
- "type",
6215
- "subtype",
6216
- "functional",
6217
- "method"
6218
- ]
6086
+ }
6219
6087
  }
6220
- ],
6221
- "discriminator": {
6222
- "propertyName": "subtype"
6223
6088
  },
6224
6089
  "required": [
6225
- "type"
6226
- ],
6227
- "properties": {
6228
- "type": {
6229
- "const": "dft"
6230
- },
6231
- "subtype": {
6232
- "type": "string"
6233
- },
6234
- "functional": {
6235
- "type": "string"
6236
- },
6237
- "method": {
6238
- "type": "object"
6239
- }
6240
- }
6090
+ "type",
6091
+ "subtype",
6092
+ "functional",
6093
+ "method"
6094
+ ]
6241
6095
  },
6242
6096
  {
6243
6097
  "$schema": "http://json-schema.org/draft-07/schema#",
@@ -6351,7 +6205,7 @@
6351
6205
  }
6352
6206
  ],
6353
6207
  "discriminator": {
6354
- "propertyName": "type"
6208
+ "propertyName": "subtype"
6355
6209
  }
6356
6210
  },
6357
6211
  "application": {