@mat3ra/esse 2026.5.27-0 → 2026.5.28-0
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.
- package/dist/js/schema/job.json +121 -309
- package/dist/js/schema/models_directory/legacy/any.json +121 -309
- package/dist/js/schema/models_directory/legacy/dft.json +11 -189
- package/dist/js/schema/models_directory/legacy/dft_gga.json +61 -0
- package/dist/js/schema/models_directory/legacy/dft_hybrid.json +60 -0
- package/dist/js/schema/models_directory/legacy/dft_lda.json +61 -0
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +121 -309
- package/dist/js/schema/property/holder.json +121 -309
- package/dist/js/schema/workflow/base.json +121 -309
- package/dist/js/schema/workflow/subworkflow/mixin.json +121 -309
- package/dist/js/schema/workflow/subworkflow.json +121 -309
- package/dist/js/schema/workflow.json +121 -309
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +38 -52
- package/package.json +1 -1
- package/schema/models_directory/legacy/any.json +8 -2
- package/schema/models_directory/legacy/dft.json +8 -113
- package/schema/models_directory/legacy/dft_gga.json +31 -0
- package/schema/models_directory/legacy/dft_hybrid.json +30 -0
- package/schema/models_directory/legacy/dft_lda.json +31 -0
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6120
|
-
"pw91",
|
|
6121
|
-
"other"
|
|
6122
|
-
]
|
|
6123
|
-
},
|
|
6124
|
-
"method": {
|
|
6125
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
6126
|
-
"title": "base method",
|
|
6127
|
-
"type": "object",
|
|
6128
|
-
"required": [
|
|
6129
|
-
"type",
|
|
6130
|
-
"subtype"
|
|
6131
|
-
],
|
|
6132
|
-
"properties": {
|
|
6133
|
-
"type": {
|
|
6134
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
6135
|
-
"type": "string"
|
|
6136
|
-
},
|
|
6137
|
-
"subtype": {
|
|
6138
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
6139
|
-
"type": "string"
|
|
6140
|
-
},
|
|
6141
|
-
"precision": {
|
|
6142
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
6143
|
-
"type": "object"
|
|
6144
|
-
},
|
|
6145
|
-
"data": {
|
|
6146
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
6147
|
-
"type": "object",
|
|
6148
|
-
"additionalProperties": true,
|
|
6149
|
-
"properties": {
|
|
6150
|
-
"searchText": {
|
|
6151
|
-
"type": "string"
|
|
6152
|
-
}
|
|
6153
|
-
}
|
|
6154
|
-
}
|
|
6155
|
-
}
|
|
6156
|
-
}
|
|
6157
|
-
},
|
|
6013
|
+
"method": {
|
|
6014
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
6015
|
+
"title": "base method",
|
|
6016
|
+
"type": "object",
|
|
6158
6017
|
"required": [
|
|
6159
6018
|
"type",
|
|
6160
|
-
"subtype"
|
|
6161
|
-
|
|
6162
|
-
"method"
|
|
6163
|
-
]
|
|
6164
|
-
},
|
|
6165
|
-
{
|
|
6019
|
+
"subtype"
|
|
6020
|
+
],
|
|
6166
6021
|
"properties": {
|
|
6167
6022
|
"type": {
|
|
6168
|
-
"
|
|
6023
|
+
"description": "general type of this method, eg. `pseudopotential`",
|
|
6024
|
+
"type": "string"
|
|
6169
6025
|
},
|
|
6170
6026
|
"subtype": {
|
|
6171
|
-
"
|
|
6027
|
+
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
6028
|
+
"type": "string"
|
|
6172
6029
|
},
|
|
6173
|
-
"
|
|
6174
|
-
"
|
|
6175
|
-
|
|
6176
|
-
"hse06"
|
|
6177
|
-
]
|
|
6030
|
+
"precision": {
|
|
6031
|
+
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
6032
|
+
"type": "object"
|
|
6178
6033
|
},
|
|
6179
|
-
"
|
|
6180
|
-
"
|
|
6181
|
-
"title": "base method",
|
|
6034
|
+
"data": {
|
|
6035
|
+
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
6182
6036
|
"type": "object",
|
|
6183
|
-
"
|
|
6184
|
-
"type",
|
|
6185
|
-
"subtype"
|
|
6186
|
-
],
|
|
6037
|
+
"additionalProperties": true,
|
|
6187
6038
|
"properties": {
|
|
6188
|
-
"
|
|
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`",
|
|
6039
|
+
"searchText": {
|
|
6194
6040
|
"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
6041
|
}
|
|
6210
6042
|
}
|
|
6211
6043
|
}
|
|
6212
|
-
}
|
|
6213
|
-
"required": [
|
|
6214
|
-
"type",
|
|
6215
|
-
"subtype",
|
|
6216
|
-
"functional",
|
|
6217
|
-
"method"
|
|
6218
|
-
]
|
|
6044
|
+
}
|
|
6219
6045
|
}
|
|
6220
|
-
],
|
|
6221
|
-
"discriminator": {
|
|
6222
|
-
"propertyName": "subtype"
|
|
6223
6046
|
},
|
|
6224
6047
|
"required": [
|
|
6225
|
-
"type"
|
|
6226
|
-
|
|
6227
|
-
|
|
6228
|
-
"
|
|
6229
|
-
|
|
6230
|
-
},
|
|
6231
|
-
"subtype": {
|
|
6232
|
-
"type": "string"
|
|
6233
|
-
},
|
|
6234
|
-
"functional": {
|
|
6235
|
-
"type": "string"
|
|
6236
|
-
},
|
|
6237
|
-
"method": {
|
|
6238
|
-
"type": "object"
|
|
6239
|
-
}
|
|
6240
|
-
}
|
|
6048
|
+
"type",
|
|
6049
|
+
"subtype",
|
|
6050
|
+
"functional",
|
|
6051
|
+
"method"
|
|
6052
|
+
]
|
|
6241
6053
|
},
|
|
6242
6054
|
{
|
|
6243
6055
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -6351,7 +6163,7 @@
|
|
|
6351
6163
|
}
|
|
6352
6164
|
],
|
|
6353
6165
|
"discriminator": {
|
|
6354
|
-
"propertyName": "
|
|
6166
|
+
"propertyName": "subtype"
|
|
6355
6167
|
}
|
|
6356
6168
|
},
|
|
6357
6169
|
"application": {
|