@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.
- package/dist/js/esse/JSONSchemasInterface.js +1 -1
- package/dist/js/esse/JSONSchemasInterfaceServer.js +2 -3
- package/dist/js/esse/schemaUtils.js +1 -2
- package/dist/js/esse/server/utils.js +2 -3
- package/dist/js/esse/utils.js +2 -3
- 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/enum_options.json +1 -0
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +121 -309
- package/dist/js/schema/property/holder.json +163 -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/scripts/compileTs.js +1 -1
- package/dist/js/scripts/setSchemaIds.js +1 -1
- package/dist/js/types.d.ts +43 -53
- package/dist/js/types.js +5 -5
- package/dist/js/utils/ajv.js +4 -5
- package/dist/js/utils/common.js +2 -3
- package/dist/js/utils/filesystem.js +2 -3
- package/manifest/properties.yaml +6 -0
- 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
- package/schema/properties_directory/enum_options.json +2 -0
- package/schema/properties_directory/scalar/formation_energy.json +2 -1
- package/schema/property/holder.json +4 -0
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"oneOf": [
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"$schema": "http://json-schema.org/draft-07/schema#",
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"description": "general type of this method, eg. `pseudopotential`",
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"title": "DFT GGA model schema",
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"hse06",
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|
3727
|
+
"other"
|
|
3823
3728
|
]
|
|
3824
3729
|
},
|
|
3825
|
-
{
|
|
3826
|
-
"
|
|
3827
|
-
|
|
3828
|
-
|
|
3829
|
-
},
|
|
3830
|
-
"subtype": {
|
|
3831
|
-
"const": "gga"
|
|
3832
|
-
},
|
|
3833
|
-
"functional": {
|
|
3834
|
-
"enum": [
|
|
3835
|
-
"pbe",
|
|
3836
|
-
"pbesol",
|
|
3837
|
-
"pw91",
|
|
3838
|
-
"other"
|
|
3839
|
-
]
|
|
3840
|
-
},
|
|
3841
|
-
"method": {
|
|
3842
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3843
|
-
"title": "base method",
|
|
3844
|
-
"type": "object",
|
|
3845
|
-
"required": [
|
|
3846
|
-
"type",
|
|
3847
|
-
"subtype"
|
|
3848
|
-
],
|
|
3849
|
-
"properties": {
|
|
3850
|
-
"type": {
|
|
3851
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3852
|
-
"type": "string"
|
|
3853
|
-
},
|
|
3854
|
-
"subtype": {
|
|
3855
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3856
|
-
"type": "string"
|
|
3857
|
-
},
|
|
3858
|
-
"precision": {
|
|
3859
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3860
|
-
"type": "object"
|
|
3861
|
-
},
|
|
3862
|
-
"data": {
|
|
3863
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3864
|
-
"type": "object",
|
|
3865
|
-
"additionalProperties": true,
|
|
3866
|
-
"properties": {
|
|
3867
|
-
"searchText": {
|
|
3868
|
-
"type": "string"
|
|
3869
|
-
}
|
|
3870
|
-
}
|
|
3871
|
-
}
|
|
3872
|
-
}
|
|
3873
|
-
}
|
|
3874
|
-
},
|
|
3730
|
+
"method": {
|
|
3731
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3732
|
+
"title": "base method",
|
|
3733
|
+
"type": "object",
|
|
3875
3734
|
"required": [
|
|
3876
3735
|
"type",
|
|
3877
|
-
"subtype"
|
|
3878
|
-
|
|
3879
|
-
"method"
|
|
3880
|
-
]
|
|
3881
|
-
},
|
|
3882
|
-
{
|
|
3736
|
+
"subtype"
|
|
3737
|
+
],
|
|
3883
3738
|
"properties": {
|
|
3884
3739
|
"type": {
|
|
3885
|
-
"
|
|
3740
|
+
"description": "general type of this method, eg. `pseudopotential`",
|
|
3741
|
+
"type": "string"
|
|
3886
3742
|
},
|
|
3887
3743
|
"subtype": {
|
|
3888
|
-
"
|
|
3744
|
+
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3745
|
+
"type": "string"
|
|
3889
3746
|
},
|
|
3890
|
-
"
|
|
3891
|
-
"
|
|
3892
|
-
|
|
3893
|
-
"hse06"
|
|
3894
|
-
]
|
|
3747
|
+
"precision": {
|
|
3748
|
+
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3749
|
+
"type": "object"
|
|
3895
3750
|
},
|
|
3896
|
-
"
|
|
3897
|
-
"
|
|
3898
|
-
"title": "base method",
|
|
3751
|
+
"data": {
|
|
3752
|
+
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3899
3753
|
"type": "object",
|
|
3900
|
-
"
|
|
3901
|
-
"type",
|
|
3902
|
-
"subtype"
|
|
3903
|
-
],
|
|
3754
|
+
"additionalProperties": true,
|
|
3904
3755
|
"properties": {
|
|
3905
|
-
"
|
|
3906
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3907
|
-
"type": "string"
|
|
3908
|
-
},
|
|
3909
|
-
"subtype": {
|
|
3910
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3756
|
+
"searchText": {
|
|
3911
3757
|
"type": "string"
|
|
3912
|
-
},
|
|
3913
|
-
"precision": {
|
|
3914
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3915
|
-
"type": "object"
|
|
3916
|
-
},
|
|
3917
|
-
"data": {
|
|
3918
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3919
|
-
"type": "object",
|
|
3920
|
-
"additionalProperties": true,
|
|
3921
|
-
"properties": {
|
|
3922
|
-
"searchText": {
|
|
3923
|
-
"type": "string"
|
|
3924
|
-
}
|
|
3925
|
-
}
|
|
3926
3758
|
}
|
|
3927
3759
|
}
|
|
3928
3760
|
}
|
|
3929
|
-
}
|
|
3930
|
-
"required": [
|
|
3931
|
-
"type",
|
|
3932
|
-
"subtype",
|
|
3933
|
-
"functional",
|
|
3934
|
-
"method"
|
|
3935
|
-
]
|
|
3761
|
+
}
|
|
3936
3762
|
}
|
|
3937
|
-
],
|
|
3938
|
-
"discriminator": {
|
|
3939
|
-
"propertyName": "subtype"
|
|
3940
3763
|
},
|
|
3941
3764
|
"required": [
|
|
3942
|
-
"type"
|
|
3943
|
-
|
|
3944
|
-
|
|
3945
|
-
"
|
|
3946
|
-
|
|
3947
|
-
},
|
|
3948
|
-
"subtype": {
|
|
3949
|
-
"type": "string"
|
|
3950
|
-
},
|
|
3951
|
-
"functional": {
|
|
3952
|
-
"type": "string"
|
|
3953
|
-
},
|
|
3954
|
-
"method": {
|
|
3955
|
-
"type": "object"
|
|
3956
|
-
}
|
|
3957
|
-
}
|
|
3765
|
+
"type",
|
|
3766
|
+
"subtype",
|
|
3767
|
+
"functional",
|
|
3768
|
+
"method"
|
|
3769
|
+
]
|
|
3958
3770
|
},
|
|
3959
3771
|
{
|
|
3960
3772
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -4068,7 +3880,7 @@
|
|
|
4068
3880
|
}
|
|
4069
3881
|
],
|
|
4070
3882
|
"discriminator": {
|
|
4071
|
-
"propertyName": "
|
|
3883
|
+
"propertyName": "subtype"
|
|
4072
3884
|
}
|
|
4073
3885
|
},
|
|
4074
3886
|
"application": {
|