@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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"$schema": "http://json-schema.org/draft-07/schema#",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "DFT GGA model schema",
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"hse06",
|
|
3730
|
+
"other"
|
|
3826
3731
|
]
|
|
3827
3732
|
},
|
|
3828
|
-
{
|
|
3829
|
-
"
|
|
3830
|
-
|
|
3831
|
-
|
|
3832
|
-
},
|
|
3833
|
-
"subtype": {
|
|
3834
|
-
"const": "gga"
|
|
3835
|
-
},
|
|
3836
|
-
"functional": {
|
|
3837
|
-
"enum": [
|
|
3838
|
-
"pbe",
|
|
3839
|
-
"pbesol",
|
|
3840
|
-
"pw91",
|
|
3841
|
-
"other"
|
|
3842
|
-
]
|
|
3843
|
-
},
|
|
3844
|
-
"method": {
|
|
3845
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3846
|
-
"title": "base method",
|
|
3847
|
-
"type": "object",
|
|
3848
|
-
"required": [
|
|
3849
|
-
"type",
|
|
3850
|
-
"subtype"
|
|
3851
|
-
],
|
|
3852
|
-
"properties": {
|
|
3853
|
-
"type": {
|
|
3854
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3855
|
-
"type": "string"
|
|
3856
|
-
},
|
|
3857
|
-
"subtype": {
|
|
3858
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3859
|
-
"type": "string"
|
|
3860
|
-
},
|
|
3861
|
-
"precision": {
|
|
3862
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3863
|
-
"type": "object"
|
|
3864
|
-
},
|
|
3865
|
-
"data": {
|
|
3866
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3867
|
-
"type": "object",
|
|
3868
|
-
"additionalProperties": true,
|
|
3869
|
-
"properties": {
|
|
3870
|
-
"searchText": {
|
|
3871
|
-
"type": "string"
|
|
3872
|
-
}
|
|
3873
|
-
}
|
|
3874
|
-
}
|
|
3875
|
-
}
|
|
3876
|
-
}
|
|
3877
|
-
},
|
|
3733
|
+
"method": {
|
|
3734
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3735
|
+
"title": "base method",
|
|
3736
|
+
"type": "object",
|
|
3878
3737
|
"required": [
|
|
3879
3738
|
"type",
|
|
3880
|
-
"subtype"
|
|
3881
|
-
|
|
3882
|
-
"method"
|
|
3883
|
-
]
|
|
3884
|
-
},
|
|
3885
|
-
{
|
|
3739
|
+
"subtype"
|
|
3740
|
+
],
|
|
3886
3741
|
"properties": {
|
|
3887
3742
|
"type": {
|
|
3888
|
-
"
|
|
3743
|
+
"description": "general type of this method, eg. `pseudopotential`",
|
|
3744
|
+
"type": "string"
|
|
3889
3745
|
},
|
|
3890
3746
|
"subtype": {
|
|
3891
|
-
"
|
|
3747
|
+
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3748
|
+
"type": "string"
|
|
3892
3749
|
},
|
|
3893
|
-
"
|
|
3894
|
-
"
|
|
3895
|
-
|
|
3896
|
-
"hse06"
|
|
3897
|
-
]
|
|
3750
|
+
"precision": {
|
|
3751
|
+
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3752
|
+
"type": "object"
|
|
3898
3753
|
},
|
|
3899
|
-
"
|
|
3900
|
-
"
|
|
3901
|
-
"title": "base method",
|
|
3754
|
+
"data": {
|
|
3755
|
+
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3902
3756
|
"type": "object",
|
|
3903
|
-
"
|
|
3904
|
-
"type",
|
|
3905
|
-
"subtype"
|
|
3906
|
-
],
|
|
3757
|
+
"additionalProperties": true,
|
|
3907
3758
|
"properties": {
|
|
3908
|
-
"
|
|
3909
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3910
|
-
"type": "string"
|
|
3911
|
-
},
|
|
3912
|
-
"subtype": {
|
|
3913
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3759
|
+
"searchText": {
|
|
3914
3760
|
"type": "string"
|
|
3915
|
-
},
|
|
3916
|
-
"precision": {
|
|
3917
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3918
|
-
"type": "object"
|
|
3919
|
-
},
|
|
3920
|
-
"data": {
|
|
3921
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3922
|
-
"type": "object",
|
|
3923
|
-
"additionalProperties": true,
|
|
3924
|
-
"properties": {
|
|
3925
|
-
"searchText": {
|
|
3926
|
-
"type": "string"
|
|
3927
|
-
}
|
|
3928
|
-
}
|
|
3929
3761
|
}
|
|
3930
3762
|
}
|
|
3931
3763
|
}
|
|
3932
|
-
}
|
|
3933
|
-
"required": [
|
|
3934
|
-
"type",
|
|
3935
|
-
"subtype",
|
|
3936
|
-
"functional",
|
|
3937
|
-
"method"
|
|
3938
|
-
]
|
|
3764
|
+
}
|
|
3939
3765
|
}
|
|
3940
|
-
],
|
|
3941
|
-
"discriminator": {
|
|
3942
|
-
"propertyName": "subtype"
|
|
3943
3766
|
},
|
|
3944
3767
|
"required": [
|
|
3945
|
-
"type"
|
|
3946
|
-
|
|
3947
|
-
|
|
3948
|
-
"
|
|
3949
|
-
|
|
3950
|
-
},
|
|
3951
|
-
"subtype": {
|
|
3952
|
-
"type": "string"
|
|
3953
|
-
},
|
|
3954
|
-
"functional": {
|
|
3955
|
-
"type": "string"
|
|
3956
|
-
},
|
|
3957
|
-
"method": {
|
|
3958
|
-
"type": "object"
|
|
3959
|
-
}
|
|
3960
|
-
}
|
|
3768
|
+
"type",
|
|
3769
|
+
"subtype",
|
|
3770
|
+
"functional",
|
|
3771
|
+
"method"
|
|
3772
|
+
]
|
|
3961
3773
|
},
|
|
3962
3774
|
{
|
|
3963
3775
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -4071,7 +3883,7 @@
|
|
|
4071
3883
|
}
|
|
4072
3884
|
],
|
|
4073
3885
|
"discriminator": {
|
|
4074
|
-
"propertyName": "
|
|
3886
|
+
"propertyName": "subtype"
|
|
4075
3887
|
}
|
|
4076
3888
|
},
|
|
4077
3889
|
"application": {
|