@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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"hse06",
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|
3524
|
+
"other"
|
|
3620
3525
|
]
|
|
3621
3526
|
},
|
|
3622
|
-
{
|
|
3623
|
-
"
|
|
3624
|
-
|
|
3625
|
-
|
|
3626
|
-
},
|
|
3627
|
-
"subtype": {
|
|
3628
|
-
"const": "gga"
|
|
3629
|
-
},
|
|
3630
|
-
"functional": {
|
|
3631
|
-
"enum": [
|
|
3632
|
-
"pbe",
|
|
3633
|
-
"pbesol",
|
|
3634
|
-
"pw91",
|
|
3635
|
-
"other"
|
|
3636
|
-
]
|
|
3637
|
-
},
|
|
3638
|
-
"method": {
|
|
3639
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3640
|
-
"title": "base method",
|
|
3641
|
-
"type": "object",
|
|
3642
|
-
"required": [
|
|
3643
|
-
"type",
|
|
3644
|
-
"subtype"
|
|
3645
|
-
],
|
|
3646
|
-
"properties": {
|
|
3647
|
-
"type": {
|
|
3648
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3649
|
-
"type": "string"
|
|
3650
|
-
},
|
|
3651
|
-
"subtype": {
|
|
3652
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3653
|
-
"type": "string"
|
|
3654
|
-
},
|
|
3655
|
-
"precision": {
|
|
3656
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3657
|
-
"type": "object"
|
|
3658
|
-
},
|
|
3659
|
-
"data": {
|
|
3660
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3661
|
-
"type": "object",
|
|
3662
|
-
"additionalProperties": true,
|
|
3663
|
-
"properties": {
|
|
3664
|
-
"searchText": {
|
|
3665
|
-
"type": "string"
|
|
3666
|
-
}
|
|
3667
|
-
}
|
|
3668
|
-
}
|
|
3669
|
-
}
|
|
3670
|
-
}
|
|
3671
|
-
},
|
|
3527
|
+
"method": {
|
|
3528
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3529
|
+
"title": "base method",
|
|
3530
|
+
"type": "object",
|
|
3672
3531
|
"required": [
|
|
3673
3532
|
"type",
|
|
3674
|
-
"subtype"
|
|
3675
|
-
|
|
3676
|
-
"method"
|
|
3677
|
-
]
|
|
3678
|
-
},
|
|
3679
|
-
{
|
|
3533
|
+
"subtype"
|
|
3534
|
+
],
|
|
3680
3535
|
"properties": {
|
|
3681
3536
|
"type": {
|
|
3682
|
-
"
|
|
3537
|
+
"description": "general type of this method, eg. `pseudopotential`",
|
|
3538
|
+
"type": "string"
|
|
3683
3539
|
},
|
|
3684
3540
|
"subtype": {
|
|
3685
|
-
"
|
|
3541
|
+
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3542
|
+
"type": "string"
|
|
3686
3543
|
},
|
|
3687
|
-
"
|
|
3688
|
-
"
|
|
3689
|
-
|
|
3690
|
-
"hse06"
|
|
3691
|
-
]
|
|
3544
|
+
"precision": {
|
|
3545
|
+
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3546
|
+
"type": "object"
|
|
3692
3547
|
},
|
|
3693
|
-
"
|
|
3694
|
-
"
|
|
3695
|
-
"title": "base method",
|
|
3548
|
+
"data": {
|
|
3549
|
+
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3696
3550
|
"type": "object",
|
|
3697
|
-
"
|
|
3698
|
-
"type",
|
|
3699
|
-
"subtype"
|
|
3700
|
-
],
|
|
3551
|
+
"additionalProperties": true,
|
|
3701
3552
|
"properties": {
|
|
3702
|
-
"
|
|
3703
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3704
|
-
"type": "string"
|
|
3705
|
-
},
|
|
3706
|
-
"subtype": {
|
|
3707
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3553
|
+
"searchText": {
|
|
3708
3554
|
"type": "string"
|
|
3709
|
-
},
|
|
3710
|
-
"precision": {
|
|
3711
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3712
|
-
"type": "object"
|
|
3713
|
-
},
|
|
3714
|
-
"data": {
|
|
3715
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3716
|
-
"type": "object",
|
|
3717
|
-
"additionalProperties": true,
|
|
3718
|
-
"properties": {
|
|
3719
|
-
"searchText": {
|
|
3720
|
-
"type": "string"
|
|
3721
|
-
}
|
|
3722
|
-
}
|
|
3723
3555
|
}
|
|
3724
3556
|
}
|
|
3725
3557
|
}
|
|
3726
|
-
}
|
|
3727
|
-
"required": [
|
|
3728
|
-
"type",
|
|
3729
|
-
"subtype",
|
|
3730
|
-
"functional",
|
|
3731
|
-
"method"
|
|
3732
|
-
]
|
|
3558
|
+
}
|
|
3733
3559
|
}
|
|
3734
|
-
],
|
|
3735
|
-
"discriminator": {
|
|
3736
|
-
"propertyName": "subtype"
|
|
3737
3560
|
},
|
|
3738
3561
|
"required": [
|
|
3739
|
-
"type"
|
|
3740
|
-
|
|
3741
|
-
|
|
3742
|
-
"
|
|
3743
|
-
|
|
3744
|
-
},
|
|
3745
|
-
"subtype": {
|
|
3746
|
-
"type": "string"
|
|
3747
|
-
},
|
|
3748
|
-
"functional": {
|
|
3749
|
-
"type": "string"
|
|
3750
|
-
},
|
|
3751
|
-
"method": {
|
|
3752
|
-
"type": "object"
|
|
3753
|
-
}
|
|
3754
|
-
}
|
|
3562
|
+
"type",
|
|
3563
|
+
"subtype",
|
|
3564
|
+
"functional",
|
|
3565
|
+
"method"
|
|
3566
|
+
]
|
|
3755
3567
|
},
|
|
3756
3568
|
{
|
|
3757
3569
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -3865,7 +3677,7 @@
|
|
|
3865
3677
|
}
|
|
3866
3678
|
],
|
|
3867
3679
|
"discriminator": {
|
|
3868
|
-
"propertyName": "
|
|
3680
|
+
"propertyName": "subtype"
|
|
3869
3681
|
}
|
|
3870
3682
|
},
|
|
3871
3683
|
"application": {
|