@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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"$schema": "http://json-schema.org/draft-07/schema#",
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"hse06",
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|
3495
|
+
"other"
|
|
3591
3496
|
]
|
|
3592
3497
|
},
|
|
3593
|
-
{
|
|
3594
|
-
"
|
|
3595
|
-
|
|
3596
|
-
|
|
3597
|
-
},
|
|
3598
|
-
"subtype": {
|
|
3599
|
-
"const": "gga"
|
|
3600
|
-
},
|
|
3601
|
-
"functional": {
|
|
3602
|
-
"enum": [
|
|
3603
|
-
"pbe",
|
|
3604
|
-
"pbesol",
|
|
3605
|
-
"pw91",
|
|
3606
|
-
"other"
|
|
3607
|
-
]
|
|
3608
|
-
},
|
|
3609
|
-
"method": {
|
|
3610
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3611
|
-
"title": "base method",
|
|
3612
|
-
"type": "object",
|
|
3613
|
-
"required": [
|
|
3614
|
-
"type",
|
|
3615
|
-
"subtype"
|
|
3616
|
-
],
|
|
3617
|
-
"properties": {
|
|
3618
|
-
"type": {
|
|
3619
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3620
|
-
"type": "string"
|
|
3621
|
-
},
|
|
3622
|
-
"subtype": {
|
|
3623
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3624
|
-
"type": "string"
|
|
3625
|
-
},
|
|
3626
|
-
"precision": {
|
|
3627
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3628
|
-
"type": "object"
|
|
3629
|
-
},
|
|
3630
|
-
"data": {
|
|
3631
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3632
|
-
"type": "object",
|
|
3633
|
-
"additionalProperties": true,
|
|
3634
|
-
"properties": {
|
|
3635
|
-
"searchText": {
|
|
3636
|
-
"type": "string"
|
|
3637
|
-
}
|
|
3638
|
-
}
|
|
3639
|
-
}
|
|
3640
|
-
}
|
|
3641
|
-
}
|
|
3642
|
-
},
|
|
3498
|
+
"method": {
|
|
3499
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3500
|
+
"title": "base method",
|
|
3501
|
+
"type": "object",
|
|
3643
3502
|
"required": [
|
|
3644
3503
|
"type",
|
|
3645
|
-
"subtype"
|
|
3646
|
-
|
|
3647
|
-
"method"
|
|
3648
|
-
]
|
|
3649
|
-
},
|
|
3650
|
-
{
|
|
3504
|
+
"subtype"
|
|
3505
|
+
],
|
|
3651
3506
|
"properties": {
|
|
3652
3507
|
"type": {
|
|
3653
|
-
"
|
|
3508
|
+
"description": "general type of this method, eg. `pseudopotential`",
|
|
3509
|
+
"type": "string"
|
|
3654
3510
|
},
|
|
3655
3511
|
"subtype": {
|
|
3656
|
-
"
|
|
3512
|
+
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3513
|
+
"type": "string"
|
|
3657
3514
|
},
|
|
3658
|
-
"
|
|
3659
|
-
"
|
|
3660
|
-
|
|
3661
|
-
"hse06"
|
|
3662
|
-
]
|
|
3515
|
+
"precision": {
|
|
3516
|
+
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3517
|
+
"type": "object"
|
|
3663
3518
|
},
|
|
3664
|
-
"
|
|
3665
|
-
"
|
|
3666
|
-
"title": "base method",
|
|
3519
|
+
"data": {
|
|
3520
|
+
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3667
3521
|
"type": "object",
|
|
3668
|
-
"
|
|
3669
|
-
"type",
|
|
3670
|
-
"subtype"
|
|
3671
|
-
],
|
|
3522
|
+
"additionalProperties": true,
|
|
3672
3523
|
"properties": {
|
|
3673
|
-
"
|
|
3674
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3675
|
-
"type": "string"
|
|
3676
|
-
},
|
|
3677
|
-
"subtype": {
|
|
3678
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3524
|
+
"searchText": {
|
|
3679
3525
|
"type": "string"
|
|
3680
|
-
},
|
|
3681
|
-
"precision": {
|
|
3682
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3683
|
-
"type": "object"
|
|
3684
|
-
},
|
|
3685
|
-
"data": {
|
|
3686
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3687
|
-
"type": "object",
|
|
3688
|
-
"additionalProperties": true,
|
|
3689
|
-
"properties": {
|
|
3690
|
-
"searchText": {
|
|
3691
|
-
"type": "string"
|
|
3692
|
-
}
|
|
3693
|
-
}
|
|
3694
3526
|
}
|
|
3695
3527
|
}
|
|
3696
3528
|
}
|
|
3697
|
-
}
|
|
3698
|
-
"required": [
|
|
3699
|
-
"type",
|
|
3700
|
-
"subtype",
|
|
3701
|
-
"functional",
|
|
3702
|
-
"method"
|
|
3703
|
-
]
|
|
3529
|
+
}
|
|
3704
3530
|
}
|
|
3705
|
-
],
|
|
3706
|
-
"discriminator": {
|
|
3707
|
-
"propertyName": "subtype"
|
|
3708
3531
|
},
|
|
3709
3532
|
"required": [
|
|
3710
|
-
"type"
|
|
3711
|
-
|
|
3712
|
-
|
|
3713
|
-
"
|
|
3714
|
-
|
|
3715
|
-
},
|
|
3716
|
-
"subtype": {
|
|
3717
|
-
"type": "string"
|
|
3718
|
-
},
|
|
3719
|
-
"functional": {
|
|
3720
|
-
"type": "string"
|
|
3721
|
-
},
|
|
3722
|
-
"method": {
|
|
3723
|
-
"type": "object"
|
|
3724
|
-
}
|
|
3725
|
-
}
|
|
3533
|
+
"type",
|
|
3534
|
+
"subtype",
|
|
3535
|
+
"functional",
|
|
3536
|
+
"method"
|
|
3537
|
+
]
|
|
3726
3538
|
},
|
|
3727
3539
|
{
|
|
3728
3540
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -3836,7 +3648,7 @@
|
|
|
3836
3648
|
}
|
|
3837
3649
|
],
|
|
3838
3650
|
"discriminator": {
|
|
3839
|
-
"propertyName": "
|
|
3651
|
+
"propertyName": "subtype"
|
|
3840
3652
|
}
|
|
3841
3653
|
},
|
|
3842
3654
|
"application": {
|