@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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"properties": {
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"hse06",
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|
3474
|
+
"other"
|
|
3570
3475
|
]
|
|
3571
3476
|
},
|
|
3572
|
-
{
|
|
3573
|
-
"
|
|
3574
|
-
|
|
3575
|
-
|
|
3576
|
-
},
|
|
3577
|
-
"subtype": {
|
|
3578
|
-
"const": "gga"
|
|
3579
|
-
},
|
|
3580
|
-
"functional": {
|
|
3581
|
-
"enum": [
|
|
3582
|
-
"pbe",
|
|
3583
|
-
"pbesol",
|
|
3584
|
-
"pw91",
|
|
3585
|
-
"other"
|
|
3586
|
-
]
|
|
3587
|
-
},
|
|
3588
|
-
"method": {
|
|
3589
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3590
|
-
"title": "base method",
|
|
3591
|
-
"type": "object",
|
|
3592
|
-
"required": [
|
|
3593
|
-
"type",
|
|
3594
|
-
"subtype"
|
|
3595
|
-
],
|
|
3596
|
-
"properties": {
|
|
3597
|
-
"type": {
|
|
3598
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3599
|
-
"type": "string"
|
|
3600
|
-
},
|
|
3601
|
-
"subtype": {
|
|
3602
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3603
|
-
"type": "string"
|
|
3604
|
-
},
|
|
3605
|
-
"precision": {
|
|
3606
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3607
|
-
"type": "object"
|
|
3608
|
-
},
|
|
3609
|
-
"data": {
|
|
3610
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3611
|
-
"type": "object",
|
|
3612
|
-
"additionalProperties": true,
|
|
3613
|
-
"properties": {
|
|
3614
|
-
"searchText": {
|
|
3615
|
-
"type": "string"
|
|
3616
|
-
}
|
|
3617
|
-
}
|
|
3618
|
-
}
|
|
3619
|
-
}
|
|
3620
|
-
}
|
|
3621
|
-
},
|
|
3477
|
+
"method": {
|
|
3478
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
3479
|
+
"title": "base method",
|
|
3480
|
+
"type": "object",
|
|
3622
3481
|
"required": [
|
|
3623
3482
|
"type",
|
|
3624
|
-
"subtype"
|
|
3625
|
-
|
|
3626
|
-
"method"
|
|
3627
|
-
]
|
|
3628
|
-
},
|
|
3629
|
-
{
|
|
3483
|
+
"subtype"
|
|
3484
|
+
],
|
|
3630
3485
|
"properties": {
|
|
3631
3486
|
"type": {
|
|
3632
|
-
"
|
|
3487
|
+
"description": "general type of this method, eg. `pseudopotential`",
|
|
3488
|
+
"type": "string"
|
|
3633
3489
|
},
|
|
3634
3490
|
"subtype": {
|
|
3635
|
-
"
|
|
3491
|
+
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3492
|
+
"type": "string"
|
|
3636
3493
|
},
|
|
3637
|
-
"
|
|
3638
|
-
"
|
|
3639
|
-
|
|
3640
|
-
"hse06"
|
|
3641
|
-
]
|
|
3494
|
+
"precision": {
|
|
3495
|
+
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3496
|
+
"type": "object"
|
|
3642
3497
|
},
|
|
3643
|
-
"
|
|
3644
|
-
"
|
|
3645
|
-
"title": "base method",
|
|
3498
|
+
"data": {
|
|
3499
|
+
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3646
3500
|
"type": "object",
|
|
3647
|
-
"
|
|
3648
|
-
"type",
|
|
3649
|
-
"subtype"
|
|
3650
|
-
],
|
|
3501
|
+
"additionalProperties": true,
|
|
3651
3502
|
"properties": {
|
|
3652
|
-
"
|
|
3653
|
-
"description": "general type of this method, eg. `pseudopotential`",
|
|
3654
|
-
"type": "string"
|
|
3655
|
-
},
|
|
3656
|
-
"subtype": {
|
|
3657
|
-
"description": "general subtype of this method, eg. `ultra-soft`",
|
|
3503
|
+
"searchText": {
|
|
3658
3504
|
"type": "string"
|
|
3659
|
-
},
|
|
3660
|
-
"precision": {
|
|
3661
|
-
"description": "Object showing the actual possible precision based on theory and implementation",
|
|
3662
|
-
"type": "object"
|
|
3663
|
-
},
|
|
3664
|
-
"data": {
|
|
3665
|
-
"description": "additional data specific to method, eg. array of pseudopotentials",
|
|
3666
|
-
"type": "object",
|
|
3667
|
-
"additionalProperties": true,
|
|
3668
|
-
"properties": {
|
|
3669
|
-
"searchText": {
|
|
3670
|
-
"type": "string"
|
|
3671
|
-
}
|
|
3672
|
-
}
|
|
3673
3505
|
}
|
|
3674
3506
|
}
|
|
3675
3507
|
}
|
|
3676
|
-
}
|
|
3677
|
-
"required": [
|
|
3678
|
-
"type",
|
|
3679
|
-
"subtype",
|
|
3680
|
-
"functional",
|
|
3681
|
-
"method"
|
|
3682
|
-
]
|
|
3508
|
+
}
|
|
3683
3509
|
}
|
|
3684
|
-
],
|
|
3685
|
-
"discriminator": {
|
|
3686
|
-
"propertyName": "subtype"
|
|
3687
3510
|
},
|
|
3688
3511
|
"required": [
|
|
3689
|
-
"type"
|
|
3690
|
-
|
|
3691
|
-
|
|
3692
|
-
"
|
|
3693
|
-
|
|
3694
|
-
},
|
|
3695
|
-
"subtype": {
|
|
3696
|
-
"type": "string"
|
|
3697
|
-
},
|
|
3698
|
-
"functional": {
|
|
3699
|
-
"type": "string"
|
|
3700
|
-
},
|
|
3701
|
-
"method": {
|
|
3702
|
-
"type": "object"
|
|
3703
|
-
}
|
|
3704
|
-
}
|
|
3512
|
+
"type",
|
|
3513
|
+
"subtype",
|
|
3514
|
+
"functional",
|
|
3515
|
+
"method"
|
|
3516
|
+
]
|
|
3705
3517
|
},
|
|
3706
3518
|
{
|
|
3707
3519
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
@@ -3815,7 +3627,7 @@
|
|
|
3815
3627
|
}
|
|
3816
3628
|
],
|
|
3817
3629
|
"discriminator": {
|
|
3818
|
-
"propertyName": "
|
|
3630
|
+
"propertyName": "subtype"
|
|
3819
3631
|
}
|
|
3820
3632
|
},
|
|
3821
3633
|
"application": {
|