@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.
Files changed (36) hide show
  1. package/dist/js/esse/JSONSchemasInterface.js +1 -1
  2. package/dist/js/esse/JSONSchemasInterfaceServer.js +2 -3
  3. package/dist/js/esse/schemaUtils.js +1 -2
  4. package/dist/js/esse/server/utils.js +2 -3
  5. package/dist/js/esse/utils.js +2 -3
  6. package/dist/js/schema/job.json +121 -309
  7. package/dist/js/schema/models_directory/legacy/any.json +121 -309
  8. package/dist/js/schema/models_directory/legacy/dft.json +11 -189
  9. package/dist/js/schema/models_directory/legacy/dft_gga.json +61 -0
  10. package/dist/js/schema/models_directory/legacy/dft_hybrid.json +60 -0
  11. package/dist/js/schema/models_directory/legacy/dft_lda.json +61 -0
  12. package/dist/js/schema/properties_directory/enum_options.json +1 -0
  13. package/dist/js/schema/properties_directory/non_scalar/workflow.json +121 -309
  14. package/dist/js/schema/property/holder.json +163 -309
  15. package/dist/js/schema/workflow/base.json +121 -309
  16. package/dist/js/schema/workflow/subworkflow/mixin.json +121 -309
  17. package/dist/js/schema/workflow/subworkflow.json +121 -309
  18. package/dist/js/schema/workflow.json +121 -309
  19. package/dist/js/schemas.json +1 -1
  20. package/dist/js/scripts/compileTs.js +1 -1
  21. package/dist/js/scripts/setSchemaIds.js +1 -1
  22. package/dist/js/types.d.ts +43 -53
  23. package/dist/js/types.js +5 -5
  24. package/dist/js/utils/ajv.js +4 -5
  25. package/dist/js/utils/common.js +2 -3
  26. package/dist/js/utils/filesystem.js +2 -3
  27. package/manifest/properties.yaml +6 -0
  28. package/package.json +1 -1
  29. package/schema/models_directory/legacy/any.json +8 -2
  30. package/schema/models_directory/legacy/dft.json +8 -113
  31. package/schema/models_directory/legacy/dft_gga.json +31 -0
  32. package/schema/models_directory/legacy/dft_hybrid.json +30 -0
  33. package/schema/models_directory/legacy/dft_lda.json +31 -0
  34. package/schema/properties_directory/enum_options.json +2 -0
  35. package/schema/properties_directory/scalar/formation_energy.json +2 -1
  36. package/schema/property/holder.json +4 -0
package/dist/js/esse/JSONSchemasInterface.js CHANGED
@@ -66,5 +66,5 @@ class JSONSchemasInterface {
66
66
  return patchedSchema;
67
67
  }
68
68
  }
69
- exports.default = JSONSchemasInterface;
70
69
  JSONSchemasInterface.schemasCache = new Map();
70
+ exports.default = JSONSchemasInterface;
package/dist/js/esse/JSONSchemasInterfaceServer.js CHANGED
@@ -3,7 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
3
3
  return (mod && mod.__esModule) ? mod : { "default": mod };
4
4
  };
5
5
  Object.defineProperty(exports, "__esModule", { value: true });
6
- exports.readSchemaFolderSync = void 0;
6
+ exports.readSchemaFolderSync = readSchemaFolderSync;
7
7
  const fs_1 = __importDefault(require("fs"));
8
8
  const path_1 = __importDefault(require("path"));
9
9
  const filesystem_1 = require("../utils/filesystem");
@@ -19,7 +19,6 @@ function readSchemaFolderSync(folderPath) {
19
19
  });
20
20
  return schemas;
21
21
  }
22
- exports.readSchemaFolderSync = readSchemaFolderSync;
23
22
  class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
24
23
  static setSchemaFolder(schemaFolder) {
25
24
  if (this.schemaFolder !== schemaFolder) {
@@ -42,5 +41,5 @@ class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
42
41
  return super.getSchemaById(schemaId);
43
42
  }
44
43
  }
45
- exports.default = JSONSchemasInterfaceServer;
46
44
  JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");
45
+ exports.default = JSONSchemasInterfaceServer;
package/dist/js/esse/schemaUtils.js CHANGED
@@ -1,6 +1,6 @@
1
1
  "use strict";
2
2
  Object.defineProperty(exports, "__esModule", { value: true });
3
- exports.mapObjectDeep = void 0;
3
+ exports.mapObjectDeep = mapObjectDeep;
4
4
  function mapObjectDeep(object, mapValue) {
5
5
  if (typeof object !== "object" || object === null) {
6
6
  return object;
@@ -14,4 +14,3 @@ function mapObjectDeep(object, mapValue) {
14
14
  });
15
15
  return Object.fromEntries(entries);
16
16
  }
17
- exports.mapObjectDeep = mapObjectDeep;
package/dist/js/esse/server/utils.js CHANGED
@@ -3,7 +3,8 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
3
3
  return (mod && mod.__esModule) ? mod : { "default": mod };
4
4
  };
5
5
  Object.defineProperty(exports, "__esModule", { value: true });
6
- exports.parseIncludeReferenceStatementsByDir = exports.parseIncludeReferenceStatements = void 0;
6
+ exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
7
+ exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
7
8
  /**
8
9
  * Server-side schema parsing utilities.
9
10
  *
@@ -37,7 +38,6 @@ function parseIncludeReferenceStatements(filePath) {
37
38
  }
38
39
  return dereferenced;
39
40
  }
40
- exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
41
41
  /**
42
42
  * Resolves `include` and `$ref` statements for all the JSON files inside a given directory.
43
43
  * @param dirPath directory to parse.
@@ -65,4 +65,3 @@ function parseIncludeReferenceStatementsByDir(dirPath, wrapInDataAndPath = false
65
65
  });
66
66
  return wrapInDataAndPath ? schemasWithPath : schemas;
67
67
  }
68
- exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
package/dist/js/esse/utils.js CHANGED
@@ -1,6 +1,7 @@
1
1
  "use strict";
2
2
  Object.defineProperty(exports, "__esModule", { value: true });
3
- exports.applyPatchTree = exports.applyPatchWithDotNotation = void 0;
3
+ exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
4
+ exports.applyPatchTree = applyPatchTree;
4
5
  function isPlainObject(value) {
5
6
  return value !== null && typeof value === "object" && !Array.isArray(value);
6
7
  }
@@ -28,7 +29,6 @@ function applyPatchWithDotNotation(target, path, patchValue) {
28
29
  }
29
30
  // If existingValue is undefined, we skip;
30
31
  }
31
- exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
32
32
  function applyPatchTree(schema, patchNode, pathPrefix) {
33
33
  Object.entries(patchNode).forEach(([key, value]) => {
34
34
  if (key.includes(".")) {
@@ -49,4 +49,3 @@ function applyPatchTree(schema, patchNode, pathPrefix) {
49
49
  }
50
50
  });
51
51
  }
52
- exports.applyPatchTree = applyPatchTree;
package/dist/js/schema/job.json CHANGED
@@ -3603,370 +3603,182 @@
3603
3603
  "oneOf": [
3604
3604
  {
3605
3605
  "$schema": "http://json-schema.org/draft-07/schema#",
3606
- "title": "DFT model schema",
3606
+ "title": "DFT LDA model schema",
3607
3607
  "type": "object",
3608
- "definitions": {
3609
- "lda": {
3610
- "required": [
3611
- "type",
3612
- "subtype",
3613
- "functional",
3614
- "method"
3615
- ],
3616
- "properties": {
3617
- "type": {
3618
- "const": "dft"
3619
- },
3620
- "subtype": {
3621
- "const": "lda"
3622
- },
3623
- "functional": {
3624
- "enum": [
3625
- "pz",
3626
- "pw",
3627
- "vwn",
3628
- "other"
3629
- ]
3630
- },
3631
- "method": {
3632
- "$schema": "http://json-schema.org/draft-07/schema#",
3633
- "title": "base method",
3634
- "type": "object",
3635
- "required": [
3636
- "type",
3637
- "subtype"
3638
- ],
3639
- "properties": {
3640
- "type": {
3641
- "description": "general type of this method, eg. `pseudopotential`",
3642
- "type": "string"
3643
- },
3644
- "subtype": {
3645
- "description": "general subtype of this method, eg. `ultra-soft`",
3646
- "type": "string"
3647
- },
3648
- "precision": {
3649
- "description": "Object showing the actual possible precision based on theory and implementation",
3650
- "type": "object"
3651
- },
3652
- "data": {
3653
- "description": "additional data specific to method, eg. array of pseudopotentials",
3654
- "type": "object",
3655
- "additionalProperties": true,
3656
- "properties": {
3657
- "searchText": {
3658
- "type": "string"
3659
- }
3660
- }
3661
- }
3662
- }
3663
- }
3664
- }
3608
+ "properties": {
3609
+ "type": {
3610
+ "const": "dft"
3611
+ },
3612
+ "subtype": {
3613
+ "const": "lda"
3614
+ },
3615
+ "functional": {
3616
+ "enum": [
3617
+ "pz",
3618
+ "pw",
3619
+ "vwn",
3620
+ "other"
3621
+ ]
3665
3622
  },
3666
- "gga": {
3623
+ "method": {
3624
+ "$schema": "http://json-schema.org/draft-07/schema#",
3625
+ "title": "base method",
3626
+ "type": "object",
3667
3627
  "required": [
3668
3628
  "type",
3669
- "subtype",
3670
- "functional",
3671
- "method"
3629
+ "subtype"
3672
3630
  ],
3673
3631
  "properties": {
3674
3632
  "type": {
3675
- "const": "dft"
3633
+ "description": "general type of this method, eg. `pseudopotential`",
3634
+ "type": "string"
3676
3635
  },
3677
3636
  "subtype": {
3678
- "const": "gga"
3637
+ "description": "general subtype of this method, eg. `ultra-soft`",
3638
+ "type": "string"
3679
3639
  },
3680
- "functional": {
3681
- "enum": [
3682
- "pbe",
3683
- "pbesol",
3684
- "pw91",
3685
- "other"
3686
- ]
3640
+ "precision": {
3641
+ "description": "Object showing the actual possible precision based on theory and implementation",
3642
+ "type": "object"
3687
3643
  },
3688
- "method": {
3689
- "$schema": "http://json-schema.org/draft-07/schema#",
3690
- "title": "base method",
3644
+ "data": {
3645
+ "description": "additional data specific to method, eg. array of pseudopotentials",
3691
3646
  "type": "object",
3692
- "required": [
3693
- "type",
3694
- "subtype"
3695
- ],
3647
+ "additionalProperties": true,
3696
3648
  "properties": {
3697
- "type": {
3698
- "description": "general type of this method, eg. `pseudopotential`",
3699
- "type": "string"
3700
- },
3701
- "subtype": {
3702
- "description": "general subtype of this method, eg. `ultra-soft`",
3649
+ "searchText": {
3703
3650
  "type": "string"
3704
- },
3705
- "precision": {
3706
- "description": "Object showing the actual possible precision based on theory and implementation",
3707
- "type": "object"
3708
- },
3709
- "data": {
3710
- "description": "additional data specific to method, eg. array of pseudopotentials",
3711
- "type": "object",
3712
- "additionalProperties": true,
3713
- "properties": {
3714
- "searchText": {
3715
- "type": "string"
3716
- }
3717
- }
3718
3651
  }
3719
3652
  }
3720
3653
  }
3721
3654
  }
3655
+ }
3656
+ },
3657
+ "required": [
3658
+ "type",
3659
+ "subtype",
3660
+ "functional",
3661
+ "method"
3662
+ ]
3663
+ },
3664
+ {
3665
+ "$schema": "http://json-schema.org/draft-07/schema#",
3666
+ "title": "DFT GGA model schema",
3667
+ "type": "object",
3668
+ "properties": {
3669
+ "type": {
3670
+ "const": "dft"
3722
3671
  },
3723
- "hybrid": {
3672
+ "subtype": {
3673
+ "const": "gga"
3674
+ },
3675
+ "functional": {
3676
+ "enum": [
3677
+ "pbe",
3678
+ "pbesol",
3679
+ "pw91",
3680
+ "other"
3681
+ ]
3682
+ },
3683
+ "method": {
3684
+ "$schema": "http://json-schema.org/draft-07/schema#",
3685
+ "title": "base method",
3686
+ "type": "object",
3724
3687
  "required": [
3725
3688
  "type",
3726
- "subtype",
3727
- "functional",
3728
- "method"
3689
+ "subtype"
3729
3690
  ],
3730
3691
  "properties": {
3731
3692
  "type": {
3732
- "const": "dft"
3693
+ "description": "general type of this method, eg. `pseudopotential`",
3694
+ "type": "string"
3733
3695
  },
3734
3696
  "subtype": {
3735
- "const": "hybrid"
3697
+ "description": "general subtype of this method, eg. `ultra-soft`",
3698
+ "type": "string"
3736
3699
  },
3737
- "functional": {
3738
- "enum": [
3739
- "b3lyp",
3740
- "hse06"
3741
- ]
3700
+ "precision": {
3701
+ "description": "Object showing the actual possible precision based on theory and implementation",
3702
+ "type": "object"
3742
3703
  },
3743
- "method": {
3744
- "$schema": "http://json-schema.org/draft-07/schema#",
3745
- "title": "base method",
3704
+ "data": {
3705
+ "description": "additional data specific to method, eg. array of pseudopotentials",
3746
3706
  "type": "object",
3747
- "required": [
3748
- "type",
3749
- "subtype"
3750
- ],
3707
+ "additionalProperties": true,
3751
3708
  "properties": {
3752
- "type": {
3753
- "description": "general type of this method, eg. `pseudopotential`",
3754
- "type": "string"
3755
- },
3756
- "subtype": {
3757
- "description": "general subtype of this method, eg. `ultra-soft`",
3709
+ "searchText": {
3758
3710
  "type": "string"
3759
- },
3760
- "precision": {
3761
- "description": "Object showing the actual possible precision based on theory and implementation",
3762
- "type": "object"
3763
- },
3764
- "data": {
3765
- "description": "additional data specific to method, eg. array of pseudopotentials",
3766
- "type": "object",
3767
- "additionalProperties": true,
3768
- "properties": {
3769
- "searchText": {
3770
- "type": "string"
3771
- }
3772
- }
3773
3711
  }
3774
3712
  }
3775
3713
  }
3776
3714
  }
3777
3715
  }
3778
3716
  },
3779
- "oneOf": [
3780
- {
3781
- "properties": {
3782
- "type": {
3783
- "const": "dft"
3784
- },
3785
- "subtype": {
3786
- "const": "lda"
3787
- },
3788
- "functional": {
3789
- "enum": [
3790
- "pz",
3791
- "pw",
3792
- "vwn",
3793
- "other"
3794
- ]
3795
- },
3796
- "method": {
3797
- "$schema": "http://json-schema.org/draft-07/schema#",
3798
- "title": "base method",
3799
- "type": "object",
3800
- "required": [
3801
- "type",
3802
- "subtype"
3803
- ],
3804
- "properties": {
3805
- "type": {
3806
- "description": "general type of this method, eg. `pseudopotential`",
3807
- "type": "string"
3808
- },
3809
- "subtype": {
3810
- "description": "general subtype of this method, eg. `ultra-soft`",
3811
- "type": "string"
3812
- },
3813
- "precision": {
3814
- "description": "Object showing the actual possible precision based on theory and implementation",
3815
- "type": "object"
3816
- },
3817
- "data": {
3818
- "description": "additional data specific to method, eg. array of pseudopotentials",
3819
- "type": "object",
3820
- "additionalProperties": true,
3821
- "properties": {
3822
- "searchText": {
3823
- "type": "string"
3824
- }
3825
- }
3826
- }
3827
- }
3828
- }
3829
- },
3830
- "required": [
3831
- "type",
3832
- "subtype",
3833
- "functional",
3834
- "method"
3717
+ "required": [
3718
+ "type",
3719
+ "subtype",
3720
+ "functional",
3721
+ "method"
3722
+ ]
3723
+ },
3724
+ {
3725
+ "$schema": "http://json-schema.org/draft-07/schema#",
3726
+ "title": "DFT hybrid model schema",
3727
+ "type": "object",
3728
+ "properties": {
3729
+ "type": {
3730
+ "const": "dft"
3731
+ },
3732
+ "subtype": {
3733
+ "const": "hybrid"
3734
+ },
3735
+ "functional": {
3736
+ "enum": [
3737
+ "b3lyp",
3738
+ "hse06",
3739
+ "other"
3835
3740
  ]
3836
3741
  },
3837
- {
3838
- "properties": {
3839
- "type": {
3840
- "const": "dft"
3841
- },
3842
- "subtype": {
3843
- "const": "gga"
3844
- },
3845
- "functional": {
3846
- "enum": [
3847
- "pbe",
3848
- "pbesol",
3849
- "pw91",
3850
- "other"
3851
- ]
3852
- },
3853
- "method": {
3854
- "$schema": "http://json-schema.org/draft-07/schema#",
3855
- "title": "base method",
3856
- "type": "object",
3857
- "required": [
3858
- "type",
3859
- "subtype"
3860
- ],
3861
- "properties": {
3862
- "type": {
3863
- "description": "general type of this method, eg. `pseudopotential`",
3864
- "type": "string"
3865
- },
3866
- "subtype": {
3867
- "description": "general subtype of this method, eg. `ultra-soft`",
3868
- "type": "string"
3869
- },
3870
- "precision": {
3871
- "description": "Object showing the actual possible precision based on theory and implementation",
3872
- "type": "object"
3873
- },
3874
- "data": {
3875
- "description": "additional data specific to method, eg. array of pseudopotentials",
3876
- "type": "object",
3877
- "additionalProperties": true,
3878
- "properties": {
3879
- "searchText": {
3880
- "type": "string"
3881
- }
3882
- }
3883
- }
3884
- }
3885
- }
3886
- },
3742
+ "method": {
3743
+ "$schema": "http://json-schema.org/draft-07/schema#",
3744
+ "title": "base method",
3745
+ "type": "object",
3887
3746
  "required": [
3888
3747
  "type",
3889
- "subtype",
3890
- "functional",
3891
- "method"
3892
- ]
3893
- },
3894
- {
3748
+ "subtype"
3749
+ ],
3895
3750
  "properties": {
3896
3751
  "type": {
3897
- "const": "dft"
3752
+ "description": "general type of this method, eg. `pseudopotential`",
3753
+ "type": "string"
3898
3754
  },
3899
3755
  "subtype": {
3900
- "const": "hybrid"
3756
+ "description": "general subtype of this method, eg. `ultra-soft`",
3757
+ "type": "string"
3901
3758
  },
3902
- "functional": {
3903
- "enum": [
3904
- "b3lyp",
3905
- "hse06"
3906
- ]
3759
+ "precision": {
3760
+ "description": "Object showing the actual possible precision based on theory and implementation",
3761
+ "type": "object"
3907
3762
  },
3908
- "method": {
3909
- "$schema": "http://json-schema.org/draft-07/schema#",
3910
- "title": "base method",
3763
+ "data": {
3764
+ "description": "additional data specific to method, eg. array of pseudopotentials",
3911
3765
  "type": "object",
3912
- "required": [
3913
- "type",
3914
- "subtype"
3915
- ],
3766
+ "additionalProperties": true,
3916
3767
  "properties": {
3917
- "type": {
3918
- "description": "general type of this method, eg. `pseudopotential`",
3919
- "type": "string"
3920
- },
3921
- "subtype": {
3922
- "description": "general subtype of this method, eg. `ultra-soft`",
3768
+ "searchText": {
3923
3769
  "type": "string"
3924
- },
3925
- "precision": {
3926
- "description": "Object showing the actual possible precision based on theory and implementation",
3927
- "type": "object"
3928
- },
3929
- "data": {
3930
- "description": "additional data specific to method, eg. array of pseudopotentials",
3931
- "type": "object",
3932
- "additionalProperties": true,
3933
- "properties": {
3934
- "searchText": {
3935
- "type": "string"
3936
- }
3937
- }
3938
3770
  }
3939
3771
  }
3940
3772
  }
3941
- },
3942
- "required": [
3943
- "type",
3944
- "subtype",
3945
- "functional",
3946
- "method"
3947
- ]
3773
+ }
3948
3774
  }
3949
- ],
3950
- "discriminator": {
3951
- "propertyName": "subtype"
3952
3775
  },
3953
3776
  "required": [
3954
- "type"
3955
- ],
3956
- "properties": {
3957
- "type": {
3958
- "const": "dft"
3959
- },
3960
- "subtype": {
3961
- "type": "string"
3962
- },
3963
- "functional": {
3964
- "type": "string"
3965
- },
3966
- "method": {
3967
- "type": "object"
3968
- }
3969
- }
3777
+ "type",
3778
+ "subtype",
3779
+ "functional",
3780
+ "method"
3781
+ ]
3970
3782
  },
3971
3783
  {
3972
3784
  "$schema": "http://json-schema.org/draft-07/schema#",
@@ -4080,7 +3892,7 @@
4080
3892
  }
4081
3893
  ],
4082
3894
  "discriminator": {
4083
- "propertyName": "type"
3895
+ "propertyName": "subtype"
4084
3896
  }
4085
3897
  },
4086
3898
  "application": {