@mat3ra/esse 2026.6.5-0 → 2026.6.16-0

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 (41) hide show
  1. package/dist/js/esse/JSONSchemasInterface.js +1 -1
  2. package/dist/js/esse/JSONSchemasInterfaceServer.js +3 -2
  3. package/dist/js/esse/schemaUtils.js +2 -1
  4. package/dist/js/esse/server/utils.js +3 -2
  5. package/dist/js/esse/utils.js +3 -2
  6. package/dist/js/example/core/reusable/formation_energy_contribution.json +9 -0
  7. package/dist/js/example/properties_directory/non_scalar/formation_energy_contributions.json +32 -0
  8. package/dist/js/schema/core/reusable/formation_energy_contribution.json +53 -0
  9. package/dist/js/schema/job.json +378 -0
  10. package/dist/js/schema/properties_directory/enum_options.json +8 -1
  11. package/dist/js/schema/properties_directory/non_scalar/formation_energy_contributions.json +73 -0
  12. package/dist/js/schema/properties_directory/non_scalar/workflow.json +378 -0
  13. package/dist/js/schema/property/holder.json +450 -0
  14. package/dist/js/schema/workflow/base.json +378 -0
  15. package/dist/js/schema/workflow/subworkflow/mixin.json +189 -0
  16. package/dist/js/schema/workflow/subworkflow/unit.json +189 -0
  17. package/dist/js/schema/workflow/subworkflow.json +189 -0
  18. package/dist/js/schema/workflow/unit/error.json +190 -0
  19. package/dist/js/schema/workflow/unit/mixins/error.json +18 -0
  20. package/dist/js/schema/workflow/unit.json +189 -0
  21. package/dist/js/schema/workflow.json +378 -0
  22. package/dist/js/schemas.json +1 -1
  23. package/dist/js/scripts/compileTs.js +1 -1
  24. package/dist/js/scripts/setSchemaIds.js +1 -1
  25. package/dist/js/types.d.ts +1694 -76
  26. package/dist/js/types.js +5 -5
  27. package/dist/js/utils/ajv.js +5 -4
  28. package/dist/js/utils/common.js +3 -2
  29. package/dist/js/utils/filesystem.js +3 -2
  30. package/example/core/reusable/formation_energy_contribution.json +9 -0
  31. package/example/properties_directory/non-scalar/formation_energy_contributions.json +32 -0
  32. package/manifest/properties.yaml +5 -0
  33. package/package.json +1 -1
  34. package/schema/core/reusable/formation_energy_contribution.json +53 -0
  35. package/schema/properties_directory/enum_options.json +8 -1
  36. package/schema/properties_directory/non-scalar/formation_energy_contributions.json +24 -0
  37. package/schema/property/holder.json +3 -0
  38. package/schema/workflow/subworkflow/unit.json +3 -0
  39. package/schema/workflow/unit/error.json +14 -0
  40. package/schema/workflow/unit/mixins/error.json +18 -0
  41. package/schema/workflow/unit.json +3 -0
@@ -5090,6 +5090,40 @@ export interface FileMetadata {
5090
5090
  */
5091
5091
  filetype?: string;
5092
5092
  }
5093
+ /** Schema dist/js/schema/core/reusable/formation_energy_contribution.json */
5094
+ /**
5095
+ * Total energy contribution of one material used in formation energy calculation.
5096
+ */
5097
+ export interface FormationEnergyContributionSchema {
5098
+ /**
5099
+ * formula or label for the material used in the formation energy calculation
5100
+ */
5101
+ formula: string;
5102
+ /**
5103
+ * number of atoms in the material
5104
+ */
5105
+ n_atoms: number;
5106
+ /**
5107
+ * whether the material is an elemental reference
5108
+ */
5109
+ is_elemental: boolean;
5110
+ /**
5111
+ * total energy of the material
5112
+ */
5113
+ total_energy: number;
5114
+ /**
5115
+ * total energy per atom of the material
5116
+ */
5117
+ total_energy_per_atom: number;
5118
+ /**
5119
+ * precision value for the total energy property
5120
+ */
5121
+ precision_value: number;
5122
+ /**
5123
+ * metric used to report total energy precision
5124
+ */
5125
+ precision_metric: "unknown" | "KPPRA" | "spacing";
5126
+ }
5093
5127
  /** Schema dist/js/schema/core/reusable/frequency_function_matrix.json */
5094
5128
  /**
5095
5129
  * Schema for a function of frequency yielding a nx3 matrix
@@ -7550,6 +7584,106 @@ export interface JobSchema {
7550
7584
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
7551
7585
  */
7552
7586
  value: string | boolean | number;
7587
+ } | {
7588
+ /**
7589
+ * entity identity
7590
+ */
7591
+ _id?: string;
7592
+ /**
7593
+ * entity slug
7594
+ */
7595
+ slug?: string;
7596
+ systemName?: string;
7597
+ /**
7598
+ * entity's schema version. Used to distinct between different schemas.
7599
+ */
7600
+ schemaVersion?: string;
7601
+ /**
7602
+ * entity name
7603
+ */
7604
+ name: string;
7605
+ /**
7606
+ * Identifies that entity is defaultable
7607
+ */
7608
+ isDefault?: boolean;
7609
+ /**
7610
+ * names of the pre-processors for this calculation
7611
+ */
7612
+ preProcessors: {
7613
+ /**
7614
+ * The name of this item. e.g. scf_accuracy
7615
+ */
7616
+ name: string;
7617
+ [k: string]: unknown;
7618
+ }[];
7619
+ /**
7620
+ * names of the post-processors for this calculation
7621
+ */
7622
+ postProcessors: {
7623
+ /**
7624
+ * The name of this item. e.g. scf_accuracy
7625
+ */
7626
+ name: string;
7627
+ [k: string]: unknown;
7628
+ }[];
7629
+ /**
7630
+ * names of the monitors for this calculation
7631
+ */
7632
+ monitors: {
7633
+ /**
7634
+ * The name of this item. e.g. scf_accuracy
7635
+ */
7636
+ name: string;
7637
+ [k: string]: unknown;
7638
+ }[];
7639
+ /**
7640
+ * names of the results for this calculation
7641
+ */
7642
+ results: {
7643
+ /**
7644
+ * The name of this item. e.g. scf_accuracy
7645
+ */
7646
+ name: string;
7647
+ [k: string]: unknown;
7648
+ }[];
7649
+ /**
7650
+ * entity tags
7651
+ */
7652
+ tags?: string[];
7653
+ /**
7654
+ * Status of the unit.
7655
+ */
7656
+ status?: "idle" | "active" | "warning" | "error" | "finished";
7657
+ statusTrack?: {
7658
+ trackedAt: number;
7659
+ status: string;
7660
+ repetition?: number;
7661
+ }[];
7662
+ isDraft?: boolean;
7663
+ /**
7664
+ * type of the unit
7665
+ */
7666
+ type: "error";
7667
+ /**
7668
+ * Whether this unit is the first one to be executed.
7669
+ */
7670
+ head?: boolean;
7671
+ /**
7672
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
7673
+ */
7674
+ flowchartId: string;
7675
+ /**
7676
+ * Next unit's flowchartId. If empty, the current unit is the last.
7677
+ */
7678
+ next?: string;
7679
+ /**
7680
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
7681
+ */
7682
+ enableRender?: boolean;
7683
+ /**
7684
+ * JSON string with validation/hydration details: { error, json, schema }
7685
+ */
7686
+ reason: string;
7553
7687
  })[];
7554
7688
  model: {
7555
7689
  type: "dft";
@@ -8083,6 +8217,106 @@ export interface JobSchema {
8083
8217
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
8084
8218
  */
8085
8219
  enableRender?: boolean;
8220
+ } | {
8221
+ /**
8222
+ * entity identity
8223
+ */
8224
+ _id?: string;
8225
+ /**
8226
+ * entity slug
8227
+ */
8228
+ slug?: string;
8229
+ systemName?: string;
8230
+ /**
8231
+ * entity's schema version. Used to distinct between different schemas.
8232
+ */
8233
+ schemaVersion?: string;
8234
+ /**
8235
+ * entity name
8236
+ */
8237
+ name: string;
8238
+ /**
8239
+ * Identifies that entity is defaultable
8240
+ */
8241
+ isDefault?: boolean;
8242
+ /**
8243
+ * names of the pre-processors for this calculation
8244
+ */
8245
+ preProcessors: {
8246
+ /**
8247
+ * The name of this item. e.g. scf_accuracy
8248
+ */
8249
+ name: string;
8250
+ [k: string]: unknown;
8251
+ }[];
8252
+ /**
8253
+ * names of the post-processors for this calculation
8254
+ */
8255
+ postProcessors: {
8256
+ /**
8257
+ * The name of this item. e.g. scf_accuracy
8258
+ */
8259
+ name: string;
8260
+ [k: string]: unknown;
8261
+ }[];
8262
+ /**
8263
+ * names of the monitors for this calculation
8264
+ */
8265
+ monitors: {
8266
+ /**
8267
+ * The name of this item. e.g. scf_accuracy
8268
+ */
8269
+ name: string;
8270
+ [k: string]: unknown;
8271
+ }[];
8272
+ /**
8273
+ * names of the results for this calculation
8274
+ */
8275
+ results: {
8276
+ /**
8277
+ * The name of this item. e.g. scf_accuracy
8278
+ */
8279
+ name: string;
8280
+ [k: string]: unknown;
8281
+ }[];
8282
+ /**
8283
+ * entity tags
8284
+ */
8285
+ tags?: string[];
8286
+ /**
8287
+ * Status of the unit.
8288
+ */
8289
+ status?: "idle" | "active" | "warning" | "error" | "finished";
8290
+ statusTrack?: {
8291
+ trackedAt: number;
8292
+ status: string;
8293
+ repetition?: number;
8294
+ }[];
8295
+ isDraft?: boolean;
8296
+ /**
8297
+ * type of the unit
8298
+ */
8299
+ type: "error";
8300
+ /**
8301
+ * Whether this unit is the first one to be executed.
8302
+ */
8303
+ head?: boolean;
8304
+ /**
8305
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
8306
+ */
8307
+ flowchartId: string;
8308
+ /**
8309
+ * Next unit's flowchartId. If empty, the current unit is the last.
8310
+ */
8311
+ next?: string;
8312
+ /**
8313
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
8314
+ */
8315
+ enableRender?: boolean;
8316
+ /**
8317
+ * JSON string with validation/hydration details: { error, json, schema }
8318
+ */
8319
+ reason: string;
8086
8320
  })[];
8087
8321
  /**
8088
8322
  * information about the main application used for workflow categorization by application in standata.
@@ -52211,7 +52445,7 @@ export type ExternalSource = "ICSD" | "MaterialsProject" | "MaterialsProjectLega
52211
52445
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
52212
52446
  * via the `definition` "PropertyType".
52213
52447
  */
52214
- export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object";
52448
+ export type PropertyType = "scalar" | "non-scalar" | "tensor" | "object" | "array-of-objects";
52215
52449
  /**
52216
52450
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
52217
52451
  * via the `definition` "ScalarPropertyEnum".
@@ -52232,6 +52466,11 @@ export type TensorPropertyEnum = "atomic_forces" | "magnetic_moments" | "stress_
52232
52466
  * via the `definition` "ObjectPropertyEnum".
52233
52467
  */
52234
52468
  export type ObjectPropertyEnum = "total_energy_contributions";
52469
+ /**
52470
+ * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
52471
+ * via the `definition` "ArrayOfObjectsPropertyEnum".
52472
+ */
52473
+ export type ArrayOfObjectsPropertyEnum = "formation_energy_contributions";
52235
52474
  /**
52236
52475
  * This interface was referenced by `PropertiesDirectoryEnumOptions`'s JSON-Schema
52237
52476
  * via the `definition` "ProtoPropertyEnum".
@@ -52513,71 +52752,108 @@ export interface FinalStructurePropertySchema {
52513
52752
  */
52514
52753
  materialId: string;
52515
52754
  }
52516
- /** Schema dist/js/schema/properties_directory/non_scalar/hubbard_u.json */
52755
+ /** Schema dist/js/schema/properties_directory/non_scalar/formation_energy_contributions.json */
52517
52756
  /**
52518
- * Hubbard U values in eV corresponding to atomic species, orbital and site number.
52757
+ * Elemental reference total energies used to calculate formation energy.
52519
52758
  */
52520
- export interface HubbardUParametersPropertySchema {
52521
- name: "hubbard_u";
52522
- units: "eV";
52759
+ export interface FormationEnergyContributionsPropertySchema {
52760
+ name: "formation_energy_contributions";
52523
52761
  values: {
52524
52762
  /**
52525
- * Site number or index in the lattice
52763
+ * formula or label for the material used in the formation energy calculation
52526
52764
  */
52527
- id: number;
52765
+ formula: string;
52528
52766
  /**
52529
- * Example: Co1, Mn
52767
+ * number of atoms in the material
52530
52768
  */
52531
- atomicSpecies: string;
52532
- orbitalName: string;
52769
+ n_atoms: number;
52533
52770
  /**
52534
- * Value related to a specific property, e.g., Hubbard U, V etc.
52771
+ * whether the material is an elemental reference
52535
52772
  */
52536
- value: number;
52773
+ is_elemental: boolean;
52774
+ /**
52775
+ * total energy of the material
52776
+ */
52777
+ total_energy: number;
52778
+ /**
52779
+ * total energy per atom of the material
52780
+ */
52781
+ total_energy_per_atom: number;
52782
+ /**
52783
+ * precision value for the total energy property
52784
+ */
52785
+ precision_value: number;
52786
+ /**
52787
+ * metric used to report total energy precision
52788
+ */
52789
+ precision_metric: "unknown" | "KPPRA" | "spacing";
52537
52790
  }[];
52538
52791
  }
52539
- /** Schema dist/js/schema/properties_directory/non_scalar/hubbard_v.json */
52792
+ /** Schema dist/js/schema/properties_directory/non_scalar/hubbard_u.json */
52540
52793
  /**
52541
- * Hubbard V values corresponding to atomic pairs
52794
+ * Hubbard U values in eV corresponding to atomic species, orbital and site number.
52542
52795
  */
52543
- export interface HubbardVParametersPropertySchema {
52544
- name: "hubbard_v";
52796
+ export interface HubbardUParametersPropertySchema {
52797
+ name: "hubbard_u";
52545
52798
  units: "eV";
52546
52799
  values: {
52547
52800
  /**
52548
52801
  * Site number or index in the lattice
52549
52802
  */
52550
52803
  id: number;
52551
- /**
52552
- * Site number or index in the lattice of second site
52553
- */
52554
- id2: number;
52555
52804
  /**
52556
52805
  * Example: Co1, Mn
52557
52806
  */
52558
52807
  atomicSpecies: string;
52559
- /**
52560
- * Example: Co2, O
52561
- */
52562
- atomicSpecies2: string;
52563
- orbitalName?: string;
52564
- orbitalName2?: string;
52565
- /**
52566
- * Distance between two sites in Bohr.
52567
- */
52568
- distance?: number;
52808
+ orbitalName: string;
52569
52809
  /**
52570
52810
  * Value related to a specific property, e.g., Hubbard U, V etc.
52571
52811
  */
52572
52812
  value: number;
52573
52813
  }[];
52574
52814
  }
52575
- /** Schema dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json */
52815
+ /** Schema dist/js/schema/properties_directory/non_scalar/hubbard_v.json */
52576
52816
  /**
52577
- * Hubbard V value in eV for nearest neighbors used in hp.x output parsing
52817
+ * Hubbard V values corresponding to atomic pairs
52578
52818
  */
52579
- export interface HubbardVNNParametersPropertySchema {
52580
- name: "hubbard_v_nn";
52819
+ export interface HubbardVParametersPropertySchema {
52820
+ name: "hubbard_v";
52821
+ units: "eV";
52822
+ values: {
52823
+ /**
52824
+ * Site number or index in the lattice
52825
+ */
52826
+ id: number;
52827
+ /**
52828
+ * Site number or index in the lattice of second site
52829
+ */
52830
+ id2: number;
52831
+ /**
52832
+ * Example: Co1, Mn
52833
+ */
52834
+ atomicSpecies: string;
52835
+ /**
52836
+ * Example: Co2, O
52837
+ */
52838
+ atomicSpecies2: string;
52839
+ orbitalName?: string;
52840
+ orbitalName2?: string;
52841
+ /**
52842
+ * Distance between two sites in Bohr.
52843
+ */
52844
+ distance?: number;
52845
+ /**
52846
+ * Value related to a specific property, e.g., Hubbard U, V etc.
52847
+ */
52848
+ value: number;
52849
+ }[];
52850
+ }
52851
+ /** Schema dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json */
52852
+ /**
52853
+ * Hubbard V value in eV for nearest neighbors used in hp.x output parsing
52854
+ */
52855
+ export interface HubbardVNNParametersPropertySchema {
52856
+ name: "hubbard_v_nn";
52581
52857
  units: "eV";
52582
52858
  values: {
52583
52859
  /**
@@ -54609,6 +54885,106 @@ export interface WorkflowPropertySchema {
54609
54885
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
54610
54886
  */
54611
54887
  value: string | boolean | number;
54888
+ } | {
54889
+ /**
54890
+ * entity identity
54891
+ */
54892
+ _id?: string;
54893
+ /**
54894
+ * entity slug
54895
+ */
54896
+ slug?: string;
54897
+ systemName?: string;
54898
+ /**
54899
+ * entity's schema version. Used to distinct between different schemas.
54900
+ */
54901
+ schemaVersion?: string;
54902
+ /**
54903
+ * entity name
54904
+ */
54905
+ name: string;
54906
+ /**
54907
+ * Identifies that entity is defaultable
54908
+ */
54909
+ isDefault?: boolean;
54910
+ /**
54911
+ * names of the pre-processors for this calculation
54912
+ */
54913
+ preProcessors: {
54914
+ /**
54915
+ * The name of this item. e.g. scf_accuracy
54916
+ */
54917
+ name: string;
54918
+ [k: string]: unknown;
54919
+ }[];
54920
+ /**
54921
+ * names of the post-processors for this calculation
54922
+ */
54923
+ postProcessors: {
54924
+ /**
54925
+ * The name of this item. e.g. scf_accuracy
54926
+ */
54927
+ name: string;
54928
+ [k: string]: unknown;
54929
+ }[];
54930
+ /**
54931
+ * names of the monitors for this calculation
54932
+ */
54933
+ monitors: {
54934
+ /**
54935
+ * The name of this item. e.g. scf_accuracy
54936
+ */
54937
+ name: string;
54938
+ [k: string]: unknown;
54939
+ }[];
54940
+ /**
54941
+ * names of the results for this calculation
54942
+ */
54943
+ results: {
54944
+ /**
54945
+ * The name of this item. e.g. scf_accuracy
54946
+ */
54947
+ name: string;
54948
+ [k: string]: unknown;
54949
+ }[];
54950
+ /**
54951
+ * entity tags
54952
+ */
54953
+ tags?: string[];
54954
+ /**
54955
+ * Status of the unit.
54956
+ */
54957
+ status?: "idle" | "active" | "warning" | "error" | "finished";
54958
+ statusTrack?: {
54959
+ trackedAt: number;
54960
+ status: string;
54961
+ repetition?: number;
54962
+ }[];
54963
+ isDraft?: boolean;
54964
+ /**
54965
+ * type of the unit
54966
+ */
54967
+ type: "error";
54968
+ /**
54969
+ * Whether this unit is the first one to be executed.
54970
+ */
54971
+ head?: boolean;
54972
+ /**
54973
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
54974
+ */
54975
+ flowchartId: string;
54976
+ /**
54977
+ * Next unit's flowchartId. If empty, the current unit is the last.
54978
+ */
54979
+ next?: string;
54980
+ /**
54981
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
54982
+ */
54983
+ enableRender?: boolean;
54984
+ /**
54985
+ * JSON string with validation/hydration details: { error, json, schema }
54986
+ */
54987
+ reason: string;
54612
54988
  })[];
54613
54989
  model: {
54614
54990
  type: "dft";
@@ -55142,6 +55518,106 @@ export interface WorkflowPropertySchema {
55142
55518
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
55143
55519
  */
55144
55520
  enableRender?: boolean;
55521
+ } | {
55522
+ /**
55523
+ * entity identity
55524
+ */
55525
+ _id?: string;
55526
+ /**
55527
+ * entity slug
55528
+ */
55529
+ slug?: string;
55530
+ systemName?: string;
55531
+ /**
55532
+ * entity's schema version. Used to distinct between different schemas.
55533
+ */
55534
+ schemaVersion?: string;
55535
+ /**
55536
+ * entity name
55537
+ */
55538
+ name: string;
55539
+ /**
55540
+ * Identifies that entity is defaultable
55541
+ */
55542
+ isDefault?: boolean;
55543
+ /**
55544
+ * names of the pre-processors for this calculation
55545
+ */
55546
+ preProcessors: {
55547
+ /**
55548
+ * The name of this item. e.g. scf_accuracy
55549
+ */
55550
+ name: string;
55551
+ [k: string]: unknown;
55552
+ }[];
55553
+ /**
55554
+ * names of the post-processors for this calculation
55555
+ */
55556
+ postProcessors: {
55557
+ /**
55558
+ * The name of this item. e.g. scf_accuracy
55559
+ */
55560
+ name: string;
55561
+ [k: string]: unknown;
55562
+ }[];
55563
+ /**
55564
+ * names of the monitors for this calculation
55565
+ */
55566
+ monitors: {
55567
+ /**
55568
+ * The name of this item. e.g. scf_accuracy
55569
+ */
55570
+ name: string;
55571
+ [k: string]: unknown;
55572
+ }[];
55573
+ /**
55574
+ * names of the results for this calculation
55575
+ */
55576
+ results: {
55577
+ /**
55578
+ * The name of this item. e.g. scf_accuracy
55579
+ */
55580
+ name: string;
55581
+ [k: string]: unknown;
55582
+ }[];
55583
+ /**
55584
+ * entity tags
55585
+ */
55586
+ tags?: string[];
55587
+ /**
55588
+ * Status of the unit.
55589
+ */
55590
+ status?: "idle" | "active" | "warning" | "error" | "finished";
55591
+ statusTrack?: {
55592
+ trackedAt: number;
55593
+ status: string;
55594
+ repetition?: number;
55595
+ }[];
55596
+ isDraft?: boolean;
55597
+ /**
55598
+ * type of the unit
55599
+ */
55600
+ type: "error";
55601
+ /**
55602
+ * Whether this unit is the first one to be executed.
55603
+ */
55604
+ head?: boolean;
55605
+ /**
55606
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
55607
+ */
55608
+ flowchartId: string;
55609
+ /**
55610
+ * Next unit's flowchartId. If empty, the current unit is the last.
55611
+ */
55612
+ next?: string;
55613
+ /**
55614
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
55615
+ */
55616
+ enableRender?: boolean;
55617
+ /**
55618
+ * JSON string with validation/hydration details: { error, json, schema }
55619
+ */
55620
+ reason: string;
55145
55621
  })[];
55146
55622
  /**
55147
55623
  * information about the main application used for workflow categorization by application in standata.
@@ -56178,6 +56654,38 @@ export interface PropertyHolderSchema {
56178
56654
  };
56179
56655
  name: "total_energy_contributions";
56180
56656
  units?: "kcal/mol" | "kJ/mol" | "eV" | "J/mol" | "hartree" | "cm-1" | "Ry" | "eV/atom";
56657
+ } | {
56658
+ name: "formation_energy_contributions";
56659
+ values: {
56660
+ /**
56661
+ * formula or label for the material used in the formation energy calculation
56662
+ */
56663
+ formula: string;
56664
+ /**
56665
+ * number of atoms in the material
56666
+ */
56667
+ n_atoms: number;
56668
+ /**
56669
+ * whether the material is an elemental reference
56670
+ */
56671
+ is_elemental: boolean;
56672
+ /**
56673
+ * total energy of the material
56674
+ */
56675
+ total_energy: number;
56676
+ /**
56677
+ * total energy per atom of the material
56678
+ */
56679
+ total_energy_per_atom: number;
56680
+ /**
56681
+ * precision value for the total energy property
56682
+ */
56683
+ precision_value: number;
56684
+ /**
56685
+ * metric used to report total energy precision
56686
+ */
56687
+ precision_metric: "unknown" | "KPPRA" | "spacing";
56688
+ }[];
56181
56689
  } | {
56182
56690
  xAxis: {
56183
56691
  /**
@@ -58226,6 +58734,106 @@ export interface PropertyHolderSchema {
58226
58734
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
58227
58735
  */
58228
58736
  value: string | boolean | number;
58737
+ } | {
58738
+ /**
58739
+ * entity identity
58740
+ */
58741
+ _id?: string;
58742
+ /**
58743
+ * entity slug
58744
+ */
58745
+ slug?: string;
58746
+ systemName?: string;
58747
+ /**
58748
+ * entity's schema version. Used to distinct between different schemas.
58749
+ */
58750
+ schemaVersion?: string;
58751
+ /**
58752
+ * entity name
58753
+ */
58754
+ name: string;
58755
+ /**
58756
+ * Identifies that entity is defaultable
58757
+ */
58758
+ isDefault?: boolean;
58759
+ /**
58760
+ * names of the pre-processors for this calculation
58761
+ */
58762
+ preProcessors: {
58763
+ /**
58764
+ * The name of this item. e.g. scf_accuracy
58765
+ */
58766
+ name: string;
58767
+ [k: string]: unknown;
58768
+ }[];
58769
+ /**
58770
+ * names of the post-processors for this calculation
58771
+ */
58772
+ postProcessors: {
58773
+ /**
58774
+ * The name of this item. e.g. scf_accuracy
58775
+ */
58776
+ name: string;
58777
+ [k: string]: unknown;
58778
+ }[];
58779
+ /**
58780
+ * names of the monitors for this calculation
58781
+ */
58782
+ monitors: {
58783
+ /**
58784
+ * The name of this item. e.g. scf_accuracy
58785
+ */
58786
+ name: string;
58787
+ [k: string]: unknown;
58788
+ }[];
58789
+ /**
58790
+ * names of the results for this calculation
58791
+ */
58792
+ results: {
58793
+ /**
58794
+ * The name of this item. e.g. scf_accuracy
58795
+ */
58796
+ name: string;
58797
+ [k: string]: unknown;
58798
+ }[];
58799
+ /**
58800
+ * entity tags
58801
+ */
58802
+ tags?: string[];
58803
+ /**
58804
+ * Status of the unit.
58805
+ */
58806
+ status?: "idle" | "active" | "warning" | "error" | "finished";
58807
+ statusTrack?: {
58808
+ trackedAt: number;
58809
+ status: string;
58810
+ repetition?: number;
58811
+ }[];
58812
+ isDraft?: boolean;
58813
+ /**
58814
+ * type of the unit
58815
+ */
58816
+ type: "error";
58817
+ /**
58818
+ * Whether this unit is the first one to be executed.
58819
+ */
58820
+ head?: boolean;
58821
+ /**
58822
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
58823
+ */
58824
+ flowchartId: string;
58825
+ /**
58826
+ * Next unit's flowchartId. If empty, the current unit is the last.
58827
+ */
58828
+ next?: string;
58829
+ /**
58830
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
58831
+ */
58832
+ enableRender?: boolean;
58833
+ /**
58834
+ * JSON string with validation/hydration details: { error, json, schema }
58835
+ */
58836
+ reason: string;
58229
58837
  })[];
58230
58838
  model: {
58231
58839
  type: "dft";
@@ -58759,6 +59367,106 @@ export interface PropertyHolderSchema {
58759
59367
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
58760
59368
  */
58761
59369
  enableRender?: boolean;
59370
+ } | {
59371
+ /**
59372
+ * entity identity
59373
+ */
59374
+ _id?: string;
59375
+ /**
59376
+ * entity slug
59377
+ */
59378
+ slug?: string;
59379
+ systemName?: string;
59380
+ /**
59381
+ * entity's schema version. Used to distinct between different schemas.
59382
+ */
59383
+ schemaVersion?: string;
59384
+ /**
59385
+ * entity name
59386
+ */
59387
+ name: string;
59388
+ /**
59389
+ * Identifies that entity is defaultable
59390
+ */
59391
+ isDefault?: boolean;
59392
+ /**
59393
+ * names of the pre-processors for this calculation
59394
+ */
59395
+ preProcessors: {
59396
+ /**
59397
+ * The name of this item. e.g. scf_accuracy
59398
+ */
59399
+ name: string;
59400
+ [k: string]: unknown;
59401
+ }[];
59402
+ /**
59403
+ * names of the post-processors for this calculation
59404
+ */
59405
+ postProcessors: {
59406
+ /**
59407
+ * The name of this item. e.g. scf_accuracy
59408
+ */
59409
+ name: string;
59410
+ [k: string]: unknown;
59411
+ }[];
59412
+ /**
59413
+ * names of the monitors for this calculation
59414
+ */
59415
+ monitors: {
59416
+ /**
59417
+ * The name of this item. e.g. scf_accuracy
59418
+ */
59419
+ name: string;
59420
+ [k: string]: unknown;
59421
+ }[];
59422
+ /**
59423
+ * names of the results for this calculation
59424
+ */
59425
+ results: {
59426
+ /**
59427
+ * The name of this item. e.g. scf_accuracy
59428
+ */
59429
+ name: string;
59430
+ [k: string]: unknown;
59431
+ }[];
59432
+ /**
59433
+ * entity tags
59434
+ */
59435
+ tags?: string[];
59436
+ /**
59437
+ * Status of the unit.
59438
+ */
59439
+ status?: "idle" | "active" | "warning" | "error" | "finished";
59440
+ statusTrack?: {
59441
+ trackedAt: number;
59442
+ status: string;
59443
+ repetition?: number;
59444
+ }[];
59445
+ isDraft?: boolean;
59446
+ /**
59447
+ * type of the unit
59448
+ */
59449
+ type: "error";
59450
+ /**
59451
+ * Whether this unit is the first one to be executed.
59452
+ */
59453
+ head?: boolean;
59454
+ /**
59455
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
59456
+ */
59457
+ flowchartId: string;
59458
+ /**
59459
+ * Next unit's flowchartId. If empty, the current unit is the last.
59460
+ */
59461
+ next?: string;
59462
+ /**
59463
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
59464
+ */
59465
+ enableRender?: boolean;
59466
+ /**
59467
+ * JSON string with validation/hydration details: { error, json, schema }
59468
+ */
59469
+ reason: string;
58762
59470
  })[];
58763
59471
  /**
58764
59472
  * information about the main application used for workflow categorization by application in standata.
@@ -64221,6 +64929,106 @@ export interface BaseWorkflowSchema {
64221
64929
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
64222
64930
  */
64223
64931
  value: string | boolean | number;
64932
+ } | {
64933
+ /**
64934
+ * entity identity
64935
+ */
64936
+ _id?: string;
64937
+ /**
64938
+ * entity slug
64939
+ */
64940
+ slug?: string;
64941
+ systemName?: string;
64942
+ /**
64943
+ * entity's schema version. Used to distinct between different schemas.
64944
+ */
64945
+ schemaVersion?: string;
64946
+ /**
64947
+ * entity name
64948
+ */
64949
+ name: string;
64950
+ /**
64951
+ * Identifies that entity is defaultable
64952
+ */
64953
+ isDefault?: boolean;
64954
+ /**
64955
+ * names of the pre-processors for this calculation
64956
+ */
64957
+ preProcessors: {
64958
+ /**
64959
+ * The name of this item. e.g. scf_accuracy
64960
+ */
64961
+ name: string;
64962
+ [k: string]: unknown;
64963
+ }[];
64964
+ /**
64965
+ * names of the post-processors for this calculation
64966
+ */
64967
+ postProcessors: {
64968
+ /**
64969
+ * The name of this item. e.g. scf_accuracy
64970
+ */
64971
+ name: string;
64972
+ [k: string]: unknown;
64973
+ }[];
64974
+ /**
64975
+ * names of the monitors for this calculation
64976
+ */
64977
+ monitors: {
64978
+ /**
64979
+ * The name of this item. e.g. scf_accuracy
64980
+ */
64981
+ name: string;
64982
+ [k: string]: unknown;
64983
+ }[];
64984
+ /**
64985
+ * names of the results for this calculation
64986
+ */
64987
+ results: {
64988
+ /**
64989
+ * The name of this item. e.g. scf_accuracy
64990
+ */
64991
+ name: string;
64992
+ [k: string]: unknown;
64993
+ }[];
64994
+ /**
64995
+ * entity tags
64996
+ */
64997
+ tags?: string[];
64998
+ /**
64999
+ * Status of the unit.
65000
+ */
65001
+ status?: "idle" | "active" | "warning" | "error" | "finished";
65002
+ statusTrack?: {
65003
+ trackedAt: number;
65004
+ status: string;
65005
+ repetition?: number;
65006
+ }[];
65007
+ isDraft?: boolean;
65008
+ /**
65009
+ * type of the unit
65010
+ */
65011
+ type: "error";
65012
+ /**
65013
+ * Whether this unit is the first one to be executed.
65014
+ */
65015
+ head?: boolean;
65016
+ /**
65017
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
65018
+ */
65019
+ flowchartId: string;
65020
+ /**
65021
+ * Next unit's flowchartId. If empty, the current unit is the last.
65022
+ */
65023
+ next?: string;
65024
+ /**
65025
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
65026
+ */
65027
+ enableRender?: boolean;
65028
+ /**
65029
+ * JSON string with validation/hydration details: { error, json, schema }
65030
+ */
65031
+ reason: string;
64224
65032
  })[];
64225
65033
  model: {
64226
65034
  type: "dft";
@@ -64754,6 +65562,106 @@ export interface BaseWorkflowSchema {
64754
65562
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
64755
65563
  */
64756
65564
  enableRender?: boolean;
65565
+ } | {
65566
+ /**
65567
+ * entity identity
65568
+ */
65569
+ _id?: string;
65570
+ /**
65571
+ * entity slug
65572
+ */
65573
+ slug?: string;
65574
+ systemName?: string;
65575
+ /**
65576
+ * entity's schema version. Used to distinct between different schemas.
65577
+ */
65578
+ schemaVersion?: string;
65579
+ /**
65580
+ * entity name
65581
+ */
65582
+ name: string;
65583
+ /**
65584
+ * Identifies that entity is defaultable
65585
+ */
65586
+ isDefault?: boolean;
65587
+ /**
65588
+ * names of the pre-processors for this calculation
65589
+ */
65590
+ preProcessors: {
65591
+ /**
65592
+ * The name of this item. e.g. scf_accuracy
65593
+ */
65594
+ name: string;
65595
+ [k: string]: unknown;
65596
+ }[];
65597
+ /**
65598
+ * names of the post-processors for this calculation
65599
+ */
65600
+ postProcessors: {
65601
+ /**
65602
+ * The name of this item. e.g. scf_accuracy
65603
+ */
65604
+ name: string;
65605
+ [k: string]: unknown;
65606
+ }[];
65607
+ /**
65608
+ * names of the monitors for this calculation
65609
+ */
65610
+ monitors: {
65611
+ /**
65612
+ * The name of this item. e.g. scf_accuracy
65613
+ */
65614
+ name: string;
65615
+ [k: string]: unknown;
65616
+ }[];
65617
+ /**
65618
+ * names of the results for this calculation
65619
+ */
65620
+ results: {
65621
+ /**
65622
+ * The name of this item. e.g. scf_accuracy
65623
+ */
65624
+ name: string;
65625
+ [k: string]: unknown;
65626
+ }[];
65627
+ /**
65628
+ * entity tags
65629
+ */
65630
+ tags?: string[];
65631
+ /**
65632
+ * Status of the unit.
65633
+ */
65634
+ status?: "idle" | "active" | "warning" | "error" | "finished";
65635
+ statusTrack?: {
65636
+ trackedAt: number;
65637
+ status: string;
65638
+ repetition?: number;
65639
+ }[];
65640
+ isDraft?: boolean;
65641
+ /**
65642
+ * type of the unit
65643
+ */
65644
+ type: "error";
65645
+ /**
65646
+ * Whether this unit is the first one to be executed.
65647
+ */
65648
+ head?: boolean;
65649
+ /**
65650
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
65651
+ */
65652
+ flowchartId: string;
65653
+ /**
65654
+ * Next unit's flowchartId. If empty, the current unit is the last.
65655
+ */
65656
+ next?: string;
65657
+ /**
65658
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
65659
+ */
65660
+ enableRender?: boolean;
65661
+ /**
65662
+ * JSON string with validation/hydration details: { error, json, schema }
65663
+ */
65664
+ reason: string;
64757
65665
  })[];
64758
65666
  /**
64759
65667
  * information about the main application used for workflow categorization by application in standata.
@@ -66456,6 +67364,106 @@ export interface SubworkflowMixinSchema {
66456
67364
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
66457
67365
  */
66458
67366
  value: string | boolean | number;
67367
+ } | {
67368
+ /**
67369
+ * entity identity
67370
+ */
67371
+ _id?: string;
67372
+ /**
67373
+ * entity slug
67374
+ */
67375
+ slug?: string;
67376
+ systemName?: string;
67377
+ /**
67378
+ * entity's schema version. Used to distinct between different schemas.
67379
+ */
67380
+ schemaVersion?: string;
67381
+ /**
67382
+ * entity name
67383
+ */
67384
+ name: string;
67385
+ /**
67386
+ * Identifies that entity is defaultable
67387
+ */
67388
+ isDefault?: boolean;
67389
+ /**
67390
+ * names of the pre-processors for this calculation
67391
+ */
67392
+ preProcessors: {
67393
+ /**
67394
+ * The name of this item. e.g. scf_accuracy
67395
+ */
67396
+ name: string;
67397
+ [k: string]: unknown;
67398
+ }[];
67399
+ /**
67400
+ * names of the post-processors for this calculation
67401
+ */
67402
+ postProcessors: {
67403
+ /**
67404
+ * The name of this item. e.g. scf_accuracy
67405
+ */
67406
+ name: string;
67407
+ [k: string]: unknown;
67408
+ }[];
67409
+ /**
67410
+ * names of the monitors for this calculation
67411
+ */
67412
+ monitors: {
67413
+ /**
67414
+ * The name of this item. e.g. scf_accuracy
67415
+ */
67416
+ name: string;
67417
+ [k: string]: unknown;
67418
+ }[];
67419
+ /**
67420
+ * names of the results for this calculation
67421
+ */
67422
+ results: {
67423
+ /**
67424
+ * The name of this item. e.g. scf_accuracy
67425
+ */
67426
+ name: string;
67427
+ [k: string]: unknown;
67428
+ }[];
67429
+ /**
67430
+ * entity tags
67431
+ */
67432
+ tags?: string[];
67433
+ /**
67434
+ * Status of the unit.
67435
+ */
67436
+ status?: "idle" | "active" | "warning" | "error" | "finished";
67437
+ statusTrack?: {
67438
+ trackedAt: number;
67439
+ status: string;
67440
+ repetition?: number;
67441
+ }[];
67442
+ isDraft?: boolean;
67443
+ /**
67444
+ * type of the unit
67445
+ */
67446
+ type: "error";
67447
+ /**
67448
+ * Whether this unit is the first one to be executed.
67449
+ */
67450
+ head?: boolean;
67451
+ /**
67452
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
67453
+ */
67454
+ flowchartId: string;
67455
+ /**
67456
+ * Next unit's flowchartId. If empty, the current unit is the last.
67457
+ */
67458
+ next?: string;
67459
+ /**
67460
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
67461
+ */
67462
+ enableRender?: boolean;
67463
+ /**
67464
+ * JSON string with validation/hydration details: { error, json, schema }
67465
+ */
67466
+ reason: string;
66459
67467
  })[];
66460
67468
  model: {
66461
67469
  type: "dft";
@@ -68089,6 +69097,106 @@ export type WorkflowSubworkflowUnitSchema = {
68089
69097
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
68090
69098
  */
68091
69099
  value: string | boolean | number;
69100
+ } | {
69101
+ /**
69102
+ * entity identity
69103
+ */
69104
+ _id?: string;
69105
+ /**
69106
+ * entity slug
69107
+ */
69108
+ slug?: string;
69109
+ systemName?: string;
69110
+ /**
69111
+ * entity's schema version. Used to distinct between different schemas.
69112
+ */
69113
+ schemaVersion?: string;
69114
+ /**
69115
+ * entity name
69116
+ */
69117
+ name: string;
69118
+ /**
69119
+ * Identifies that entity is defaultable
69120
+ */
69121
+ isDefault?: boolean;
69122
+ /**
69123
+ * names of the pre-processors for this calculation
69124
+ */
69125
+ preProcessors: {
69126
+ /**
69127
+ * The name of this item. e.g. scf_accuracy
69128
+ */
69129
+ name: string;
69130
+ [k: string]: unknown;
69131
+ }[];
69132
+ /**
69133
+ * names of the post-processors for this calculation
69134
+ */
69135
+ postProcessors: {
69136
+ /**
69137
+ * The name of this item. e.g. scf_accuracy
69138
+ */
69139
+ name: string;
69140
+ [k: string]: unknown;
69141
+ }[];
69142
+ /**
69143
+ * names of the monitors for this calculation
69144
+ */
69145
+ monitors: {
69146
+ /**
69147
+ * The name of this item. e.g. scf_accuracy
69148
+ */
69149
+ name: string;
69150
+ [k: string]: unknown;
69151
+ }[];
69152
+ /**
69153
+ * names of the results for this calculation
69154
+ */
69155
+ results: {
69156
+ /**
69157
+ * The name of this item. e.g. scf_accuracy
69158
+ */
69159
+ name: string;
69160
+ [k: string]: unknown;
69161
+ }[];
69162
+ /**
69163
+ * entity tags
69164
+ */
69165
+ tags?: string[];
69166
+ /**
69167
+ * Status of the unit.
69168
+ */
69169
+ status?: "idle" | "active" | "warning" | "error" | "finished";
69170
+ statusTrack?: {
69171
+ trackedAt: number;
69172
+ status: string;
69173
+ repetition?: number;
69174
+ }[];
69175
+ isDraft?: boolean;
69176
+ /**
69177
+ * type of the unit
69178
+ */
69179
+ type: "error";
69180
+ /**
69181
+ * Whether this unit is the first one to be executed.
69182
+ */
69183
+ head?: boolean;
69184
+ /**
69185
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
69186
+ */
69187
+ flowchartId: string;
69188
+ /**
69189
+ * Next unit's flowchartId. If empty, the current unit is the last.
69190
+ */
69191
+ next?: string;
69192
+ /**
69193
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
69194
+ */
69195
+ enableRender?: boolean;
69196
+ /**
69197
+ * JSON string with validation/hydration details: { error, json, schema }
69198
+ */
69199
+ reason: string;
68092
69200
  };
68093
69201
  /** Schema dist/js/schema/workflow/subworkflow.json */
68094
69202
  export interface SubworkflowSchema {
@@ -69653,6 +70761,106 @@ export interface SubworkflowSchema {
69653
70761
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
69654
70762
  */
69655
70763
  value: string | boolean | number;
70764
+ } | {
70765
+ /**
70766
+ * entity identity
70767
+ */
70768
+ _id?: string;
70769
+ /**
70770
+ * entity slug
70771
+ */
70772
+ slug?: string;
70773
+ systemName?: string;
70774
+ /**
70775
+ * entity's schema version. Used to distinct between different schemas.
70776
+ */
70777
+ schemaVersion?: string;
70778
+ /**
70779
+ * entity name
70780
+ */
70781
+ name: string;
70782
+ /**
70783
+ * Identifies that entity is defaultable
70784
+ */
70785
+ isDefault?: boolean;
70786
+ /**
70787
+ * names of the pre-processors for this calculation
70788
+ */
70789
+ preProcessors: {
70790
+ /**
70791
+ * The name of this item. e.g. scf_accuracy
70792
+ */
70793
+ name: string;
70794
+ [k: string]: unknown;
70795
+ }[];
70796
+ /**
70797
+ * names of the post-processors for this calculation
70798
+ */
70799
+ postProcessors: {
70800
+ /**
70801
+ * The name of this item. e.g. scf_accuracy
70802
+ */
70803
+ name: string;
70804
+ [k: string]: unknown;
70805
+ }[];
70806
+ /**
70807
+ * names of the monitors for this calculation
70808
+ */
70809
+ monitors: {
70810
+ /**
70811
+ * The name of this item. e.g. scf_accuracy
70812
+ */
70813
+ name: string;
70814
+ [k: string]: unknown;
70815
+ }[];
70816
+ /**
70817
+ * names of the results for this calculation
70818
+ */
70819
+ results: {
70820
+ /**
70821
+ * The name of this item. e.g. scf_accuracy
70822
+ */
70823
+ name: string;
70824
+ [k: string]: unknown;
70825
+ }[];
70826
+ /**
70827
+ * entity tags
70828
+ */
70829
+ tags?: string[];
70830
+ /**
70831
+ * Status of the unit.
70832
+ */
70833
+ status?: "idle" | "active" | "warning" | "error" | "finished";
70834
+ statusTrack?: {
70835
+ trackedAt: number;
70836
+ status: string;
70837
+ repetition?: number;
70838
+ }[];
70839
+ isDraft?: boolean;
70840
+ /**
70841
+ * type of the unit
70842
+ */
70843
+ type: "error";
70844
+ /**
70845
+ * Whether this unit is the first one to be executed.
70846
+ */
70847
+ head?: boolean;
70848
+ /**
70849
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
70850
+ */
70851
+ flowchartId: string;
70852
+ /**
70853
+ * Next unit's flowchartId. If empty, the current unit is the last.
70854
+ */
70855
+ next?: string;
70856
+ /**
70857
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
70858
+ */
70859
+ enableRender?: boolean;
70860
+ /**
70861
+ * JSON string with validation/hydration details: { error, json, schema }
70862
+ */
70863
+ reason: string;
69656
70864
  })[];
69657
70865
  model: {
69658
70866
  type: "dft";
@@ -71563,6 +72771,108 @@ export type ContextItemSchema = {
71563
72771
  };
71564
72772
  isEdited: boolean;
71565
72773
  };
72774
+ /** Schema dist/js/schema/workflow/unit/error.json */
72775
+ export interface ErrorUnitSchema {
72776
+ /**
72777
+ * entity identity
72778
+ */
72779
+ _id?: string;
72780
+ /**
72781
+ * entity slug
72782
+ */
72783
+ slug?: string;
72784
+ systemName?: string;
72785
+ /**
72786
+ * entity's schema version. Used to distinct between different schemas.
72787
+ */
72788
+ schemaVersion?: string;
72789
+ /**
72790
+ * entity name
72791
+ */
72792
+ name: string;
72793
+ /**
72794
+ * Identifies that entity is defaultable
72795
+ */
72796
+ isDefault?: boolean;
72797
+ /**
72798
+ * names of the pre-processors for this calculation
72799
+ */
72800
+ preProcessors: {
72801
+ /**
72802
+ * The name of this item. e.g. scf_accuracy
72803
+ */
72804
+ name: string;
72805
+ [k: string]: unknown;
72806
+ }[];
72807
+ /**
72808
+ * names of the post-processors for this calculation
72809
+ */
72810
+ postProcessors: {
72811
+ /**
72812
+ * The name of this item. e.g. scf_accuracy
72813
+ */
72814
+ name: string;
72815
+ [k: string]: unknown;
72816
+ }[];
72817
+ /**
72818
+ * names of the monitors for this calculation
72819
+ */
72820
+ monitors: {
72821
+ /**
72822
+ * The name of this item. e.g. scf_accuracy
72823
+ */
72824
+ name: string;
72825
+ [k: string]: unknown;
72826
+ }[];
72827
+ /**
72828
+ * names of the results for this calculation
72829
+ */
72830
+ results: {
72831
+ /**
72832
+ * The name of this item. e.g. scf_accuracy
72833
+ */
72834
+ name: string;
72835
+ [k: string]: unknown;
72836
+ }[];
72837
+ /**
72838
+ * entity tags
72839
+ */
72840
+ tags?: string[];
72841
+ /**
72842
+ * Status of the unit.
72843
+ */
72844
+ status?: "idle" | "active" | "warning" | "error" | "finished";
72845
+ statusTrack?: {
72846
+ trackedAt: number;
72847
+ status: string;
72848
+ repetition?: number;
72849
+ }[];
72850
+ isDraft?: boolean;
72851
+ /**
72852
+ * type of the unit
72853
+ */
72854
+ type: "error";
72855
+ /**
72856
+ * Whether this unit is the first one to be executed.
72857
+ */
72858
+ head?: boolean;
72859
+ /**
72860
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
72861
+ */
72862
+ flowchartId: string;
72863
+ /**
72864
+ * Next unit's flowchartId. If empty, the current unit is the last.
72865
+ */
72866
+ next?: string;
72867
+ /**
72868
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
72869
+ */
72870
+ enableRender?: boolean;
72871
+ /**
72872
+ * JSON string with validation/hydration details: { error, json, schema }
72873
+ */
72874
+ reason: string;
72875
+ }
71566
72876
  /** Schema dist/js/schema/workflow/unit/execution.json */
71567
72877
  export interface ExecutionUnitSchema {
71568
72878
  /**
@@ -73076,6 +74386,14 @@ export interface ConditionUnitMixinSchema {
73076
74386
  */
73077
74387
  throwException?: boolean;
73078
74388
  }
74389
+ /** Schema dist/js/schema/workflow/unit/mixins/error.json */
74390
+ export interface ErrorUnitMixinSchema {
74391
+ type?: "error";
74392
+ /**
74393
+ * JSON string with validation/hydration details: { error, json, schema }
74394
+ */
74395
+ reason: string;
74396
+ }
73079
74397
  /** Schema dist/js/schema/workflow/unit/mixins/execution.json */
73080
74398
  export interface ExecutionUnitMixinSchema {
73081
74399
  type: "execution";
@@ -74313,7 +75631,105 @@ export interface SubworkflowUnitSchema {
74313
75631
  /**
74314
75632
  * type of the unit
74315
75633
  */
74316
- type: "subworkflow";
75634
+ type: "subworkflow";
75635
+ /**
75636
+ * Whether this unit is the first one to be executed.
75637
+ */
75638
+ head?: boolean;
75639
+ /**
75640
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
75641
+ */
75642
+ flowchartId: string;
75643
+ /**
75644
+ * Next unit's flowchartId. If empty, the current unit is the last.
75645
+ */
75646
+ next?: string;
75647
+ /**
75648
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
75649
+ */
75650
+ enableRender?: boolean;
75651
+ }
75652
+ /** Schema dist/js/schema/workflow/unit.json */
75653
+ export type WorkflowUnitSchema = {
75654
+ /**
75655
+ * entity identity
75656
+ */
75657
+ _id?: string;
75658
+ /**
75659
+ * entity slug
75660
+ */
75661
+ slug?: string;
75662
+ systemName?: string;
75663
+ /**
75664
+ * entity's schema version. Used to distinct between different schemas.
75665
+ */
75666
+ schemaVersion?: string;
75667
+ /**
75668
+ * entity name
75669
+ */
75670
+ name: string;
75671
+ /**
75672
+ * Identifies that entity is defaultable
75673
+ */
75674
+ isDefault?: boolean;
75675
+ /**
75676
+ * names of the pre-processors for this calculation
75677
+ */
75678
+ preProcessors: {
75679
+ /**
75680
+ * The name of this item. e.g. scf_accuracy
75681
+ */
75682
+ name: string;
75683
+ [k: string]: unknown;
75684
+ }[];
75685
+ /**
75686
+ * names of the post-processors for this calculation
75687
+ */
75688
+ postProcessors: {
75689
+ /**
75690
+ * The name of this item. e.g. scf_accuracy
75691
+ */
75692
+ name: string;
75693
+ [k: string]: unknown;
75694
+ }[];
75695
+ /**
75696
+ * names of the monitors for this calculation
75697
+ */
75698
+ monitors: {
75699
+ /**
75700
+ * The name of this item. e.g. scf_accuracy
75701
+ */
75702
+ name: string;
75703
+ [k: string]: unknown;
75704
+ }[];
75705
+ /**
75706
+ * names of the results for this calculation
75707
+ */
75708
+ results: {
75709
+ /**
75710
+ * The name of this item. e.g. scf_accuracy
75711
+ */
75712
+ name: string;
75713
+ [k: string]: unknown;
75714
+ }[];
75715
+ /**
75716
+ * entity tags
75717
+ */
75718
+ tags?: string[];
75719
+ /**
75720
+ * Status of the unit.
75721
+ */
75722
+ status?: "idle" | "active" | "warning" | "error" | "finished";
75723
+ statusTrack?: {
75724
+ trackedAt: number;
75725
+ status: string;
75726
+ repetition?: number;
75727
+ }[];
75728
+ isDraft?: boolean;
75729
+ /**
75730
+ * type of the unit
75731
+ */
75732
+ type: "map";
74317
75733
  /**
74318
75734
  * Whether this unit is the first one to be executed.
74319
75735
  */
@@ -74330,9 +75746,33 @@ export interface SubworkflowUnitSchema {
74330
75746
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
74331
75747
  */
74332
75748
  enableRender?: boolean;
74333
- }
74334
- /** Schema dist/js/schema/workflow/unit.json */
74335
- export type WorkflowUnitSchema = {
75749
+ /**
75750
+ * Id of workflow to run inside map
75751
+ */
75752
+ workflowId: string;
75753
+ /**
75754
+ * Input information for map.
75755
+ */
75756
+ input: {
75757
+ /**
75758
+ * Name of the target variable to substitute using the values below. e.g. K_POINTS
75759
+ */
75760
+ target: string;
75761
+ /**
75762
+ * Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.
75763
+ */
75764
+ scope?: string;
75765
+ /**
75766
+ * Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.
75767
+ */
75768
+ name?: string;
75769
+ /**
75770
+ * Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution
75771
+ */
75772
+ values?: (string | number | {})[];
75773
+ useValues?: boolean;
75774
+ };
75775
+ } | {
74336
75776
  /**
74337
75777
  * entity identity
74338
75778
  */
@@ -74411,7 +75851,7 @@ export type WorkflowUnitSchema = {
74411
75851
  /**
74412
75852
  * type of the unit
74413
75853
  */
74414
- type: "map";
75854
+ type: "reduce";
74415
75855
  /**
74416
75856
  * Whether this unit is the first one to be executed.
74417
75857
  */
@@ -74429,31 +75869,22 @@ export type WorkflowUnitSchema = {
74429
75869
  */
74430
75870
  enableRender?: boolean;
74431
75871
  /**
74432
- * Id of workflow to run inside map
75872
+ * corresponding map unit flowchart ID
74433
75873
  */
74434
- workflowId: string;
75874
+ mapFlowchartId: string;
74435
75875
  /**
74436
- * Input information for map.
75876
+ * input information for reduce unit
74437
75877
  */
74438
75878
  input: {
74439
75879
  /**
74440
- * Name of the target variable to substitute using the values below. e.g. K_POINTS
74441
- */
74442
- target: string;
74443
- /**
74444
- * Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.
74445
- */
74446
- scope?: string;
74447
- /**
74448
- * Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.
75880
+ * reduce operation, e.g. aggregate
74449
75881
  */
74450
- name?: string;
75882
+ operation: string;
74451
75883
  /**
74452
- * Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution
75884
+ * arguments which are passed to reduce operation function
74453
75885
  */
74454
- values?: (string | number | {})[];
74455
- useValues?: boolean;
74456
- };
75886
+ arguments: string[];
75887
+ }[];
74457
75888
  } | {
74458
75889
  /**
74459
75890
  * entity identity
@@ -74533,7 +75964,7 @@ export type WorkflowUnitSchema = {
74533
75964
  /**
74534
75965
  * type of the unit
74535
75966
  */
74536
- type: "reduce";
75967
+ type: "subworkflow";
74537
75968
  /**
74538
75969
  * Whether this unit is the first one to be executed.
74539
75970
  */
@@ -74550,23 +75981,6 @@ export type WorkflowUnitSchema = {
74550
75981
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
74551
75982
  */
74552
75983
  enableRender?: boolean;
74553
- /**
74554
- * corresponding map unit flowchart ID
74555
- */
74556
- mapFlowchartId: string;
74557
- /**
74558
- * input information for reduce unit
74559
- */
74560
- input: {
74561
- /**
74562
- * reduce operation, e.g. aggregate
74563
- */
74564
- operation: string;
74565
- /**
74566
- * arguments which are passed to reduce operation function
74567
- */
74568
- arguments: string[];
74569
- }[];
74570
75984
  } | {
74571
75985
  /**
74572
75986
  * entity identity
@@ -74646,7 +76060,7 @@ export type WorkflowUnitSchema = {
74646
76060
  /**
74647
76061
  * type of the unit
74648
76062
  */
74649
- type: "subworkflow";
76063
+ type: "error";
74650
76064
  /**
74651
76065
  * Whether this unit is the first one to be executed.
74652
76066
  */
@@ -74663,6 +76077,10 @@ export type WorkflowUnitSchema = {
74663
76077
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
74664
76078
  */
74665
76079
  enableRender?: boolean;
76080
+ /**
76081
+ * JSON string with validation/hydration details: { error, json, schema }
76082
+ */
76083
+ reason: string;
74666
76084
  };
74667
76085
  /** Schema dist/js/schema/workflow.json */
74668
76086
  export interface WorkflowSchema {
@@ -76369,6 +77787,106 @@ export interface WorkflowSchema {
76369
77787
  * Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)
76370
77788
  */
76371
77789
  value: string | boolean | number;
77790
+ } | {
77791
+ /**
77792
+ * entity identity
77793
+ */
77794
+ _id?: string;
77795
+ /**
77796
+ * entity slug
77797
+ */
77798
+ slug?: string;
77799
+ systemName?: string;
77800
+ /**
77801
+ * entity's schema version. Used to distinct between different schemas.
77802
+ */
77803
+ schemaVersion?: string;
77804
+ /**
77805
+ * entity name
77806
+ */
77807
+ name: string;
77808
+ /**
77809
+ * Identifies that entity is defaultable
77810
+ */
77811
+ isDefault?: boolean;
77812
+ /**
77813
+ * names of the pre-processors for this calculation
77814
+ */
77815
+ preProcessors: {
77816
+ /**
77817
+ * The name of this item. e.g. scf_accuracy
77818
+ */
77819
+ name: string;
77820
+ [k: string]: unknown;
77821
+ }[];
77822
+ /**
77823
+ * names of the post-processors for this calculation
77824
+ */
77825
+ postProcessors: {
77826
+ /**
77827
+ * The name of this item. e.g. scf_accuracy
77828
+ */
77829
+ name: string;
77830
+ [k: string]: unknown;
77831
+ }[];
77832
+ /**
77833
+ * names of the monitors for this calculation
77834
+ */
77835
+ monitors: {
77836
+ /**
77837
+ * The name of this item. e.g. scf_accuracy
77838
+ */
77839
+ name: string;
77840
+ [k: string]: unknown;
77841
+ }[];
77842
+ /**
77843
+ * names of the results for this calculation
77844
+ */
77845
+ results: {
77846
+ /**
77847
+ * The name of this item. e.g. scf_accuracy
77848
+ */
77849
+ name: string;
77850
+ [k: string]: unknown;
77851
+ }[];
77852
+ /**
77853
+ * entity tags
77854
+ */
77855
+ tags?: string[];
77856
+ /**
77857
+ * Status of the unit.
77858
+ */
77859
+ status?: "idle" | "active" | "warning" | "error" | "finished";
77860
+ statusTrack?: {
77861
+ trackedAt: number;
77862
+ status: string;
77863
+ repetition?: number;
77864
+ }[];
77865
+ isDraft?: boolean;
77866
+ /**
77867
+ * type of the unit
77868
+ */
77869
+ type: "error";
77870
+ /**
77871
+ * Whether this unit is the first one to be executed.
77872
+ */
77873
+ head?: boolean;
77874
+ /**
77875
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
77876
+ */
77877
+ flowchartId: string;
77878
+ /**
77879
+ * Next unit's flowchartId. If empty, the current unit is the last.
77880
+ */
77881
+ next?: string;
77882
+ /**
77883
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
77884
+ */
77885
+ enableRender?: boolean;
77886
+ /**
77887
+ * JSON string with validation/hydration details: { error, json, schema }
77888
+ */
77889
+ reason: string;
76372
77890
  })[];
76373
77891
  model: {
76374
77892
  type: "dft";
@@ -76902,6 +78420,106 @@ export interface WorkflowSchema {
76902
78420
  * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
76903
78421
  */
76904
78422
  enableRender?: boolean;
78423
+ } | {
78424
+ /**
78425
+ * entity identity
78426
+ */
78427
+ _id?: string;
78428
+ /**
78429
+ * entity slug
78430
+ */
78431
+ slug?: string;
78432
+ systemName?: string;
78433
+ /**
78434
+ * entity's schema version. Used to distinct between different schemas.
78435
+ */
78436
+ schemaVersion?: string;
78437
+ /**
78438
+ * entity name
78439
+ */
78440
+ name: string;
78441
+ /**
78442
+ * Identifies that entity is defaultable
78443
+ */
78444
+ isDefault?: boolean;
78445
+ /**
78446
+ * names of the pre-processors for this calculation
78447
+ */
78448
+ preProcessors: {
78449
+ /**
78450
+ * The name of this item. e.g. scf_accuracy
78451
+ */
78452
+ name: string;
78453
+ [k: string]: unknown;
78454
+ }[];
78455
+ /**
78456
+ * names of the post-processors for this calculation
78457
+ */
78458
+ postProcessors: {
78459
+ /**
78460
+ * The name of this item. e.g. scf_accuracy
78461
+ */
78462
+ name: string;
78463
+ [k: string]: unknown;
78464
+ }[];
78465
+ /**
78466
+ * names of the monitors for this calculation
78467
+ */
78468
+ monitors: {
78469
+ /**
78470
+ * The name of this item. e.g. scf_accuracy
78471
+ */
78472
+ name: string;
78473
+ [k: string]: unknown;
78474
+ }[];
78475
+ /**
78476
+ * names of the results for this calculation
78477
+ */
78478
+ results: {
78479
+ /**
78480
+ * The name of this item. e.g. scf_accuracy
78481
+ */
78482
+ name: string;
78483
+ [k: string]: unknown;
78484
+ }[];
78485
+ /**
78486
+ * entity tags
78487
+ */
78488
+ tags?: string[];
78489
+ /**
78490
+ * Status of the unit.
78491
+ */
78492
+ status?: "idle" | "active" | "warning" | "error" | "finished";
78493
+ statusTrack?: {
78494
+ trackedAt: number;
78495
+ status: string;
78496
+ repetition?: number;
78497
+ }[];
78498
+ isDraft?: boolean;
78499
+ /**
78500
+ * type of the unit
78501
+ */
78502
+ type: "error";
78503
+ /**
78504
+ * Whether this unit is the first one to be executed.
78505
+ */
78506
+ head?: boolean;
78507
+ /**
78508
+ * Identity of the unit in the workflow. Used to trace the execution flow of the workflow.
78509
+ */
78510
+ flowchartId: string;
78511
+ /**
78512
+ * Next unit's flowchartId. If empty, the current unit is the last.
78513
+ */
78514
+ next?: string;
78515
+ /**
78516
+ * Whether Rupy should attempt to use Jinja templating to add context variables into the unit
78517
+ */
78518
+ enableRender?: boolean;
78519
+ /**
78520
+ * JSON string with validation/hydration details: { error, json, schema }
78521
+ */
78522
+ reason: string;
76905
78523
  })[];
76906
78524
  /**
76907
78525
  * information about the main application used for workflow categorization by application in standata.