@mat3ra/esse 2025.11.26-0 → 2025.12.16-0

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Files changed (59) hide show
  1. package/.pre-commit-config.yaml +2 -1
  2. package/dist/js/schema/context_providers_directory/boundary_conditions_data_provider.json +1 -1
  3. package/dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json +1 -1
  4. package/dist/js/schema/context_providers_directory/hubbard_j_context_provider.json +1 -1
  5. package/dist/js/schema/context_providers_directory/hubbard_legacy_context_provider.json +1 -1
  6. package/dist/js/schema/context_providers_directory/hubbard_u_context_provider.json +1 -1
  7. package/dist/js/schema/context_providers_directory/hubbard_v_context_provider.json +1 -1
  8. package/dist/js/schema/context_providers_directory/ion_dynamics_context_provider.json +1 -1
  9. package/dist/js/schema/context_providers_directory/ml_settings_context_provider.json +1 -1
  10. package/dist/js/schema/context_providers_directory/ml_train_test_split_context_provider.json +1 -1
  11. package/dist/js/schema/context_providers_directory/neb_data_provider.json +1 -1
  12. package/dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json +1 -1
  13. package/dist/js/schema/context_providers_directory/planewave_cutoffs_context_provider.json +1 -1
  14. package/dist/js/schema/context_providers_directory/points_grid_data_provider.json +1 -1
  15. package/dist/js/schema/context_providers_directory/points_path_data_provider.json +1 -1
  16. package/dist/js/schema/job.json +16 -48
  17. package/dist/js/schema/properties_directory/non_scalar/workflow.json +16 -48
  18. package/dist/js/schema/property/holder.json +16 -48
  19. package/dist/js/schema/software_directory/modeling/unit/execution.json +1 -3
  20. package/dist/js/schema/software_directory/scripting/unit/execution.json +1 -3
  21. package/dist/js/schema/workflow/subworkflow/unit.json +7 -21
  22. package/dist/js/schema/workflow/subworkflow.json +7 -21
  23. package/dist/js/schema/workflow/unit/assertion.json +1 -3
  24. package/dist/js/schema/workflow/unit/assignment.json +1 -3
  25. package/dist/js/schema/workflow/unit/condition.json +1 -3
  26. package/dist/js/schema/workflow/unit/execution.json +1 -3
  27. package/dist/js/schema/workflow/unit/io.json +1 -3
  28. package/dist/js/schema/workflow/unit/map.json +1 -3
  29. package/dist/js/schema/workflow/unit/processing.json +1 -3
  30. package/dist/js/schema/workflow/unit/reduce.json +1 -3
  31. package/dist/js/schema/workflow/unit/subworkflow.json +1 -3
  32. package/dist/js/schema/workflow/unit.json +9 -27
  33. package/dist/js/schema/workflow.json +16 -48
  34. package/dist/js/schemas.json +1 -1
  35. package/dist/js/types.d.ts +14 -14
  36. package/package.json +2 -2
  37. package/schema/context_providers_directory/{boundary_conditions_provider.json → boundary_conditions_data_provider.json} +1 -1
  38. package/schema/context_providers_directory/{collinear_magnetization_provider.json → collinear_magnetization_context_provider.json} +1 -1
  39. package/schema/context_providers_directory/{hubbard_j_provider.json → hubbard_j_context_provider.json} +8 -2
  40. package/schema/context_providers_directory/{hubbard_legacy_provider.json → hubbard_legacy_context_provider.json} +1 -1
  41. package/schema/context_providers_directory/{hubbard_u_provider.json → hubbard_u_context_provider.json} +1 -1
  42. package/schema/context_providers_directory/{hubbard_v_provider.json → hubbard_v_context_provider.json} +1 -1
  43. package/schema/context_providers_directory/{ion_dynamics_provider.json → ion_dynamics_context_provider.json} +1 -1
  44. package/schema/context_providers_directory/{ml_settings_provider.json → ml_settings_context_provider.json} +6 -2
  45. package/schema/context_providers_directory/{ml_train_test_split_provider.json → ml_train_test_split_context_provider.json} +1 -1
  46. package/schema/context_providers_directory/{neb_provider.json → neb_data_provider.json} +1 -1
  47. package/schema/context_providers_directory/{non_collinear_magnetization_provider.json → non_collinear_magnetization_context_provider.json} +1 -1
  48. package/schema/context_providers_directory/{planewave_cutoffs_provider.json → planewave_cutoffs_context_provider.json} +1 -1
  49. package/schema/context_providers_directory/{points_grid_provider.json → points_grid_data_provider.json} +5 -2
  50. package/schema/context_providers_directory/{points_path_provider.json → points_path_data_provider.json} +1 -1
  51. package/schema/workflow/unit/assertion.json +1 -3
  52. package/schema/workflow/unit/assignment.json +1 -3
  53. package/schema/workflow/unit/condition.json +1 -3
  54. package/schema/workflow/unit/execution.json +1 -3
  55. package/schema/workflow/unit/io.json +1 -3
  56. package/schema/workflow/unit/map.json +1 -3
  57. package/schema/workflow/unit/processing.json +1 -3
  58. package/schema/workflow/unit/reduce.json +1 -3
  59. package/schema/workflow/unit/subworkflow.json +1 -3
package/.pre-commit-config.yaml CHANGED
@@ -25,7 +25,8 @@ repos:
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  --use-title-as-name \
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  --class-name ESSE \
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  --disable-timestamp \
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- --use-default'
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+ --use-default \
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+ --remove-special-field-name-prefix'
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  language: system
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  pass_filenames: false
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  verbose: true
package/dist/js/schema/context_providers_directory/boundary_conditions_data_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/boundary-conditions-data-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Boundary Conditions Provider Schema",
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+ "title": "Boundary Conditions Data Provider Schema",
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  "type": "object",
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  "properties": {
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  "type": {
package/dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/collinear-magnetization-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Collinear Magnetization Provider Schema",
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+ "title": "Collinear Magnetization Context Provider Schema",
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  "description": "Set starting magnetization, can have values in the range [-1, +1].",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/hubbard_j_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/hubbard-j-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Hubbard J Provider Schema",
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+ "title": "Hubbard J Context Provider Schema",
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  "description": "Hubbard parameters for DFT+U+J calculation.",
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  "type": "array",
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  "minItems": 1,
package/dist/js/schema/context_providers_directory/hubbard_legacy_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/hubbard-legacy-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Hubbard Legacy Provider Schema",
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+ "title": "Hubbard Legacy Context Provider Schema",
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  "description": "Hubbard parameters for DFT+U calculation.",
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  "type": "array",
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  "uniqueItems": true,
package/dist/js/schema/context_providers_directory/hubbard_u_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/hubbard-u-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Hubbard U Provider Schema",
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+ "title": "Hubbard U Context Provider Schema",
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  "description": "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
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  "type": "array",
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  "items": {
package/dist/js/schema/context_providers_directory/hubbard_v_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/hubbard-v-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Hubbard V Provider Schema",
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+ "title": "Hubbard V Context Provider Schema",
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  "description": "Hubbard V parameters for DFT+U+V calculation.",
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  "type": "array",
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  "minItems": 1,
package/dist/js/schema/context_providers_directory/ion_dynamics_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/ion-dynamics-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Ion Dynamics Provider Schema",
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+ "title": "Ion Dynamics Context Provider Schema",
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  "description": "Important parameters for molecular dynamics calculation",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/ml_settings_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/ml-settings-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "ML Settings Provider Schema",
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+ "title": "ML Settings Context Provider Schema",
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  "description": "Settings important to machine learning runs.",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/ml_train_test_split_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/ml-train-test-split-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "ML Train Test Split Provider Schema",
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+ "title": "ML Train Test Split Context Provider Schema",
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  "description": "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/neb_data_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/neb-data-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "NEB Provider Schema",
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+ "title": "NEB Data Provider Schema",
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  "description": "Number of intermediate NEB images.",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/non-collinear-magnetization-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Non Collinear Magnetization Provider Schema",
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+ "title": "Non Collinear Magnetization Context Provider Schema",
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  "description": "Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/planewave_cutoffs_context_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/planewave-cutoffs-context-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Planewave Cutoffs Provider Schema",
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+ "title": "Planewave Cutoffs Context Provider Schema",
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  "description": "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/points_grid_data_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/points-grid-data-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Points Grid Provider Schema",
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+ "title": "Points Grid Data Provider Schema",
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  "description": "3D grid with shifts for k-point or q-point sampling.",
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  "type": "object",
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  "properties": {
package/dist/js/schema/context_providers_directory/points_path_data_provider.json CHANGED
@@ -1,7 +1,7 @@
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  {
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  "$id": "context-providers-directory/points-path-data-provider",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Points Path Provider Schema",
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+ "title": "Points Path Data Provider Schema",
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  "description": "Path in reciprocal space for band structure calculations.",
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  "type": "array",
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  "minItems": 1,
package/dist/js/schema/job.json CHANGED
@@ -55,9 +55,7 @@
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- "io"
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- ],
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+ "const": "io",
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  "description": "type of the unit",
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  "type": "string"
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  },
@@ -425,9 +423,7 @@
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- "reduce"
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- ],
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+ "const": "reduce",
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  "description": "type of the unit",
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  "type": "string"
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  },
@@ -683,9 +679,7 @@
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- "condition"
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- ],
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+ "const": "condition",
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- "assertion"
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- ],
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+ "const": "assertion",
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- "execution"
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- ],
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+ "const": "execution",
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- "assignment"
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- ],
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+ "const": "assignment",
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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+ "const": "processing",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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+ "const": "condition",
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "description": "type of the unit",
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  "additionalProperties": true,
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  "properties": {
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+ "const": "execution",
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  "description": "type of the unit",
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "type": "string"
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  },
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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  "description": "type of the unit",
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  },
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  "additionalProperties": true,
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  "properties": {
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  "description": "type of the unit",
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  "type": "string"
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "subworkflow"
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+ "const": "subworkflow",
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  "description": "type of the unit",
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  "type": "string"
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  },
package/dist/js/schema/properties_directory/non_scalar/workflow.json CHANGED
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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- "enum": [
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- ],
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  "description": "type of the unit",
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  "type": "string"
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  "additionalProperties": true,
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  "properties": {
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  "type": {
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  "additionalProperties": true,
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  "properties": {
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  "type": "string"
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  "additionalProperties": true,
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  "properties": {
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  "additionalProperties": true,
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  "properties": {
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  "additionalProperties": true,
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  "properties": {
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  },
@@ -2666,9 +2652,7 @@
2666
2652
  "additionalProperties": true,
2667
2653
  "properties": {
2668
2654
  "type": {
2669
- "enum": [
2670
- "io"
2671
- ],
2655
+ "const": "io",
2672
2656
  "description": "type of the unit",
2673
2657
  "type": "string"
2674
2658
  },
@@ -3036,9 +3020,7 @@
3036
3020
  "additionalProperties": true,
3037
3021
  "properties": {
3038
3022
  "type": {
3039
- "enum": [
3040
- "reduce"
3041
- ],
3023
+ "const": "reduce",
3042
3024
  "description": "type of the unit",
3043
3025
  "type": "string"
3044
3026
  },
@@ -3294,9 +3276,7 @@
3294
3276
  "additionalProperties": true,
3295
3277
  "properties": {
3296
3278
  "type": {
3297
- "enum": [
3298
- "condition"
3299
- ],
3279
+ "const": "condition",
3300
3280
  "description": "type of the unit",
3301
3281
  "type": "string"
3302
3282
  },
@@ -3564,9 +3544,7 @@
3564
3544
  "additionalProperties": true,
3565
3545
  "properties": {
3566
3546
  "type": {
3567
- "enum": [
3568
- "assertion"
3569
- ],
3547
+ "const": "assertion",
3570
3548
  "description": "type of the unit",
3571
3549
  "type": "string"
3572
3550
  },
@@ -3799,9 +3777,7 @@
3799
3777
  "additionalProperties": true,
3800
3778
  "properties": {
3801
3779
  "type": {
3802
- "enum": [
3803
- "execution"
3804
- ],
3780
+ "const": "execution",
3805
3781
  "description": "type of the unit",
3806
3782
  "type": "string"
3807
3783
  },
@@ -4446,9 +4422,7 @@
4446
4422
  "additionalProperties": true,
4447
4423
  "properties": {
4448
4424
  "type": {
4449
- "enum": [
4450
- "assignment"
4451
- ],
4425
+ "const": "assignment",
4452
4426
  "description": "type of the unit",
4453
4427
  "type": "string"
4454
4428
  },
@@ -4718,9 +4692,7 @@
4718
4692
  "additionalProperties": true,
4719
4693
  "properties": {
4720
4694
  "type": {
4721
- "enum": [
4722
- "processing"
4723
- ],
4695
+ "const": "processing",
4724
4696
  "description": "type of the unit",
4725
4697
  "type": "string"
4726
4698
  },
@@ -4956,9 +4928,7 @@
4956
4928
  "additionalProperties": true,
4957
4929
  "properties": {
4958
4930
  "type": {
4959
- "enum": [
4960
- "map"
4961
- ],
4931
+ "const": "map",
4962
4932
  "description": "type of the unit",
4963
4933
  "type": "string"
4964
4934
  },
@@ -5226,9 +5196,7 @@
5226
5196
  "additionalProperties": true,
5227
5197
  "properties": {
5228
5198
  "type": {
5229
- "enum": [
5230
- "subworkflow"
5231
- ],
5199
+ "const": "subworkflow",
5232
5200
  "description": "type of the unit",
5233
5201
  "type": "string"
5234
5202
  },