@mat3ra/esse 2026.6.12-0 → 2026.6.30-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/.pre-commit-config.yaml +1 -1
- package/README.md +1 -1
- package/dist/js/example/apse/file/applications/espresso/7.2/pw.x.json +5 -5
- package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json +5 -5
- package/dist/js/schema/job.json +378 -0
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +378 -0
- package/dist/js/schema/property/holder.json +378 -0
- package/dist/js/schema/workflow/base.json +378 -0
- package/dist/js/schema/workflow/subworkflow/mixin.json +189 -0
- package/dist/js/schema/workflow/subworkflow/unit.json +189 -0
- package/dist/js/schema/workflow/subworkflow.json +189 -0
- package/dist/js/schema/workflow/unit/error.json +190 -0
- package/dist/js/schema/workflow/unit/mixins/error.json +18 -0
- package/dist/js/schema/workflow/unit.json +189 -0
- package/dist/js/schema/workflow.json +378 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +1556 -46
- package/example/apse/file/applications/espresso/7.2/pw.x.json +5 -5
- package/package.json +14 -14
- package/schema/apse/file/applications/espresso/7.2/pw.x.json +5 -5
- package/schema/workflow/subworkflow/unit.json +3 -0
- package/schema/workflow/unit/error.json +14 -0
- package/schema/workflow/unit/mixins/error.json +18 -0
- package/schema/workflow/unit.json +3 -0
package/.pre-commit-config.yaml
CHANGED
package/README.md
CHANGED
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@@ -69,7 +69,7 @@ validate_and_clean(data, schema)
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print(data) # {"a": "x", "b": 1}
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# alternative: schema-aware cleaning via generated pydantic models
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-
# also see how it is used in ade: https://github.com/
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# also see how it is used in ade: https://github.com/mat3ra/ade/blob/main/src/py/mat3ra/ade/application.py
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from pydantic import ConfigDict
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from mat3ra.esse.models.software.application import ApplicationSchemaBase
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@@ -1,5 +1,5 @@
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{
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"
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"CONTROL": {
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"calculation": "scf",
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"title": "",
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"verbosity": "low",
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@@ -12,7 +12,7 @@
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"prefix": "__prefix__",
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"pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo"
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},
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"
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"SYSTEM": {
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"ibrav": 0,
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"nat": 2,
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"ntyp": 2,
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@@ -37,15 +37,15 @@
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]
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]
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},
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"
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"ELECTRONS": {
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"diagonalization": "david",
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"diago_david_ndim": 4,
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"diago_full_acc": true,
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"mixing_beta": 0.3,
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"startingwfc": "atomic+random"
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},
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"
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"
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"IONS": null,
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"CELL": null,
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"ATOMIC_SPECIES": {
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"values": [
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{
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"type": "object",
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"additionalProperties": false,
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"properties": {
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"
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"CONTROL": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "control schema",
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"type": "object",
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}
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}
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},
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"
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"SYSTEM": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "system schema",
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"type": "object",
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}
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}
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},
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"
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"ELECTRONS": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "electrons schema",
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"type": "object",
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}
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}
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},
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"
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"IONS": {
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"oneOf": [
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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}
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]
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},
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"
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"CELL": {
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"oneOf": [
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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package/dist/js/schema/job.json
CHANGED
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@@ -3573,6 +3573,195 @@
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]
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}
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}
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},
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "error unit schema",
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"type": "object",
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"required": [
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"flowchartId",
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"monitors",
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"name",
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"postProcessors",
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"preProcessors",
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"reason",
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"results",
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"type"
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],
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"properties": {
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"_id": {
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"description": "entity identity",
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"type": "string"
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},
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"slug": {
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"description": "entity slug",
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"type": "string"
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},
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"systemName": {
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"type": "string"
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},
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"schemaVersion": {
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"description": "entity's schema version. Used to distinct between different schemas.",
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"type": "string",
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"default": "2022.8.16"
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},
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"name": {
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"description": "entity name",
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"type": "string"
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},
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"isDefault": {
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"description": "Identifies that entity is defaultable",
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"type": "boolean",
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"default": false
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},
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"preProcessors": {
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"description": "names of the pre-processors for this calculation",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item name object schema",
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"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
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"type": "object",
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"required": [
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"name"
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],
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"additionalProperties": true,
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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"type": "string"
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}
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}
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}
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},
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"postProcessors": {
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"description": "names of the post-processors for this calculation",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item name object schema",
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"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
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"type": "object",
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"required": [
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"name"
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],
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"additionalProperties": true,
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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"type": "string"
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}
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}
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}
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},
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"monitors": {
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"description": "names of the monitors for this calculation",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item name object schema",
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"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
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"type": "object",
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"required": [
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"name"
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"additionalProperties": true,
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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"type": "string"
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}
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}
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}
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},
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"results": {
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"description": "names of the results for this calculation",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item name object schema",
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"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
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"type": "object",
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"required": [
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"name"
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"additionalProperties": true,
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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"type": "string"
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}
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"tags": {
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"description": "entity tags",
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"type": "array",
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"items": {
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"type": "string"
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"status": {
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"type": "string",
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"description": "Status of the unit.",
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"enum": [
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"idle",
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"active",
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"warning",
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"error",
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"finished"
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"statusTrack": {
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"type": "array",
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"items": {
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"type": "object",
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"required": [
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"trackedAt",
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"status"
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],
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"properties": {
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"trackedAt": {
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"type": "number"
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"status": {
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"repetition": {
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"isDraft": {
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"type": "boolean"
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"type": {
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"description": "type of the unit",
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"type": "string",
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"const": "error"
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},
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"head": {
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"description": "Whether this unit is the first one to be executed.",
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"type": "boolean"
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"flowchartId": {
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"description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
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"type": "string"
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"next": {
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"description": "Next unit's flowchartId. If empty, the current unit is the last.",
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"type": "string"
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"enableRender": {
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"description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
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"type": "boolean"
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},
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"reason": {
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"type": "string",
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"description": "JSON string with validation/hydration details: { error, json, schema }"
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}
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}
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}
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"discriminator": {
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "error unit schema",
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"type": "object",
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"required": [
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"flowchartId",
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"monitors",
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"name",
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"preProcessors",
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"properties": {
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"_id": {
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"description": "entity identity",
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"type": "string"
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},
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"slug": {
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"description": "entity slug",
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"type": "string"
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},
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"systemName": {
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"type": "string"
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},
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"schemaVersion": {
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4838
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
4839
|
+
"type": "string",
|
|
4840
|
+
"default": "2022.8.16"
|
|
4841
|
+
},
|
|
4842
|
+
"name": {
|
|
4843
|
+
"description": "entity name",
|
|
4844
|
+
"type": "string"
|
|
4845
|
+
},
|
|
4846
|
+
"isDefault": {
|
|
4847
|
+
"description": "Identifies that entity is defaultable",
|
|
4848
|
+
"type": "boolean",
|
|
4849
|
+
"default": false
|
|
4850
|
+
},
|
|
4851
|
+
"preProcessors": {
|
|
4852
|
+
"description": "names of the pre-processors for this calculation",
|
|
4853
|
+
"type": "array",
|
|
4854
|
+
"items": {
|
|
4855
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4856
|
+
"title": "runtime item name object schema",
|
|
4857
|
+
"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
|
|
4858
|
+
"type": "object",
|
|
4859
|
+
"required": [
|
|
4860
|
+
"name"
|
|
4861
|
+
],
|
|
4862
|
+
"additionalProperties": true,
|
|
4863
|
+
"properties": {
|
|
4864
|
+
"name": {
|
|
4865
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
4866
|
+
"type": "string"
|
|
4867
|
+
}
|
|
4868
|
+
}
|
|
4869
|
+
}
|
|
4870
|
+
},
|
|
4871
|
+
"postProcessors": {
|
|
4872
|
+
"description": "names of the post-processors for this calculation",
|
|
4873
|
+
"type": "array",
|
|
4874
|
+
"items": {
|
|
4875
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4876
|
+
"title": "runtime item name object schema",
|
|
4877
|
+
"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
|
|
4878
|
+
"type": "object",
|
|
4879
|
+
"required": [
|
|
4880
|
+
"name"
|
|
4881
|
+
],
|
|
4882
|
+
"additionalProperties": true,
|
|
4883
|
+
"properties": {
|
|
4884
|
+
"name": {
|
|
4885
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
4886
|
+
"type": "string"
|
|
4887
|
+
}
|
|
4888
|
+
}
|
|
4889
|
+
}
|
|
4890
|
+
},
|
|
4891
|
+
"monitors": {
|
|
4892
|
+
"description": "names of the monitors for this calculation",
|
|
4893
|
+
"type": "array",
|
|
4894
|
+
"items": {
|
|
4895
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4896
|
+
"title": "runtime item name object schema",
|
|
4897
|
+
"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
|
|
4898
|
+
"type": "object",
|
|
4899
|
+
"required": [
|
|
4900
|
+
"name"
|
|
4901
|
+
],
|
|
4902
|
+
"additionalProperties": true,
|
|
4903
|
+
"properties": {
|
|
4904
|
+
"name": {
|
|
4905
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
4906
|
+
"type": "string"
|
|
4907
|
+
}
|
|
4908
|
+
}
|
|
4909
|
+
}
|
|
4910
|
+
},
|
|
4911
|
+
"results": {
|
|
4912
|
+
"description": "names of the results for this calculation",
|
|
4913
|
+
"type": "array",
|
|
4914
|
+
"items": {
|
|
4915
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4916
|
+
"title": "runtime item name object schema",
|
|
4917
|
+
"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
|
|
4918
|
+
"type": "object",
|
|
4919
|
+
"required": [
|
|
4920
|
+
"name"
|
|
4921
|
+
],
|
|
4922
|
+
"additionalProperties": true,
|
|
4923
|
+
"properties": {
|
|
4924
|
+
"name": {
|
|
4925
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
4926
|
+
"type": "string"
|
|
4927
|
+
}
|
|
4928
|
+
}
|
|
4929
|
+
}
|
|
4930
|
+
},
|
|
4931
|
+
"tags": {
|
|
4932
|
+
"description": "entity tags",
|
|
4933
|
+
"type": "array",
|
|
4934
|
+
"items": {
|
|
4935
|
+
"type": "string"
|
|
4936
|
+
}
|
|
4937
|
+
},
|
|
4938
|
+
"status": {
|
|
4939
|
+
"type": "string",
|
|
4940
|
+
"description": "Status of the unit.",
|
|
4941
|
+
"enum": [
|
|
4942
|
+
"idle",
|
|
4943
|
+
"active",
|
|
4944
|
+
"warning",
|
|
4945
|
+
"error",
|
|
4946
|
+
"finished"
|
|
4947
|
+
]
|
|
4948
|
+
},
|
|
4949
|
+
"statusTrack": {
|
|
4950
|
+
"type": "array",
|
|
4951
|
+
"items": {
|
|
4952
|
+
"type": "object",
|
|
4953
|
+
"required": [
|
|
4954
|
+
"trackedAt",
|
|
4955
|
+
"status"
|
|
4956
|
+
],
|
|
4957
|
+
"properties": {
|
|
4958
|
+
"trackedAt": {
|
|
4959
|
+
"type": "number"
|
|
4960
|
+
},
|
|
4961
|
+
"status": {
|
|
4962
|
+
"type": "string"
|
|
4963
|
+
},
|
|
4964
|
+
"repetition": {
|
|
4965
|
+
"type": "number"
|
|
4966
|
+
}
|
|
4967
|
+
}
|
|
4968
|
+
}
|
|
4969
|
+
},
|
|
4970
|
+
"isDraft": {
|
|
4971
|
+
"type": "boolean"
|
|
4972
|
+
},
|
|
4973
|
+
"type": {
|
|
4974
|
+
"description": "type of the unit",
|
|
4975
|
+
"type": "string",
|
|
4976
|
+
"const": "error"
|
|
4977
|
+
},
|
|
4978
|
+
"head": {
|
|
4979
|
+
"description": "Whether this unit is the first one to be executed.",
|
|
4980
|
+
"type": "boolean"
|
|
4981
|
+
},
|
|
4982
|
+
"flowchartId": {
|
|
4983
|
+
"description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
|
|
4984
|
+
"type": "string"
|
|
4985
|
+
},
|
|
4986
|
+
"next": {
|
|
4987
|
+
"description": "Next unit's flowchartId. If empty, the current unit is the last.",
|
|
4988
|
+
"type": "string"
|
|
4989
|
+
},
|
|
4990
|
+
"enableRender": {
|
|
4991
|
+
"description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
|
|
4992
|
+
"type": "boolean"
|
|
4993
|
+
},
|
|
4994
|
+
"reason": {
|
|
4995
|
+
"type": "string",
|
|
4996
|
+
"description": "JSON string with validation/hydration details: { error, json, schema }"
|
|
4997
|
+
}
|
|
4998
|
+
}
|
|
4621
4999
|
}
|
|
4622
5000
|
],
|
|
4623
5001
|
"discriminator": {
|