@mat3ra/esse 2025.8.9-0 → 2025.8.20-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/schema/software/template.json +4 -2
- package/dist/js/schema/software_directory/modeling/unit/execution.json +1 -2
- package/dist/js/schema/software_directory/scripting/unit/execution.json +1 -2
- package/dist/js/schema/workflow/unit/input/_input.json +1 -2
- package/dist/js/schema/workflow/unit/input/_inputItem.json +1 -2
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +6 -3303
- package/package.json +1 -1
- package/schema/software/template.json +3 -0
- package/schema/workflow/unit/input/_inputItem.json +1 -2
- package/dist/js/example/software_directory/ml/exabyteml.json +0 -6
- package/dist/js/example/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -20
- package/dist/js/example/software_directory/ml/unit/execution/initialize.json +0 -23
- package/dist/js/example/software_directory/ml/unit/execution/score.json +0 -18
- package/dist/js/example/software_directory/ml/unit/execution/train.json +0 -29
- package/dist/js/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -14
- package/dist/js/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -26
- package/dist/js/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -13
- package/dist/js/schema/software_directory/ml/exabyteml.json +0 -23
- package/dist/js/schema/software_directory/ml/unit/execution/evaluate/cross_validate.json +0 -657
- package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +0 -661
- package/dist/js/schema/software_directory/ml/unit/execution/score.json +0 -647
- package/dist/js/schema/software_directory/ml/unit/execution/train.json +0 -670
- package/dist/js/schema/software_directory/ml/unit/execution.json +0 -2636
- package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -269
- package/dist/js/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -289
- package/dist/js/schema/software_directory/ml/unit/processing/data_transformation.json +0 -293
- package/dist/js/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -264
- package/dist/js/schema/software_directory/ml/unit/processing/feature_selection.json +0 -268
- package/dist/js/schema/software_directory/ml/unit/processing.json +0 -564
- package/example/software_directory/ml/exabyteml.json +0 -6
- package/example/software_directory/ml/unit/execution/evaluate/cross-validate.json +0 -17
- package/example/software_directory/ml/unit/execution/initialize.json +0 -20
- package/example/software_directory/ml/unit/execution/score.json +0 -15
- package/example/software_directory/ml/unit/execution/train.json +0 -26
- package/example/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -14
- package/example/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -26
- package/example/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -13
- package/schema/software_directory/ml/exabyteml.json +0 -23
- package/schema/software_directory/ml/unit/execution/evaluate/cross-validate.json +0 -26
- package/schema/software_directory/ml/unit/execution/initialize.json +0 -30
- package/schema/software_directory/ml/unit/execution/score.json +0 -14
- package/schema/software_directory/ml/unit/execution/train.json +0 -39
- package/schema/software_directory/ml/unit/execution.json +0 -17
- package/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +0 -50
- package/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +0 -70
- package/schema/software_directory/ml/unit/processing/data_transformation.json +0 -8
- package/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +0 -45
- package/schema/software_directory/ml/unit/processing/feature_selection.json +0 -8
- package/schema/software_directory/ml/unit/processing.json +0 -11
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{
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"$id": "software-directory/ml/unit/processing",
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"oneOf": [
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "scale and reduce unit schema",
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"type": "object",
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"required": [
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"additionalProperties": true,
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"properties": {
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"operation": {
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"enum": [
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"description": "Contains information about the operation used."
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"description": "Contains information about the specific type of the operation used."
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"description": "unit input (type to be specified by the child units)",
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"properties": {
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"scaler": {
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"description": "type of scaler to be applied",
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"type": "string",
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"default": "standard_scaler",
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"enum": [
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"standard_scaler"
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"perFeature": {
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"description": "per-feature scaling data",
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"scale"
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"properties": {
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"variance": {
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"description": "variance in original training data",
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"mean": {
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"description": "mean value of the original training data",
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"scale": {
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"description": "scale multiplier for this feature/property",
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"name": {
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"description": "feature/property name in 'flattened' format",
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"type": {
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"enum": [
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"processing"
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"description": "type of the unit",
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"_id": {
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"description": "entity identity"
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"name": {
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"description": "name of the unit. e.g. pw_scf",
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"status": {
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"description": "Status of the unit.",
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"enum": [
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"head": {
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"description": "Whether this unit is the first one to be executed.",
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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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},
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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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},
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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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"context": {
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"type": "object"
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"slug": {
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"description": "entity slug",
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"systemName": {
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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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"isDefault": {
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"description": "Identifies that entity is defaultable",
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"preProcessors": {
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"description": "names of the pre-processors for this calculation",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item schema",
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"oneOf": [
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "name result schema",
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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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{
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"title": "RuntimeItemString",
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"description": "name of runtime item in shortened notation",
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"postProcessors": {
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"description": "names of the post-processors for this calculation",
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"title": "runtime item schema",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "name result schema",
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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{
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"title": "RuntimeItemString",
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"description": "name of runtime item in shortened notation",
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"description": "The name of this item. e.g. scf_accuracy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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300
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"title": "filter-based feature selection unit schema",
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301
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"type": "object",
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302
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"required": [
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303
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"flowchartId",
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304
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"inputData",
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305
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"operation",
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306
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"operationType",
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307
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"type"
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],
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309
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"additionalProperties": true,
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310
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"properties": {
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311
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"operation": {
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312
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"type": "string",
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"enum": [
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"feature_selection"
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315
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],
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316
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"description": "Contains information about the operation used."
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},
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318
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"operationType": {
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"type": "string",
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"enum": [
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321
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"filter_based"
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322
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],
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323
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"description": "Contains information about the specific type of the operation used."
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324
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-
},
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325
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"inputData": {
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326
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"type": "object",
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327
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"required": [
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328
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"nFeatures",
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329
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"algorithm"
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330
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],
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331
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"description": "unit input (type to be specified by the child units)",
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332
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"properties": {
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333
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"nFeatures": {
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334
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"description": "number of features to select for model training. If equal to 0, will use all available features",
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335
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"type": "number"
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336
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},
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337
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"algorithm": {
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"description": "feature selection algorithm following sklearn.feature_selection",
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"type": "string",
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340
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"enum": [
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341
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"f_regression"
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342
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]
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343
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}
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344
|
-
}
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345
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},
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346
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"type": {
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347
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-
"enum": [
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348
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"processing"
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349
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],
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350
|
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"description": "type of the unit",
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351
|
-
"type": "string"
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352
|
-
},
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353
|
-
"_id": {
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354
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"type": "string",
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355
|
-
"description": "entity identity"
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356
|
-
},
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357
|
-
"isDraft": {
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358
|
-
"type": "boolean"
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359
|
-
},
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360
|
-
"name": {
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361
|
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"description": "name of the unit. e.g. pw_scf",
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362
|
-
"type": "string"
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363
|
-
},
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364
|
-
"status": {
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365
|
-
"description": "Status of the unit.",
|
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366
|
-
"type": "string",
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367
|
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"enum": [
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368
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"idle",
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369
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"active",
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370
|
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"warning",
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371
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"error",
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372
|
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"finished"
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373
|
-
]
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|
374
|
-
},
|
|
375
|
-
"head": {
|
|
376
|
-
"description": "Whether this unit is the first one to be executed.",
|
|
377
|
-
"type": "boolean"
|
|
378
|
-
},
|
|
379
|
-
"flowchartId": {
|
|
380
|
-
"description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
|
|
381
|
-
"type": "string"
|
|
382
|
-
},
|
|
383
|
-
"next": {
|
|
384
|
-
"description": "Next unit's flowchartId. If empty, the current unit is the last.",
|
|
385
|
-
"type": "string"
|
|
386
|
-
},
|
|
387
|
-
"enableRender": {
|
|
388
|
-
"description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
|
|
389
|
-
"type": "boolean"
|
|
390
|
-
},
|
|
391
|
-
"context": {
|
|
392
|
-
"type": "object"
|
|
393
|
-
},
|
|
394
|
-
"slug": {
|
|
395
|
-
"description": "entity slug",
|
|
396
|
-
"type": "string"
|
|
397
|
-
},
|
|
398
|
-
"systemName": {
|
|
399
|
-
"type": "string"
|
|
400
|
-
},
|
|
401
|
-
"schemaVersion": {
|
|
402
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
403
|
-
"type": "string",
|
|
404
|
-
"default": "2022.8.16"
|
|
405
|
-
},
|
|
406
|
-
"isDefault": {
|
|
407
|
-
"description": "Identifies that entity is defaultable",
|
|
408
|
-
"type": "boolean",
|
|
409
|
-
"default": false
|
|
410
|
-
},
|
|
411
|
-
"preProcessors": {
|
|
412
|
-
"description": "names of the pre-processors for this calculation",
|
|
413
|
-
"type": "array",
|
|
414
|
-
"items": {
|
|
415
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
416
|
-
"title": "runtime item schema",
|
|
417
|
-
"oneOf": [
|
|
418
|
-
{
|
|
419
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
420
|
-
"title": "name result schema",
|
|
421
|
-
"type": "object",
|
|
422
|
-
"properties": {
|
|
423
|
-
"name": {
|
|
424
|
-
"description": "The name of this item. e.g. scf_accuracy",
|
|
425
|
-
"type": "string"
|
|
426
|
-
}
|
|
427
|
-
},
|
|
428
|
-
"required": [
|
|
429
|
-
"name"
|
|
430
|
-
]
|
|
431
|
-
},
|
|
432
|
-
{
|
|
433
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
434
|
-
"title": "RuntimeItemString",
|
|
435
|
-
"description": "name of runtime item in shortened notation",
|
|
436
|
-
"type": "string"
|
|
437
|
-
}
|
|
438
|
-
]
|
|
439
|
-
}
|
|
440
|
-
},
|
|
441
|
-
"postProcessors": {
|
|
442
|
-
"description": "names of the post-processors for this calculation",
|
|
443
|
-
"type": "array",
|
|
444
|
-
"items": {
|
|
445
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
446
|
-
"title": "runtime item schema",
|
|
447
|
-
"oneOf": [
|
|
448
|
-
{
|
|
449
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
450
|
-
"title": "name result schema",
|
|
451
|
-
"type": "object",
|
|
452
|
-
"properties": {
|
|
453
|
-
"name": {
|
|
454
|
-
"description": "The name of this item. e.g. scf_accuracy",
|
|
455
|
-
"type": "string"
|
|
456
|
-
}
|
|
457
|
-
},
|
|
458
|
-
"required": [
|
|
459
|
-
"name"
|
|
460
|
-
]
|
|
461
|
-
},
|
|
462
|
-
{
|
|
463
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
464
|
-
"title": "RuntimeItemString",
|
|
465
|
-
"description": "name of runtime item in shortened notation",
|
|
466
|
-
"type": "string"
|
|
467
|
-
}
|
|
468
|
-
]
|
|
469
|
-
}
|
|
470
|
-
},
|
|
471
|
-
"monitors": {
|
|
472
|
-
"description": "names of the monitors for this calculation",
|
|
473
|
-
"type": "array",
|
|
474
|
-
"items": {
|
|
475
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
476
|
-
"title": "runtime item schema",
|
|
477
|
-
"oneOf": [
|
|
478
|
-
{
|
|
479
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
480
|
-
"title": "name result schema",
|
|
481
|
-
"type": "object",
|
|
482
|
-
"properties": {
|
|
483
|
-
"name": {
|
|
484
|
-
"description": "The name of this item. e.g. scf_accuracy",
|
|
485
|
-
"type": "string"
|
|
486
|
-
}
|
|
487
|
-
},
|
|
488
|
-
"required": [
|
|
489
|
-
"name"
|
|
490
|
-
]
|
|
491
|
-
},
|
|
492
|
-
{
|
|
493
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
494
|
-
"title": "RuntimeItemString",
|
|
495
|
-
"description": "name of runtime item in shortened notation",
|
|
496
|
-
"type": "string"
|
|
497
|
-
}
|
|
498
|
-
]
|
|
499
|
-
}
|
|
500
|
-
},
|
|
501
|
-
"results": {
|
|
502
|
-
"description": "names of the results for this calculation",
|
|
503
|
-
"type": "array",
|
|
504
|
-
"items": {
|
|
505
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
506
|
-
"title": "runtime item schema",
|
|
507
|
-
"oneOf": [
|
|
508
|
-
{
|
|
509
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
510
|
-
"title": "name result schema",
|
|
511
|
-
"type": "object",
|
|
512
|
-
"properties": {
|
|
513
|
-
"name": {
|
|
514
|
-
"description": "The name of this item. e.g. scf_accuracy",
|
|
515
|
-
"type": "string"
|
|
516
|
-
}
|
|
517
|
-
},
|
|
518
|
-
"required": [
|
|
519
|
-
"name"
|
|
520
|
-
]
|
|
521
|
-
},
|
|
522
|
-
{
|
|
523
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
524
|
-
"title": "RuntimeItemString",
|
|
525
|
-
"description": "name of runtime item in shortened notation",
|
|
526
|
-
"type": "string"
|
|
527
|
-
}
|
|
528
|
-
]
|
|
529
|
-
}
|
|
530
|
-
},
|
|
531
|
-
"tags": {
|
|
532
|
-
"description": "entity tags",
|
|
533
|
-
"type": "array",
|
|
534
|
-
"items": {
|
|
535
|
-
"type": "string"
|
|
536
|
-
}
|
|
537
|
-
},
|
|
538
|
-
"statusTrack": {
|
|
539
|
-
"type": "array",
|
|
540
|
-
"items": {
|
|
541
|
-
"type": "object",
|
|
542
|
-
"required": [
|
|
543
|
-
"trackedAt",
|
|
544
|
-
"status"
|
|
545
|
-
],
|
|
546
|
-
"properties": {
|
|
547
|
-
"trackedAt": {
|
|
548
|
-
"type": "number"
|
|
549
|
-
},
|
|
550
|
-
"status": {
|
|
551
|
-
"type": "string"
|
|
552
|
-
},
|
|
553
|
-
"repetition": {
|
|
554
|
-
"type": "number"
|
|
555
|
-
}
|
|
556
|
-
}
|
|
557
|
-
}
|
|
558
|
-
}
|
|
559
|
-
}
|
|
560
|
-
}
|
|
561
|
-
]
|
|
562
|
-
}
|
|
563
|
-
]
|
|
564
|
-
}
|
|
@@ -1,17 +0,0 @@
|
|
|
1
|
-
{
|
|
2
|
-
"application": {
|
|
3
|
-
"...": "include(../../../exabyteml.json)"
|
|
4
|
-
},
|
|
5
|
-
"flavor": {
|
|
6
|
-
"executableId": "4987JFJ3kKbwvFSG7",
|
|
7
|
-
"name": "cross-validate"
|
|
8
|
-
},
|
|
9
|
-
"flowchartId": "evaluate",
|
|
10
|
-
"head": true,
|
|
11
|
-
"input": {
|
|
12
|
-
"nSplits": 3
|
|
13
|
-
},
|
|
14
|
-
"name": "evaluate",
|
|
15
|
-
"status": "idle",
|
|
16
|
-
"type": "execution"
|
|
17
|
-
}
|
|
@@ -1,20 +0,0 @@
|
|
|
1
|
-
{
|
|
2
|
-
"application": {
|
|
3
|
-
"...": "include(../../exabyteml.json)"
|
|
4
|
-
},
|
|
5
|
-
"flavor": {
|
|
6
|
-
"executableId": "4987JFJ3kKbwvFSG7",
|
|
7
|
-
"name": "initialize"
|
|
8
|
-
},
|
|
9
|
-
"flowchartId": "initialize",
|
|
10
|
-
"head": true,
|
|
11
|
-
"input": {
|
|
12
|
-
"targets": [
|
|
13
|
-
"band_gaps:indirect",
|
|
14
|
-
"band_gaps:direct"
|
|
15
|
-
]
|
|
16
|
-
},
|
|
17
|
-
"name": "initialize",
|
|
18
|
-
"status": "idle",
|
|
19
|
-
"type": "execution"
|
|
20
|
-
}
|
|
@@ -1,15 +0,0 @@
|
|
|
1
|
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{
|
|
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|
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"application": {
|
|
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|
-
"...": "include(../../exabyteml.json)"
|
|
4
|
-
},
|
|
5
|
-
"flavor": {
|
|
6
|
-
"executableId": "4987JFJ3kKbwvFSG7",
|
|
7
|
-
"name": "score"
|
|
8
|
-
},
|
|
9
|
-
"flowchartId": "score",
|
|
10
|
-
"head": true,
|
|
11
|
-
"input": {},
|
|
12
|
-
"name": "score",
|
|
13
|
-
"status": "idle",
|
|
14
|
-
"type": "execution"
|
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15
|
-
}
|
|
@@ -1,26 +0,0 @@
|
|
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1
|
-
{
|
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|
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"application": {
|
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|
-
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|
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4
|
-
},
|
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|
-
"flavor": {
|
|
6
|
-
"executableId": "4987JFJ3kKbwvFSG7",
|
|
7
|
-
"name": "train"
|
|
8
|
-
},
|
|
9
|
-
"flowchartId": "train",
|
|
10
|
-
"head": true,
|
|
11
|
-
"input": {
|
|
12
|
-
"features": [
|
|
13
|
-
"elemental_ratio:Si",
|
|
14
|
-
"elemental_ratio:Ge",
|
|
15
|
-
"ionization_potential:Ge",
|
|
16
|
-
"ionization_potential:Si"
|
|
17
|
-
],
|
|
18
|
-
"targets": [
|
|
19
|
-
"band_gaps:indirect",
|
|
20
|
-
"band_gaps:direct"
|
|
21
|
-
]
|
|
22
|
-
},
|
|
23
|
-
"name": "train",
|
|
24
|
-
"status": "idle",
|
|
25
|
-
"type": "execution"
|
|
26
|
-
}
|