@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.
- package/dist/js/esse/JSONSchemasInterface.js +1 -1
- package/dist/js/esse/JSONSchemasInterfaceServer.js +3 -2
- package/dist/js/esse/schemaUtils.js +2 -1
- package/dist/js/esse/server/utils.js +3 -2
- package/dist/js/esse/utils.js +3 -2
- package/dist/js/example/core/reusable/formation_energy_contribution.json +9 -0
- package/dist/js/example/properties_directory/non_scalar/formation_energy_contributions.json +32 -0
- package/dist/js/schema/core/reusable/formation_energy_contribution.json +53 -0
- package/dist/js/schema/job.json +378 -0
- package/dist/js/schema/properties_directory/enum_options.json +8 -1
- package/dist/js/schema/properties_directory/non_scalar/formation_energy_contributions.json +73 -0
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +378 -0
- package/dist/js/schema/property/holder.json +450 -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/scripts/compileTs.js +1 -1
- package/dist/js/scripts/setSchemaIds.js +1 -1
- package/dist/js/types.d.ts +1694 -76
- package/dist/js/types.js +5 -5
- package/dist/js/utils/ajv.js +5 -4
- package/dist/js/utils/common.js +3 -2
- package/dist/js/utils/filesystem.js +3 -2
- package/example/core/reusable/formation_energy_contribution.json +9 -0
- package/example/properties_directory/non-scalar/formation_energy_contributions.json +32 -0
- package/manifest/properties.yaml +5 -0
- package/package.json +1 -1
- package/schema/core/reusable/formation_energy_contribution.json +53 -0
- package/schema/properties_directory/enum_options.json +8 -1
- package/schema/properties_directory/non-scalar/formation_energy_contributions.json +24 -0
- package/schema/property/holder.json +3 -0
- 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
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@@ -3,7 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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-
exports.readSchemaFolderSync =
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exports.readSchemaFolderSync = void 0;
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const fs_1 = __importDefault(require("fs"));
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const path_1 = __importDefault(require("path"));
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const filesystem_1 = require("../utils/filesystem");
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@@ -19,6 +19,7 @@ function readSchemaFolderSync(folderPath) {
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});
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return schemas;
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}
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exports.readSchemaFolderSync = readSchemaFolderSync;
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class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
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static setSchemaFolder(schemaFolder) {
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if (this.schemaFolder !== schemaFolder) {
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@@ -41,5 +42,5 @@ class JSONSchemasInterfaceServer extends JSONSchemasInterface_1.default {
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return super.getSchemaById(schemaId);
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}
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}
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JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");
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exports.default = JSONSchemasInterfaceServer;
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JSONSchemasInterfaceServer.schemaFolder = path_1.default.resolve(__dirname, "./../schema");
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@@ -1,6 +1,6 @@
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.mapObjectDeep =
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exports.mapObjectDeep = void 0;
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function mapObjectDeep(object, mapValue) {
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if (typeof object !== "object" || object === null) {
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return object;
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@@ -14,3 +14,4 @@ function mapObjectDeep(object, mapValue) {
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});
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return Object.fromEntries(entries);
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}
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exports.mapObjectDeep = mapObjectDeep;
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@@ -3,8 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.parseIncludeReferenceStatements =
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exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
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exports.parseIncludeReferenceStatementsByDir = exports.parseIncludeReferenceStatements = void 0;
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/**
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* Server-side schema parsing utilities.
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*
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@@ -38,6 +37,7 @@ function parseIncludeReferenceStatements(filePath) {
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}
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return dereferenced;
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}
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exports.parseIncludeReferenceStatements = parseIncludeReferenceStatements;
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/**
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* Resolves `include` and `$ref` statements for all the JSON files inside a given directory.
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* @param dirPath directory to parse.
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@@ -65,3 +65,4 @@ function parseIncludeReferenceStatementsByDir(dirPath, wrapInDataAndPath = false
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});
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return wrapInDataAndPath ? schemasWithPath : schemas;
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}
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exports.parseIncludeReferenceStatementsByDir = parseIncludeReferenceStatementsByDir;
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package/dist/js/esse/utils.js
CHANGED
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@@ -1,7 +1,6 @@
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.applyPatchWithDotNotation =
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exports.applyPatchTree = applyPatchTree;
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exports.applyPatchTree = exports.applyPatchWithDotNotation = void 0;
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function isPlainObject(value) {
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return value !== null && typeof value === "object" && !Array.isArray(value);
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}
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@@ -29,6 +28,7 @@ function applyPatchWithDotNotation(target, path, patchValue) {
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}
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// If existingValue is undefined, we skip;
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}
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exports.applyPatchWithDotNotation = applyPatchWithDotNotation;
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function applyPatchTree(schema, patchNode, pathPrefix) {
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Object.entries(patchNode).forEach(([key, value]) => {
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if (key.includes(".")) {
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}
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});
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}
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exports.applyPatchTree = applyPatchTree;
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@@ -0,0 +1,32 @@
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{
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"name": "formation_energy_contributions",
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"values": [
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{
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"formula": "SiC",
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"n_atoms": 4,
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"is_elemental": false,
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"total_energy": -520.003969643439,
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"total_energy_per_atom": -130.00099241085974,
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"precision_value": 8192,
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"precision_metric": "KPPRA"
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},
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{
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"formula": "Si",
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"n_atoms": 2,
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"is_elemental": true,
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"total_energy": -261.003969643439,
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"total_energy_per_atom": -130.5019848217195,
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"precision_value": 8192,
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"precision_metric": "KPPRA"
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},
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{
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"formula": "C",
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"n_atoms": 2,
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"is_elemental": true,
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"total_energy": -321.003969643439,
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"total_energy_per_atom": -160.5019848217195,
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"precision_value": 8000,
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"precision_metric": "KPPRA"
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}
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]
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}
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{
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"$id": "core/reusable/formation-energy-contribution",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Formation energy contribution schema",
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"description": "Total energy contribution of one material used in formation energy calculation.",
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"type": "object",
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"required": [
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"formula",
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"n_atoms",
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"is_elemental",
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"total_energy",
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"total_energy_per_atom",
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"precision_metric",
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"precision_value"
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],
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"properties": {
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"formula": {
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"description": "formula or label for the material used in the formation energy calculation",
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"type": "string"
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},
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"n_atoms": {
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"description": "number of atoms in the material",
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"type": "integer"
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},
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"is_elemental": {
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"description": "whether the material is an elemental reference",
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"type": "boolean"
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},
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"total_energy": {
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"description": "total energy of the material",
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"type": "number"
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},
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"total_energy_per_atom": {
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"description": "total energy per atom of the material",
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"type": "number"
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},
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"precision_value": {
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"description": "precision value for the total energy property",
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"type": "number",
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"default": -1
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},
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"precision_metric": {
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"description": "metric used to report total energy precision",
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"type": "string",
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"enum": [
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"unknown",
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"KPPRA",
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"spacing"
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],
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"default": "unknown"
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}
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}
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}
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package/dist/js/schema/job.json
CHANGED
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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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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item name object schema",
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"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
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"type": "object",
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"required": [
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"name"
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],
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"additionalProperties": true,
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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}
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},
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"postProcessors": {
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"description": "names of the post-processors for this calculation",
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"type": "array",
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"items": {
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"$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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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "runtime item name object schema",
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"description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
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"type": "object",
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"required": [
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"name"
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],
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"additionalProperties": true,
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"properties": {
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"name": {
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"description": "The name of this item. e.g. scf_accuracy",
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"type": "string"
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}
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}
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}
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},
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"results": {
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"description": "names of the results for this calculation",
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"type": "array",
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"items": {
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"$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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],
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"additionalProperties": true,
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|
3689
|
+
"properties": {
|
|
3690
|
+
"name": {
|
|
3691
|
+
"description": "The name of this item. e.g. scf_accuracy",
|
|
3692
|
+
"type": "string"
|
|
3693
|
+
}
|
|
3694
|
+
}
|
|
3695
|
+
}
|
|
3696
|
+
},
|
|
3697
|
+
"tags": {
|
|
3698
|
+
"description": "entity tags",
|
|
3699
|
+
"type": "array",
|
|
3700
|
+
"items": {
|
|
3701
|
+
"type": "string"
|
|
3702
|
+
}
|
|
3703
|
+
},
|
|
3704
|
+
"status": {
|
|
3705
|
+
"type": "string",
|
|
3706
|
+
"description": "Status of the unit.",
|
|
3707
|
+
"enum": [
|
|
3708
|
+
"idle",
|
|
3709
|
+
"active",
|
|
3710
|
+
"warning",
|
|
3711
|
+
"error",
|
|
3712
|
+
"finished"
|
|
3713
|
+
]
|
|
3714
|
+
},
|
|
3715
|
+
"statusTrack": {
|
|
3716
|
+
"type": "array",
|
|
3717
|
+
"items": {
|
|
3718
|
+
"type": "object",
|
|
3719
|
+
"required": [
|
|
3720
|
+
"trackedAt",
|
|
3721
|
+
"status"
|
|
3722
|
+
],
|
|
3723
|
+
"properties": {
|
|
3724
|
+
"trackedAt": {
|
|
3725
|
+
"type": "number"
|
|
3726
|
+
},
|
|
3727
|
+
"status": {
|
|
3728
|
+
"type": "string"
|
|
3729
|
+
},
|
|
3730
|
+
"repetition": {
|
|
3731
|
+
"type": "number"
|
|
3732
|
+
}
|
|
3733
|
+
}
|
|
3734
|
+
}
|
|
3735
|
+
},
|
|
3736
|
+
"isDraft": {
|
|
3737
|
+
"type": "boolean"
|
|
3738
|
+
},
|
|
3739
|
+
"type": {
|
|
3740
|
+
"description": "type of the unit",
|
|
3741
|
+
"type": "string",
|
|
3742
|
+
"const": "error"
|
|
3743
|
+
},
|
|
3744
|
+
"head": {
|
|
3745
|
+
"description": "Whether this unit is the first one to be executed.",
|
|
3746
|
+
"type": "boolean"
|
|
3747
|
+
},
|
|
3748
|
+
"flowchartId": {
|
|
3749
|
+
"description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
|
|
3750
|
+
"type": "string"
|
|
3751
|
+
},
|
|
3752
|
+
"next": {
|
|
3753
|
+
"description": "Next unit's flowchartId. If empty, the current unit is the last.",
|
|
3754
|
+
"type": "string"
|
|
3755
|
+
},
|
|
3756
|
+
"enableRender": {
|
|
3757
|
+
"description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
|
|
3758
|
+
"type": "boolean"
|
|
3759
|
+
},
|
|
3760
|
+
"reason": {
|
|
3761
|
+
"type": "string",
|
|
3762
|
+
"description": "JSON string with validation/hydration details: { error, json, schema }"
|
|
3763
|
+
}
|
|
3764
|
+
}
|
|
3576
3765
|
}
|
|
3577
3766
|
],
|
|
3578
3767
|
"discriminator": {
|
|
@@ -4618,6 +4807,195 @@
|
|
|
4618
4807
|
"type": "boolean"
|
|
4619
4808
|
}
|
|
4620
4809
|
}
|
|
4810
|
+
},
|
|
4811
|
+
{
|
|
4812
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
4813
|
+
"title": "error unit schema",
|
|
4814
|
+
"type": "object",
|
|
4815
|
+
"required": [
|
|
4816
|
+
"flowchartId",
|
|
4817
|
+
"monitors",
|
|
4818
|
+
"name",
|
|
4819
|
+
"postProcessors",
|
|
4820
|
+
"preProcessors",
|
|
4821
|
+
"reason",
|
|
4822
|
+
"results",
|
|
4823
|
+
"type"
|
|
4824
|
+
],
|
|
4825
|
+
"properties": {
|
|
4826
|
+
"_id": {
|
|
4827
|
+
"description": "entity identity",
|
|
4828
|
+
"type": "string"
|
|
4829
|
+
},
|
|
4830
|
+
"slug": {
|
|
4831
|
+
"description": "entity slug",
|
|
4832
|
+
"type": "string"
|
|
4833
|
+
},
|
|
4834
|
+
"systemName": {
|
|
4835
|
+
"type": "string"
|
|
4836
|
+
},
|
|
4837
|
+
"schemaVersion": {
|
|
4838
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
4839
|
+
"type": "string",
|
|
4840
|
+
"default": "2022.8.16"
|
|
4841
|
+
},
|
|
4842
|
+
"name": {
|
|
4843
|
+
"description": "entity name",
|
|
4844
|
+
"type": "string"
|
|
4845
|
+
},
|
|
4846
|
+
"isDefault": {
|
|
4847
|
+
"description": "Identifies that entity is defaultable",
|
|
4848
|
+
"type": "boolean",
|
|
4849
|
+
"default": false
|
|
4850
|
+
},
|
|
4851
|
+
"preProcessors": {
|
|
4852
|
+
"description": "names of the pre-processors for this calculation",
|
|
4853
|
+
"type": "array",
|
|
4854
|
+
"items": {
|
|
4855
|
+
"$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": {
|
|
@@ -15,7 +15,8 @@
|
|
|
15
15
|
"scalar",
|
|
16
16
|
"non-scalar",
|
|
17
17
|
"tensor",
|
|
18
|
-
"object"
|
|
18
|
+
"object",
|
|
19
|
+
"array-of-objects"
|
|
19
20
|
]
|
|
20
21
|
},
|
|
21
22
|
"ScalarPropertyEnum": {
|
|
@@ -77,6 +78,12 @@
|
|
|
77
78
|
"total_energy_contributions"
|
|
78
79
|
]
|
|
79
80
|
},
|
|
81
|
+
"ArrayOfObjectsPropertyEnum": {
|
|
82
|
+
"type": "string",
|
|
83
|
+
"enum": [
|
|
84
|
+
"formation_energy_contributions"
|
|
85
|
+
]
|
|
86
|
+
},
|
|
80
87
|
"ProtoPropertyEnum": {
|
|
81
88
|
"type": "string",
|
|
82
89
|
"enum": [
|