Update/SOF-7521 fix

.eslintrc.json

@@ -41,5 +41,6 @@
                 "@typescript-eslint"
             ]
         }
-    ]
+    ],
+    "ignorePatterns": ["dist/*"]
 }

.github/workflows/cicd.yml

@@ -11,7 +11,7 @@ jobs:
     runs-on: ubuntu-20.04
     strategy:
       matrix:
-        python-version: [3.8.6]
+        python-version: [3.10.13]
 
     steps:
       - name: Checkout this repository
@@ -48,7 +48,11 @@ jobs:
     runs-on: ubuntu-20.04
     strategy:
       matrix:
-        python-version: [3.8.6, 3.9.x]
+        python-version:
+          - 3.10.x
+          - 3.11.x
+          - 3.12.x
+          - 3.13.x
 
     steps:
       - name: Checkout this repository
@@ -73,7 +77,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        node-version: [14.x, 20.x]
+        node-version: [20.x]
 
     steps:
       - name: Checkout this repository
@@ -91,7 +95,7 @@ jobs:
       - name: Run JS validate
         uses: ./actions/js/validate
         with:
-          node-version: '14.x'
+          node-version: '20.x'
           skip-eslint: 'true'
 
       - name: Run JS tests
@@ -119,7 +123,7 @@ jobs:
       - name: Publish JS release
         uses: ./actions/js/publish
         with:
-          node-version: 14.19.x
+          node-version: 20.x
           npm-token: ${{ secrets.NPM_TOKEN }}
           github-token: ${{ secrets.BOT_GITHUB_TOKEN }}
           publish-tag: 'true'
@@ -145,7 +149,7 @@ jobs:
       - name: Publish python release
         uses: ./actions/py/publish
         with:
-          python-version: 3.x
+          python-version: 3.10.13
           github-token: ${{ secrets.BOT_GITHUB_TOKEN }}
           pypi-api-token: ${{ secrets.PYPI_API_TOKEN }}
           publish-tag: 'false'

.gitignore

@@ -11,7 +11,7 @@ __pycache__/
 build/
 !src/py/mat3ra/standata/build
 develop-eggs/
-dist/
+#dist/
 downloads/
 eggs/
 .eggs/
@@ -122,7 +122,7 @@ celerybeat.pid
 
 # Environments
 .env
-.venv
+.venv*
 env/
 venv/
 ENV/

.pre-commit-config.yaml

@@ -9,10 +9,10 @@ repos:
         pass_filenames: false
         verbose: true
         files: ^materials/sources/|create_materials.py
-      - id: recreate-runtime-date
-        name: recreate-runtime-date
+      - id: recreate-dist
+        name: recreate-dist
         language: system
-        entry: npm run build:runtime-data && exit 0
+        entry: npm run build:dist && exit 0
         pass_filenames: false
         verbose: true
         files: ^materials|applications|workflows|properties/

README.md

@@ -6,7 +6,7 @@ Standard data for digital materials R&D entities in the [ESSE](https://github.co
 
 ### 1.1. Python
 
-The package is compatible with Python 3.8+. It can be installed as a Python package either via PyPI:
+The package is compatible with Python 3.10+. It can be installed as a Python package either via PyPI:
 
 ```shell
 pip install mat3ra-standata
@@ -164,5 +164,3 @@ Brackets: Wrap common name and identifier parts in square brackets `[]`.
 - C-[Graphene]-HEX_[P6%2Fmmm]_2D_[Monolayer]-[mp-1040425]
 
 ## 5. Links
-
-To be added here.

build_runtime_data.js

@@ -39,23 +39,24 @@ function buildAsset({
     console.log(`Written entity category map to "${assetPath}" to "${targetPath}"`);
 }
 
+const runtimeDataDir = "./dist/js/runtime_data";
 // JS Modules
 
 buildAsset({
     assetPath: "./materials/categories.yml",
-    targetPath: "./src/js/runtime_data/materials.json",
+    targetPath: `${runtimeDataDir}/materials.json`,
 });
 buildAsset({
     assetPath: "./properties/categories.yml",
-    targetPath: "./src/js/runtime_data/properties.json",
+    targetPath: `${runtimeDataDir}/properties.json`,
 });
 buildAsset({
     assetPath: "./applications/categories.yml",
-    targetPath: "./src/js/runtime_data/applications.json",
+    targetPath: `${runtimeDataDir}/applications.json`,
 });
 buildAsset({
     assetPath: "./workflows/categories.yml",
-    targetPath: "./src/js/runtime_data/workflows.json",
+    targetPath: `${runtimeDataDir}/workflows.json`,
 });
 
 // Py Modules

dist/js/application.d.ts

@@ -0,0 +1,36 @@
+import { Standata } from "./base";
+export declare class ApplicationStandata extends Standata {
+    static runtimeData: {
+        standataConfig: {
+            categories: {
+                model: string[];
+                language_type: string[];
+                purpose: string[];
+            };
+            entities: {
+                filename: string;
+                categories: string[];
+            }[];
+        };
+        filesMapByName: {
+            "espresso_gnu_540.json": {
+                name: string;
+                shortName: string;
+                summary: string;
+                version: string;
+                build: string;
+                hasAdvancedComputeOptions: boolean;
+                isLicensed: boolean;
+            };
+            "python_386.json": {
+                name: string;
+                shortName: string;
+                summary: string;
+                version: string;
+                build: string;
+                hasAdvancedComputeOptions: boolean;
+                isLicensed: boolean;
+            };
+        };
+    };
+}

dist/js/application.js

@@ -0,0 +1,13 @@
+"use strict";
+var __importDefault =
+    (this && this.__importDefault) ||
+    function (mod) {
+        return mod && mod.__esModule ? mod : { default: mod };
+    };
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.ApplicationStandata = void 0;
+const base_1 = require("./base");
+const applications_json_1 = __importDefault(require("./runtime_data/applications.json"));
+class ApplicationStandata extends base_1.Standata {}
+exports.ApplicationStandata = ApplicationStandata;
+ApplicationStandata.runtimeData = applications_json_1.default;

dist/js/base.d.ts

@@ -0,0 +1,35 @@
+interface EntityItem {
+    filename: string;
+    categories: string[];
+}
+interface EntityCategories {
+    [key: string]: string[];
+}
+export interface StandataConfig {
+    categories: EntityCategories;
+    entities: EntityItem[];
+}
+interface RuntimeData {
+    standataConfig: StandataConfig;
+    filesMapByName: object;
+}
+export declare class Standata {
+    static runtimeData: RuntimeData;
+    static getRuntimeDataConfigs(): any[];
+    entities: EntityItem[];
+    categories: string[];
+    protected categoryMap: EntityCategories;
+    protected lookupTable: {
+        [key: string]: Set<string>;
+    };
+    constructor(config?: StandataConfig);
+    flattenCategories(separator?: string): string[];
+    convertTagToCategory(...tags: string[]): string[];
+    protected createLookupTable(): {
+        [key: string]: Set<string>;
+    };
+    protected loadEntity(filename: string): object | undefined;
+    protected filterByCategories(...categories: string[]): string[];
+    findEntitiesByTags(...tags: string[]): object[];
+}
+export {};

dist/js/base.js

@@ -0,0 +1,76 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.Standata = void 0;
+class Standata {
+    static getRuntimeDataConfigs() {
+        return Object.values(this.runtimeData.filesMapByName);
+    }
+    constructor(config) {
+        const ctor = this.constructor;
+        this.categoryMap = config ? config.categories : ctor.runtimeData.standataConfig.categories;
+        this.entities = config ? config.entities : ctor.runtimeData.standataConfig.entities;
+        this.categories = this.flattenCategories();
+        this.lookupTable = this.createLookupTable();
+    }
+    flattenCategories(separator = "/") {
+        const categories = Object.entries(this.categoryMap)
+            .flatMap(([type, tags]) => tags.map((t) => `${type}${separator}${t}`))
+            .sort((a, b) => a.localeCompare(b));
+        return [...new Set(categories)];
+    }
+    convertTagToCategory(...tags) {
+        return this.categories.filter((c) => tags.some((t) => c.split("/")[1] === t));
+    }
+    createLookupTable() {
+        const lookupTable = {};
+        // eslint-disable-next-line no-restricted-syntax
+        for (const entity of this.entities) {
+            const categories_ = this.convertTagToCategory(...entity.categories);
+            const { filename } = entity;
+            // eslint-disable-next-line no-restricted-syntax
+            for (const category of categories_) {
+                if (category in lookupTable) {
+                    lookupTable[category].add(filename);
+                } else {
+                    lookupTable[category] = new Set([filename]);
+                }
+            }
+        }
+        return lookupTable;
+    }
+    loadEntity(filename) {
+        var _a, _b;
+        const ctor = this.constructor;
+        return (_b =
+            (_a = ctor.runtimeData) === null || _a === void 0 ? void 0 : _a.filesMapByName) ===
+            null || _b === void 0
+            ? void 0
+            : _b[filename];
+    }
+    filterByCategories(...categories) {
+        if (!categories.length) {
+            return [];
+        }
+        let filenames = this.entities.map((e) => e.filename);
+        // eslint-disable-next-line no-restricted-syntax
+        for (const category of categories) {
+            filenames = filenames.filter((f) => {
+                var _a;
+                return (_a = this.lookupTable[category]) === null || _a === void 0
+                    ? void 0
+                    : _a.has(f);
+            });
+        }
+        return filenames;
+    }
+    findEntitiesByTags(...tags) {
+        const categories_ = this.convertTagToCategory(...tags);
+        const filenames = this.filterByCategories(...categories_) || [];
+        return filenames.map((f) => this.loadEntity(f)).filter((e) => e !== undefined);
+    }
+}
+exports.Standata = Standata;
+Standata.runtimeData = {
+    standataConfig: { entities: [], categories: {} },
+    filesMapByName: {},
+};

dist/js/cli.d.ts

@@ -0,0 +1 @@
+export {};