SOF-7915: export physical constants via python interface

.github/workflows/cicd.yml

@@ -15,12 +15,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -43,12 +43,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -70,12 +70,12 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           lfs: true
 
       - name: Checkout actions repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -102,10 +102,10 @@ jobs:
 
     steps:
       - name: Checkout this repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
 
       - name: Checkout actions repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
         with:
           repository: Exabyte-io/actions
           token: ${{ secrets.BOT_GITHUB_TOKEN }}
@@ -128,12 +128,12 @@ jobs:
 
     steps:
       -   name: Checkout this repository
-          uses: actions/checkout@v4
+          uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
           with:
             lfs: true
 
       -   name: Checkout actions repository
-          uses: actions/checkout@v4
+          uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
           with:
             repository: Exabyte-io/actions
             token: ${{ secrets.BOT_GITHUB_TOKEN }}

.husky/pre-commit

@@ -1,16 +1,18 @@
 #!/bin/sh
 . "$(dirname "$0")/_/husky.sh"
 
-#### Below is an example of how to rebuild JS and PY assets if JSON assets have changed.
-# SRC_PATTERN="\.json$"
-# if git diff --cached --name-only | grep --quiet -E "$SRC_PATTERN"
-# then
-#   echo "JSON assets changed. Running build scripts."
-#   echo "Re-building JS and PY assets using JS script."
-#   npm run build:js-and-python-modules
-# fi
+SRC_PATTERN="constants\.json$"
+if git diff --cached --name-only | grep --quiet -E "$SRC_PATTERN"
+then
+  echo "JSON assets changed. Running build scripts."
+  # Run your custom script to generate constants.py and constants.js
+  npm run build:constants
+
+  # Stage the newly generated files
+  git add src/py/mat3ra/utils/constants.py
+  git add src/js/shared/constants.js
+fi
 
-# Automatically lint staged files in pre-commit hook
 npm run transpile
 npx lint-staged
 git add dist/js

dist/js/shared/constants.d.ts

@@ -26,5 +26,6 @@ declare namespace _default {
     export { tolerance };
     export { units };
     export { ATOMIC_COORD_UNITS };
+    export { HASH_TOLERANCE };
 }
 export default _default;

dist/js/shared/constants.js

@@ -1,37 +1,35 @@
 "use strict";
+// This file is autogenerated from src/shared/constants.yaml
+// DO NOT EDIT DIRECTLY! Edit above YAML file and run 'npm run build:constants'.
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.HASH_TOLERANCE = exports.ATOMIC_COORD_UNITS = exports.units = exports.tolerance = exports.coefficients = void 0;
 exports.coefficients = {
-    EV_TO_RY: 0.0734986176,
-    BOHR_TO_ANGSTROM: 0.52917721092,
-    ANGSTROM_TO_BOHR: 1 / 0.52917721092,
-    EV_A_TO_RY_BOHR: 1 / 25.71104309541616,
+    "EV_TO_RY": 0.0734986444,
+    "BOHR_TO_ANGSTROM": 0.529177210544,
+    "ANGSTROM_TO_BOHR": 1.8897261259077822,
+    "EV_A_TO_RY_BOHR": 0.0388938075966032
 };
 exports.tolerance = {
-    // in crystal coordinates
-    length: 0.01,
-    lengthAngstrom: 0.001,
-    pointsDistance: 0.001,
+    "length": 0.01,
+    "lengthAngstrom": 0.001,
+    "pointsDistance": 0.001
 };
 exports.units = {
-    bohr: "bohr",
-    angstrom: "angstrom",
-    degree: "degree",
-    radian: "radian",
-    alat: "alat",
+    "bohr": "bohr",
+    "angstrom": "angstrom",
+    "degree": "degree",
+    "radian": "radian",
+    "alat": "alat"
 };
-/**
- * @summary Coordinates units for a material's basis.
- */
 exports.ATOMIC_COORD_UNITS = {
-    crystal: "crystal",
-    cartesian: "cartesian",
+    "crystal": "crystal",
+    "cartesian": "cartesian"
 };
-// Only 3 digits will be considered for lattice and basis params for hashing
 exports.HASH_TOLERANCE = 3;
 exports.default = {
     coefficients: exports.coefficients,
     tolerance: exports.tolerance,
     units: exports.units,
     ATOMIC_COORD_UNITS: exports.ATOMIC_COORD_UNITS,
+    HASH_TOLERANCE: exports.HASH_TOLERANCE,
 };

dist/js/shared/str.js

@@ -48,9 +48,10 @@ exports.toFixedLocale = toFixedLocale;
 function removeCommentsFromSourceCode(text, language = "shell") {
     var _a;
     const regexList = {
-        shell: /#(?!!).*$/gm,
+        espresso: /[!#].*$/gm,
         fortran: /!.*$/gm,
         python: /#.*$/gm,
+        shell: /#(?!!).*$/gm,
     };
     return text.replace((_a = regexList[language]) !== null && _a !== void 0 ? _a : regexList.shell, "");
 }

package.json

@@ -9,7 +9,8 @@
         "prepare": "husky install || exit 0",
         "prettier": "prettier --check src/js tests/js",
         "test": "nyc --reporter=text mocha --recursive --bail tests/js",
-        "transpile": "tsc -p tsconfig-transpile.json"
+        "transpile": "tsc -p tsconfig-transpile.json",
+        "build:constants": "node scripts/build_constants.js"
     },
     "author": "Exabyte Inc.",
     "license": "ISC",

scripts/build_constants.js

@@ -0,0 +1,62 @@
+const fs = require('fs');
+const path = require('path');
+const yaml = require('js-yaml');
+
+// Define paths relative to the project root
+const yamlPath = path.join(process.cwd(), 'src/shared/constants.yaml');
+const jsPath = path.join(process.cwd(), 'src/js/shared/constants.js');
+const pyPath = path.join(process.cwd(), 'src/py/mat3ra/utils/constants.py');
+
+try {
+    // Read and parse the YAML file
+    const rawData = fs.readFileSync(yamlPath, 'utf-8');
+    const constants = yaml.load(rawData);
+
+    // Build  JS content
+    let jsContent = `// This file is autogenerated from src/shared/constants.yaml\n` +
+                    `// DO NOT EDIT DIRECTLY! Edit above YAML file and run ` +
+                    `'npm run build:constants'.\n\n`;
+
+    // Dynamically generate individual exports for every top-level key
+    const keys = Object.keys(constants);
+    for (const key of keys) {
+        jsContent += `export const ${key} = ${JSON.stringify(constants[key], null, 4)};\n\n`;
+    }
+
+    // Dynamically generate the default export block
+    jsContent += `export default {\n`;
+    for (const key of keys) {
+        jsContent += `    ${key},\n`;
+    }
+    jsContent += `};\n`;
+
+    fs.mkdirSync(path.dirname(jsPath), { recursive: true });
+    fs.writeFileSync(jsPath, jsContent, 'utf-8');
+
+    console.log(`✅ Successfully generated JS constants at: ${jsPath}`);
+
+    // Build Python content
+    let pyContent = `# This file is autogenerated from src/shared/constants.yaml\n` +
+                    `# DO NOT EDIT DIRECTLY! Edit above YAML file and run` +
+                    `'npm run build:constants'.\n`;
+
+    for (const key of Object.keys(constants)) {
+        // In Python, standard practice is to use UPPERCASE for constants
+        const pyKey = key.toUpperCase();
+
+        // Stringify the object, but replace JS native types with Python native types
+        let pyValue = JSON.stringify(constants[key], null, 4)
+            .replace(/: true/g, ': True')
+            .replace(/: false/g, ': False')
+            .replace(/: null/g, ': None');
+
+        pyContent += `\n${pyKey} = ${pyValue}\n`;
+    }
+
+    fs.mkdirSync(path.dirname(pyPath), { recursive: true });
+    fs.writeFileSync(pyPath, pyContent, 'utf-8');
+    console.log(`✅ Successfully generated Python constants at: ${pyPath}`);
+} catch (error) {
+    console.error("❌ Failed to build constants.js:", error.message);
+    process.exit(1);
+}

src/js/shared/constants.js

@@ -1,39 +1,38 @@
+// This file is autogenerated from src/shared/constants.yaml
+// DO NOT EDIT DIRECTLY! Edit above YAML file and run 'npm run build:constants'.
+
 export const coefficients = {
-    EV_TO_RY: 0.0734986176,
-    BOHR_TO_ANGSTROM: 0.52917721092,
-    ANGSTROM_TO_BOHR: 1 / 0.52917721092,
-    EV_A_TO_RY_BOHR: 1 / 25.71104309541616,
+    "EV_TO_RY": 0.0734986444,
+    "BOHR_TO_ANGSTROM": 0.529177210544,
+    "ANGSTROM_TO_BOHR": 1.8897261259077822,
+    "EV_A_TO_RY_BOHR": 0.0388938075966032
 };
 
 export const tolerance = {
-    // in crystal coordinates
-    length: 0.01,
-    lengthAngstrom: 0.001,
-    pointsDistance: 0.001,
+    "length": 0.01,
+    "lengthAngstrom": 0.001,
+    "pointsDistance": 0.001
 };
 
 export const units = {
-    bohr: "bohr",
-    angstrom: "angstrom",
-    degree: "degree",
-    radian: "radian",
-    alat: "alat",
+    "bohr": "bohr",
+    "angstrom": "angstrom",
+    "degree": "degree",
+    "radian": "radian",
+    "alat": "alat"
 };
 
-/**
- * @summary Coordinates units for a material's basis.
- */
 export const ATOMIC_COORD_UNITS = {
-    crystal: "crystal",
-    cartesian: "cartesian",
+    "crystal": "crystal",
+    "cartesian": "cartesian"
 };
 
-// Only 3 digits will be considered for lattice and basis params for hashing
 export const HASH_TOLERANCE = 3;
 
 export default {
     coefficients,
     tolerance,
     units,
     ATOMIC_COORD_UNITS,
+    HASH_TOLERANCE,
 };

src/js/shared/str.js

@@ -44,9 +44,10 @@ export function toFixedLocale(number, precision) {
  */
 export function removeCommentsFromSourceCode(text, language = "shell") {
     const regexList = {
-        shell: /#(?!!).*$/gm,
+        espresso: /[!#].*$/gm,
         fortran: /!.*$/gm,
         python: /#.*$/gm,
+        shell: /#(?!!).*$/gm,
     };
     return text.replace(regexList[language] ?? regexList.shell, "");
 }

src/py/mat3ra/utils/constants.py

@@ -0,0 +1,30 @@
+# This file is autogenerated from src/shared/constants.yaml
+# DO NOT EDIT DIRECTLY! Edit above YAML file and run'npm run build:constants'.
+
+COEFFICIENTS = {
+    "EV_TO_RY": 0.0734986444,
+    "BOHR_TO_ANGSTROM": 0.529177210544,
+    "ANGSTROM_TO_BOHR": 1.8897261259077822,
+    "EV_A_TO_RY_BOHR": 0.0388938075966032
+}
+
+TOLERANCE = {
+    "length": 0.01,
+    "lengthAngstrom": 0.001,
+    "pointsDistance": 0.001
+}
+
+UNITS = {
+    "bohr": "bohr",
+    "angstrom": "angstrom",
+    "degree": "degree",
+    "radian": "radian",
+    "alat": "alat"
+}
+
+ATOMIC_COORD_UNITS = {
+    "crystal": "crystal",
+    "cartesian": "cartesian"
+}
+
+HASH_TOLERANCE = 3