mat3ra · pranabdas · May 28, 2026 · May 28, 2026 · May 28, 2026 · May 28, 2026
diff --git a/.github/workflows/build-wheel.yml b/.github/workflows/build-wheel.yml
@@ -17,10 +17,10 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: Checkout repository
-        uses: actions/checkout@v4
+        uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0
 
       - name: Set up Python
-        uses: actions/setup-python@v5
+        uses: actions/setup-python@a309ff8b426b58ec0e2a45f0f869d46889d02405 # v6.2.0
         with:
           python-version: ${{ github.event.inputs.python_version }}
 
@@ -48,7 +48,7 @@ jobs:
           echo "<html><body><a href='${{ steps.get_filename.outputs.whl_name }}'>${{ steps.get_filename.outputs.whl_name }}</a></body></html>" > public/index.html
 
       - name: Publish to GitHub Pages
-        uses: peaceiris/actions-gh-pages@v4
+        uses: peaceiris/actions-gh-pages@84c30a85c19949d7eee79c4ff27748b70285e453 # v4.1.0
         with:
           github_token: ${{ secrets.GITHUB_TOKEN }}
           publish_dir: ./public

diff --git a/.github/workflows/cicd.yml b/.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 }}
@@ -35,6 +35,7 @@ jobs:
     needs: run-py-linter
     runs-on: ubuntu-24.04
     strategy:
+      fail-fast: false
       matrix:
         python-version:
           - 3.10.x
@@ -45,12 +46,12 @@ 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 }}
@@ -72,12 +73,12 @@ 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 }}
@@ -104,10 +105,10 @@ 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 }}
@@ -133,12 +134,12 @@ 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 }}

diff --git a/dist/js/cell/conventional_cell.js b/dist/js/cell/conventional_cell.js
@@ -1,6 +1,7 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.isConventionalCellSameAsPrimitiveForLatticeType = exports.PRIMITIVE_TO_CONVENTIONAL_CELL_LATTICE_TYPES = exports.PRIMITIVE_TO_CONVENTIONAL_CELL_MULTIPLIERS = void 0;
+exports.PRIMITIVE_TO_CONVENTIONAL_CELL_LATTICE_TYPES = exports.PRIMITIVE_TO_CONVENTIONAL_CELL_MULTIPLIERS = void 0;
+exports.isConventionalCellSameAsPrimitiveForLatticeType = isConventionalCellSameAsPrimitiveForLatticeType;
 /**
  * Routines for calculating conventional cell vectors from primitive cell Bravais parameters.
  * Following Setyawan, W., & Curtarolo, S. (2010). doi:10.1016/j.commatsci.2010.05.010
@@ -77,4 +78,3 @@ function isConventionalCellSameAsPrimitiveForLatticeType(latticeType) {
     const multiplier = exports.PRIMITIVE_TO_CONVENTIONAL_CELL_MULTIPLIERS[latticeType || "TRI"];
     return multiplier === unitMatrix;
 }
-exports.isConventionalCellSameAsPrimitiveForLatticeType = isConventionalCellSameAsPrimitiveForLatticeType;
diff --git a/dist/js/cell/primitive_cell.js b/dist/js/cell/primitive_cell.js
@@ -1,6 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.getPrimitiveLatticeVectorsFromConfig = void 0;
+exports.getPrimitiveLatticeVectorsFromConfig = getPrimitiveLatticeVectorsFromConfig;
 const math_1 = require("@mat3ra/code/dist/js/math");
 /**
  * Routines for calculating primitive cell vectors from conventional cell Bravais parameters.
@@ -143,4 +143,3 @@ function getPrimitiveLatticeVectorsFromConfig(latticeConfig) {
     const [vectorA, vectorB, vectorC] = primitiveCellGenerator(latticeConfig);
     return [vectorA, vectorB, vectorC];
 }
-exports.getPrimitiveLatticeVectorsFromConfig = getPrimitiveLatticeVectorsFromConfig;
diff --git a/dist/js/lattice/lattice.js b/dist/js/lattice/lattice.js
@@ -15,13 +15,23 @@ var __setModuleDefault = (this && this.__setModuleDefault) || (Object.create ? (
 }) : function(o, v) {
     o["default"] = v;
 });
-var __importStar = (this && this.__importStar) || function (mod) {
-    if (mod && mod.__esModule) return mod;
-    var result = {};
-    if (mod != null) for (var k in mod) if (k !== "default" && Object.prototype.hasOwnProperty.call(mod, k)) __createBinding(result, mod, k);
-    __setModuleDefault(result, mod);
-    return result;
-};
+var __importStar = (this && this.__importStar) || (function () {
+    var ownKeys = function(o) {
+        ownKeys = Object.getOwnPropertyNames || function (o) {
+            var ar = [];
+            for (var k in o) if (Object.prototype.hasOwnProperty.call(o, k)) ar[ar.length] = k;
+            return ar;
+        };
+        return ownKeys(o);
+    };
+    return function (mod) {
+        if (mod && mod.__esModule) return mod;
+        var result = {};
+        if (mod != null) for (var k = ownKeys(mod), i = 0; i < k.length; i++) if (k[i] !== "default") __createBinding(result, mod, k[i]);
+        __setModuleDefault(result, mod);
+        return result;
+    };
+})();
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.Lattice = exports.LatticeVectors = exports.molecularLatticePaddingFactor = exports.diatomicLatticePaddingFactor = exports.defaultNonPeriodicMinimumLatticeSize = void 0;
 const constants_1 = require("@mat3ra/code/dist/js/constants");

diff --git a/dist/js/lattice/lattice_types.js b/dist/js/lattice/lattice_types.js
@@ -27,7 +27,7 @@ var LatticeTypeExtended;
     LatticeTypeExtended["TRI_1a"] = "TRI_1a";
     LatticeTypeExtended["TRI_2a"] = "TRI_2a";
     LatticeTypeExtended["TRI_1b"] = "TRI_1b";
-})(LatticeTypeExtended = exports.LatticeTypeExtended || (exports.LatticeTypeExtended = {}));
+})(LatticeTypeExtended || (exports.LatticeTypeExtended = LatticeTypeExtended = {}));
 exports.DEFAULT_LATTICE_UNITS = {
     // by default lattice vectors shall be measured in angstrom, angles - in degrees
     length: {

diff --git a/dist/js/lattice/reciprocal/symmetry_points.js b/dist/js/lattice/reciprocal/symmetry_points.js
@@ -1,6 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.symmetryPoints = void 0;
+exports.symmetryPoints = symmetryPoints;
 const POINTS = {
     CUB: () => {
         return [
@@ -863,4 +863,3 @@ function symmetryPoints(lattice) {
         },
     ].concat(POINTS[lattice.type](lattice) || []);
 }
-exports.symmetryPoints = symmetryPoints;
diff --git a/dist/js/material.d.ts b/dist/js/material.d.ts
@@ -37,34 +37,34 @@ declare class Material extends InMemoryEntity implements Schema {
      * @summary Returns the specific derived property (as specified by name) for a material.
      */
     getDerivedPropertyByName(name: string): {
-        name?: "volume" | undefined;
-        units?: "angstrom^3" | undefined;
+        name?: "volume";
+        units?: "angstrom^3";
         value: number;
     } | {
-        name?: "density" | undefined;
-        units?: "g/cm^3" | undefined;
+        name?: "density";
+        units?: "g/cm^3";
         value: number;
     } | {
-        pointGroupSymbol?: string | undefined;
-        spaceGroupSymbol?: string | undefined;
+        pointGroupSymbol?: string;
+        spaceGroupSymbol?: string;
         tolerance?: {
-            units?: "angstrom" | undefined;
+            units?: "angstrom";
             value: number;
-        } | undefined;
-        name?: "symmetry" | undefined;
+        };
+        name?: "symmetry";
     } | {
-        name?: "elemental_ratio" | undefined;
+        name?: "elemental_ratio";
         value: number;
-        element?: string | undefined;
+        element?: string;
     } | {
-        name?: "p-norm" | undefined;
-        degree?: number | undefined;
+        name?: "p-norm";
+        degree?: number;
         value: number;
     } | {
-        name?: "inchi" | undefined;
+        name?: "inchi";
         value: string;
     } | {
-        name?: "inchi_key" | undefined;
+        name?: "inchi_key";
         value: string;
     } | undefined;
     /**

diff --git a/dist/js/parsers/poscar.js b/dist/js/parsers/poscar.js
@@ -3,7 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.atomsCount = void 0;
+exports.atomsCount = atomsCount;
 const math_1 = require("@mat3ra/code/dist/js/math");
 const utils_1 = require("@mat3ra/utils");
 const underscore_string_1 = __importDefault(require("underscore.string"));
@@ -63,7 +63,6 @@ function atomsCount(poscarFileContent) {
     const atomsLine = lines[6].split(/\s+/);
     return atomsLine.map((x) => parseInt(x, 10)).reduce((a, b) => a + b);
 }
-exports.atomsCount = atomsCount;
 /**
  * Parses POSCAR file into a Material config object.
  * @param fileContent - POSCAR file content.

diff --git a/dist/js/parsers/xyz.js b/dist/js/parsers/xyz.js
@@ -3,7 +3,8 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
     return (mod && mod.__esModule) ? mod : { "default": mod };
 };
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.validate = exports.XYZ_COORDINATE_PRECISION = void 0;
+exports.XYZ_COORDINATE_PRECISION = void 0;
+exports.validate = validate;
 const lodash_1 = require("lodash");
 const underscore_string_1 = __importDefault(require("underscore.string"));
 const constrained_basis_1 = require("../basis/constrained_basis");
@@ -43,7 +44,6 @@ function validate(xyzTxt) {
         .filter((x) => x.trim() !== "")
         .forEach(validateLine);
 }
-exports.validate = validate;
 /**
  * Parses XYZ line and returns an object.
  * @param line - line of text

diff --git a/dist/js/parsers/xyz_combinatorial_basis.d.ts b/dist/js/parsers/xyz_combinatorial_basis.d.ts
@@ -1,3 +1,4 @@
+import { BasisSchema } from "@mat3ra/esse/dist/js/types";
 import { ElementsAndCoordinatesConfig } from "../basis/basis";
 import { AtomicCoordinateValue } from "../basis/coordinates";
 import { AtomicElementValue } from "../basis/elements";
@@ -37,7 +38,7 @@ export declare class CombinatorialBasis {
      * @return {String[]}
      */
     get uniqueElements(): any[];
-    static toBasisConfigForElementsAndCoordinates(array: ElementWithCoordinate[], units?: "crystal" | "cartesian" | undefined, cell?: Cell): ElementsAndCoordinatesConfig;
+    static toBasisConfigForElementsAndCoordinates(array: ElementWithCoordinate[], units?: BasisSchema["units"], cell?: Cell): ElementsAndCoordinatesConfig;
     /**
      * Returns array of regular bases extracted from current combinatorial basis.
      * @return {Basis[]|Object[]}

diff --git a/dist/js/parsers/xyz_combinatorial_basis.js b/dist/js/parsers/xyz_combinatorial_basis.js
@@ -15,13 +15,23 @@ var __setModuleDefault = (this && this.__setModuleDefault) || (Object.create ? (
 }) : function(o, v) {
     o["default"] = v;
 });
-var __importStar = (this && this.__importStar) || function (mod) {
-    if (mod && mod.__esModule) return mod;
-    var result = {};
-    if (mod != null) for (var k in mod) if (k !== "default" && Object.prototype.hasOwnProperty.call(mod, k)) __createBinding(result, mod, k);
-    __setModuleDefault(result, mod);
-    return result;
-};
+var __importStar = (this && this.__importStar) || (function () {
+    var ownKeys = function(o) {
+        ownKeys = Object.getOwnPropertyNames || function (o) {
+            var ar = [];
+            for (var k in o) if (Object.prototype.hasOwnProperty.call(o, k)) ar[ar.length] = k;
+            return ar;
+        };
+        return ownKeys(o);
+    };
+    return function (mod) {
+        if (mod && mod.__esModule) return mod;
+        var result = {};
+        if (mod != null) for (var k = ownKeys(mod), i = 0; i < k.length; i++) if (k[i] !== "default") __createBinding(result, mod, k[i]);
+        __setModuleDefault(result, mod);
+        return result;
+    };
+})();
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.CombinatorialBasis = exports.WrongBasisFormat = void 0;
 const math_1 = require("@mat3ra/code/dist/js/math");