@mat3ra/made 2026.8.7-0 → 2026.8.13-0

package/dist/js/parsers/xyz.js

@@ -132,16 +132,15 @@ function fromBasis(basisClsInstance, coordinatePrintFormat) {
 }
 /**
  * Create XYZ from Material class instance (or its JSON config).
- * @param materialOrConfig Material.
- * @param fractional Coordinate units as fractional.
- * @return Class Instance
+ * Prefer fromBasis when you already have a ConstrainedBasis instance.
  */
 function fromMaterial(materialOrConfig, fractional = false) {
     const lattice = new lattice_1.Lattice(materialOrConfig.lattice);
-    // @ts-ignore
+    const constraints = "constraints" in materialOrConfig.basis ? materialOrConfig.basis.constraints : [];
     const basis = new constrained_basis_1.ConstrainedBasis({
         ...materialOrConfig.basis,
         cell: cell_1.Cell.fromVectorsArray(lattice.vectorArrays),
+        constraints,
     });
     if (fractional) {
         basis.toCrystal();

package/dist/js/parsers/xyz_combinatorial_basis.js

@@ -209,7 +209,9 @@ class CombinatorialBasis {
             dimensions.push(itemsSet);
         });
         // @ts-ignore // We're multiplying objects with math, not numbers. No type casting will help.
-        const basisSet = utils_1.Utils.math.cartesianProduct.apply(null, dimensions);
+        const basisSet = utils_1.Utils.math.cartesianProduct.apply(null, 
+        // @ts-ignore
+        dimensions);
         return basisSet.map((basis) => basis.filter((entry) => entry.element !== VACANCY_CHARACTER));
     }
     /**

package/dist/js/tools/basis.d.ts

@@ -14,7 +14,7 @@ declare function repeat(basis: Basis, repetitions: number[]): Basis;
  * @param numberOfSteps{Number} Number of intermediate steps.
  * @return {Basis[]} List of all bases.
  */
-declare function interpolate(initialBasis: Basis, finalBasis: Basis, numberOfSteps?: number): Basis[];
+declare function interpolate(initialBasis: Basis, finalBasis: Basis, numberOfSteps?: number): Basis<import("../basis/basis").BasisConfig>[];
 declare const _default: {
     repeat: typeof repeat;
     interpolate: typeof interpolate;

package/dist/js/tools/index.d.ts

@@ -1,23 +1,23 @@
 declare const _default: {
     surface: {
-        generateConfig: (material: import("../material").Material, millerIndices: import("@mat3ra/esse/dist/js/types").Coordinate3DSchema, numberOfLayers?: number, vx?: number, vy?: number) => import("./surface").SlabConfigSchema;
+        generateConfig: <Schemas extends import("../Material").MaterialSchemaMap = import("../Material").MaterialSchemaMap>(material: import("../Material").default<Schemas>, millerIndices: import("@mat3ra/esse/dist/js/types").Coordinate3DSchema, numberOfLayers?: number, vx?: number, vy?: number) => import("./surface").SlabConfigSchema;
     };
     supercell: {
-        generateConfig: (material: import("../material").Material, supercellMatrix: import("@mat3ra/esse/dist/js/types").Matrix3X3Schema) => {
+        generateConfig: <Schemas extends import("../Material").MaterialSchemaMap = import("../Material").MaterialSchemaMap>(material: import("../Material").default<Schemas>, supercellMatrix: import("@mat3ra/esse/dist/js/types").Matrix3X3Schema) => {
             name: string;
-            basis: import("@mat3ra/esse/dist/js/types").BasisSchema;
+            basis: import("../basis/basis").BasisConfig & import("@mat3ra/esse/dist/js/types").BaseInMemoryEntitySchema;
             lattice: import("@mat3ra/esse/dist/js/types").LatticeSchema;
         };
         generateNewBasisWithinSupercell: (basis: import("../made").Basis | import("../basis/constrained_basis").ConstrainedBasis, cell: import("../made").Cell, supercell: import("../made").Cell, supercellMatrix: import("@mat3ra/esse/dist/js/types").Matrix3X3Schema) => import("../made").Basis;
     };
     material: {
-        scaleOneLatticeVector: (material: import("../material").Material, key?: "a" | "b" | "c", factor?: number) => void;
-        scaleLatticeToMakeNonPeriodic: (material: import("../material").Material) => void;
-        translateAtomsToCenter: (material: import("../material").Material) => void;
+        scaleOneLatticeVector: (material: import("../Material").default, key?: "a" | "b" | "c", factor?: number) => void;
+        scaleLatticeToMakeNonPeriodic: (material: import("../Material").default) => void;
+        translateAtomsToCenter: (material: import("../Material").default) => void;
     };
     basis: {
         repeat: (basis: import("../made").Basis, repetitions: number[]) => import("../made").Basis;
-        interpolate: (initialBasis: import("../made").Basis, finalBasis: import("../made").Basis, numberOfSteps?: number) => import("../made").Basis[];
+        interpolate: (initialBasis: import("../made").Basis, finalBasis: import("../made").Basis, numberOfSteps?: number) => import("../made").Basis<import("../basis/basis").BasisConfig>[];
     };
 };
 export default _default;

package/dist/js/tools/material.d.ts

@@ -1,4 +1,4 @@
-import { Material } from "../material";
+import Material from "../Material";
 /**
  * Scales one lattice vector for the given material
  * @param material {Material} The material acted upon.

package/dist/js/tools/material.js

@@ -15,7 +15,7 @@ function scaleOneLatticeVector(material, key = "a", factor = 1.0) {
         throw new Error("Lattice vectors are undefined");
     }
     lattice.vectors[key] = lattice.vectors[key].map((v) => v * factor);
-    material.lattice = lattice_1.Lattice.fromVectors(lattice.vectors).toJSON();
+    material.setLattice(lattice_1.Lattice.fromVectors(lattice.vectors).toJSON());
 }
 /**
  * Updates the size of a materials lattice using the minimumLatticeSize function.
@@ -23,10 +23,10 @@ function scaleOneLatticeVector(material, key = "a", factor = 1.0) {
  * @param material {Material}
  */
 function scaleLatticeToMakeNonPeriodic(material) {
-    material.lattice = lattice_1.Lattice.fromConfigPartial({
-        a: material.Basis.getMinimumLatticeSize(),
+    material.setLattice(lattice_1.Lattice.fromConfigPartial({
+        a: material.getBasis().getMinimumLatticeSize(),
         type: "CUB",
-    }).toJSON();
+    }).toJSON());
 }
 /**
  * Updates the basis of a material by translating the coordinates
@@ -34,11 +34,12 @@ function scaleLatticeToMakeNonPeriodic(material) {
  * @param material {Material}
  * */
 function translateAtomsToCenter(material) {
-    const originalUnits = material.Basis.units;
+    const basis = material.getBasis();
+    const originalUnits = basis.units;
     material.toCartesian();
-    const updatedBasis = material.Basis;
+    const updatedBasis = basis.toCartesian();
     const centerOfCoordinates = updatedBasis.centerOfCoordinatesPoint;
-    const centerOfLattice = utils_1.Utils.math.multiply(0.5, material.Lattice.vectorArrays.reduce((a, b) => utils_1.Utils.math.add(a, b)));
+    const centerOfLattice = utils_1.Utils.math.multiply(0.5, material.getLattice().vectorArrays.reduce((a, b) => utils_1.Utils.math.add(a, b)));
     const translationVector = utils_1.Utils.math.subtract(centerOfLattice, centerOfCoordinates);
     updatedBasis.translateByVector(translationVector);
     material.setBasis(updatedBasis.toJSON());

package/dist/js/tools/supercell.d.ts

@@ -2,19 +2,18 @@ import { Matrix3X3Schema } from "@mat3ra/esse/dist/js/types";
 import { Basis } from "../basis/basis";
 import { ConstrainedBasis } from "../basis/constrained_basis";
 import { Cell } from "../cell/cell";
-import type { Material } from "../material";
+import type { MaterialSchemaMap } from "../Material";
+import type Material from "../Material";
 /**
  * @summary Generates new basis for a supercell. For each site from basis generates shifts that are within supercell.
  */
 declare function generateNewBasisWithinSupercell(basis: Basis | ConstrainedBasis, cell: Cell, supercell: Cell, supercellMatrix: Matrix3X3Schema): Basis;
 /**
  * @summary Generates supercell config for the specified material.
- * @param material
- * @param supercellMatrix {Number[][]}
  */
-declare function generateConfig(material: Material, supercellMatrix: Matrix3X3Schema): {
+declare function generateConfig<Schemas extends MaterialSchemaMap = MaterialSchemaMap>(material: Material<Schemas>, supercellMatrix: Matrix3X3Schema): {
     name: string;
-    basis: import("@mat3ra/esse/dist/js/types").BasisSchema;
+    basis: import("../basis/basis").BasisConfig & import("@mat3ra/esse/dist/js/types").BaseInMemoryEntitySchema;
     lattice: import("@mat3ra/esse/dist/js/types").LatticeSchema;
 };
 declare const _default: {

package/dist/js/tools/supercell.js

@@ -35,17 +35,15 @@ function generateNewBasisWithinSupercell(basis, cell, supercell, supercellMatrix
 }
 /**
  * @summary Generates supercell config for the specified material.
- * @param material
- * @param supercellMatrix {Number[][]}
  */
 function generateConfig(material, supercellMatrix) {
     const det = utils_1.Utils.math.det(supercellMatrix);
     if (det === 0) {
         throw new Error("Scaling matrix is degenerate.");
     }
-    const cell = material.Lattice.vectors;
+    const cell = material.getLattice().vectors;
     const supercell = cell.cloneAndScaleByMatrix(supercellMatrix);
-    const newBasis = generateNewBasisWithinSupercell(material.Basis, cell, supercell, supercellMatrix);
+    const newBasis = generateNewBasisWithinSupercell(material.getBasis(), cell, supercell, supercellMatrix);
     const newLattice = lattice_1.Lattice.fromVectors({
         a: supercell.a,
         b: supercell.b,

package/dist/js/tools/surface.d.ts

@@ -1,9 +1,9 @@
-import { Coordinate3DSchema, MaterialSchema } from "@mat3ra/esse/dist/js/types";
-import { Material } from "../material";
-export type SlabConfigSchema = MaterialSchema & {
+import { Coordinate3DSchema } from "@mat3ra/esse/dist/js/types";
+import Material, { type MaterialConfig, type MaterialSchemaMap } from "../Material";
+export type SlabConfigSchema = MaterialConfig & {
     outOfPlaneAxisIndex: number;
 };
-declare function generateConfig(material: Material, millerIndices: Coordinate3DSchema, numberOfLayers?: number, vx?: number, vy?: number): SlabConfigSchema;
+declare function generateConfig<Schemas extends MaterialSchemaMap = MaterialSchemaMap>(material: Material<Schemas>, millerIndices: Coordinate3DSchema, numberOfLayers?: number, vx?: number, vy?: number): SlabConfigSchema;
 declare const _default: {
     generateConfig: typeof generateConfig;
 };

package/dist/js/tools/surface.js

@@ -30,10 +30,6 @@ function extGCD(a, b) {
 /**
  * Generates a slab scaling matrix for the specified cell based on miller indices.
  * Inspired by from https://gitlab.com/ase/ase/blob/master/ase/build/general_surface.py.
- * @param cell {Cell}
- * @param millerIndices {Number[]}
- * @param tol {Number} Zero-value tolerance
- * @return {Number[][]}
  */
 function getMillerScalingMatrix(cell, millerIndices, tol = 1e-8) {
     if (!millerIndices.reduce((a, b) => utils_1.Utils.math.abs(a) + utils_1.Utils.math.abs(b)))
@@ -108,7 +104,6 @@ function getMillerScalingMatrix(cell, millerIndices, tol = 1e-8) {
  * @param thickness {Number} Surface (Slab) thickness in layers (Positive Integer).
  * @param vx {Number} Size of lateral supercell along the direction of the first (x) cell vector (Positive Integer).
  * @param vy {Number} Size of lateral supercell along the direction of the second (y) cell vector (Positive Integer).
- * @return {Number[][]}
  */
 function getDimensionsScalingMatrix(outOfPlaneAxisIndex, thickness, vx, vy) {
     const transformationMatrix = [
@@ -135,7 +130,7 @@ function getDimensionsScalingMatrix(outOfPlaneAxisIndex, thickness, vx, vy) {
 function generateConfig(material, millerIndices, numberOfLayers = 1, vx = 1, vy = 1) {
     if (numberOfLayers < 1)
         throw new Error("Made.tools.surface.generateConfig: number of layers < 1.");
-    const cell = material.Lattice.vectors;
+    const cell = material.getLattice().vectors;
     const millerScalingMatrix = getMillerScalingMatrix(cell, millerIndices);
     const millerSupercell = cell.cloneAndScaleByMatrix(millerScalingMatrix);
     const millerPlanePseudoNormal = cell.convertPointToCartesian(millerIndices);
@@ -143,7 +138,7 @@ function generateConfig(material, millerIndices, numberOfLayers = 1, vx = 1, vy
     const dimensionsScalingMatrix = getDimensionsScalingMatrix(outOfPlaneAxisIndex, numberOfLayers, vx, vy);
     const supercellMatrix = MULT(dimensionsScalingMatrix, millerScalingMatrix);
     const supercell = millerSupercell.cloneAndScaleByMatrix(dimensionsScalingMatrix);
-    const tempBasis = material.Basis.clone();
+    const tempBasis = material.getBasis().clone();
     const newBasis = supercell_1.default.generateNewBasisWithinSupercell(tempBasis, cell, supercell, supercellMatrix);
     const newLattice = lattice_1.Lattice.fromVectors({
         a: supercell.vectorArrays[0],

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2026.8.7-0",
+    "version": "2026.8.13-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",
@@ -34,11 +34,11 @@
         "@babel/register": "^7.29.7",
         "@babel/runtime-corejs3": "^7.29.7",
         "@exabyte-io/eslint-config": "^2026.7.3-0",
-        "@mat3ra/code": "^2026.5.27-0",
-        "@mat3ra/esse": "^2026.6.30-0",
+        "@mat3ra/code": "2026.8.13-0",
+        "@mat3ra/esse": "2026.8.13-0",
+        "@mat3ra/standata": "2026.6.30-0",
         "@mat3ra/tsconfig": "^2024.6.3-0",
         "@mat3ra/utils": "^2026.7.8-0",
-        "@mat3ra/standata": "2026.6.30-0",
         "@types/crypto-js": "^4.2.2",
         "@typescript-eslint/eslint-plugin": "^5.62.0",
         "@typescript-eslint/parser": "^5.62.0",
@@ -60,8 +60,8 @@
         "husky": "^7.0.4",
         "lint-staged": "^12.5.0",
         "mocha": "10.8.2",
-        "prettier": "^2.8.8",
-        "nyc": "^15.1.0"
+        "nyc": "^15.1.0",
+        "prettier": "^2.8.8"
     },
     "dependencies": {
         "@babel/core": "^7.29.7",

package/scripts/generate-mixins.ts

@@ -0,0 +1,28 @@
+#!/usr/bin/env node
+
+/**
+ * Script to generate mixin properties from JSON schema.
+ *
+ * Usage:
+ *   npm run generate-mixins
+ */
+
+import generateSchemaMixin from "@mat3ra/code/dist/js/generateSchemaMixin";
+import allSchemas from "@mat3ra/esse/dist/js/schemas.json";
+import type { JSONSchema7 } from "json-schema";
+
+const SKIP_FIELDS: string[] = [];
+
+const OUTPUT_PATHS = {
+    "material/material-properties": "src/js/generated/MaterialSchemaMixin.ts",
+};
+
+function main() {
+    const result = generateSchemaMixin(allSchemas as JSONSchema7[], OUTPUT_PATHS, SKIP_FIELDS);
+
+    if (result.errorCount > 0) {
+        process.exit(1);
+    }
+}
+
+main();