@spglib/moyo-wasm 0.10.0 → 0.12.0

package/README.md

@@ -1,22 +1,26 @@
-# `moyo-wasm`
+# moyo-wasm
 
-WASM bindings for the Rust crystal symmetry library `moyo`, for use in web apps.
+[![image](https://img.shields.io/npm/v/%40spglib%2Fmoyo-wasm)](https://www.npmjs.com/package/@spglib/moyo-wasm)
 
-## Usage
+JavaScript and WebAssembly interface of [moyo](https://github.com/spglib/moyo), a fast and robust crystal symmetry finder.
+
+- npm: <https://www.npmjs.com/package/@spglib/moyo-wasm>
 
-Install from a registry or local path:
+## Installation
 
-```bash
-pnpm add moyo-wasm
-# or from cloned repo during development
-pnpm add file:/path/to/moyo/moyo-wasm/pkg
+```shell
+npm install @spglib/moyo-wasm
+# or from a cloned repo during development
+npm install file:/path/to/moyo/moyo-wasm/pkg
 ```
 
+## Usage
+
 Initialize and analyze a structure:
 
 ```ts
-import init, { analyze_cell, type MoyoDataset, type MoyoCell } from 'moyo-wasm'
-import wasm_url from 'moyo-wasm/moyo_wasm_bg.wasm?url'
+import init, { analyze_cell, type MoyoDataset, type MoyoCell } from '@spglib/moyo-wasm'
+import wasm_url from '@spglib/moyo-wasm/moyo_wasm_bg.wasm?url'
 
 await init(wasm_url)
 
@@ -36,24 +40,18 @@ console.log(`Wyckoffs: ${result.wyckoffs.join(', ')}`)
 
 The package exports TypeScript types generated from Rust (e.g. `MoyoDataset`).
 
-## Building
+## Development
 
-```bash
-wasm-pack build moyo-wasm --target web --release
-```
-
-The package code ready for publishing is in `moyo-wasm/pkg`.
+Run from the repo root with `just` (or the equivalent npm commands from this directory):
 
-## Testing
-
-```bash
-cd moyo-wasm
-# Install dependencies
-npm install
-# Run tests
-npm test
+```shell
+just js-install   # npm install
+just js-build     # wasm-pack build --target web --release --scope spglib
+just js-test      # npm test
 ```
 
-## Publish
+The package code ready for publishing is generated in `moyo-wasm/pkg`. It is published to npm by CI when a new git tag is pushed to the monorepo.
+
+## How to cite moyo-wasm
 
-This crate is published as an [NPM package](https://www.npmjs.com/package/@spglib/moyo-wasm) with CI when a new `git` tag is pushed to the Rust monorepo.
+See the citation information in [the root README](https://github.com/spglib/moyo/blob/main/README.md)

package/moyo_wasm.d.ts

@@ -81,6 +81,25 @@ export interface MoyoLayerHallSymbolEntry {
     centering: MoyoLayerCentering;
 }
 
+export interface MoyoLayerWyckoffPosition {
+    /**
+     * Multiplicity in the conventional layer cell.
+     */
+    multiplicity: number;
+    /**
+     * Wyckoff letter.
+     */
+    letter: string;
+    /**
+     * Site-symmetry symbol.
+     */
+    site_symmetry: string;
+    /**
+     * Representative coordinate triplet (e.g. `x,y,z`).
+     */
+    coordinates: string;
+}
+
 export interface MoyoMagneticHallSymbolEntry {
     uni_number: number;
     magnetic_hall_symbol: string;
@@ -120,6 +139,25 @@ export interface MoyoSpaceGroupType {
     crystal_family: string;
 }
 
+export interface MoyoWyckoffPosition {
+    /**
+     * Multiplicity in the conventional cell.
+     */
+    multiplicity: number;
+    /**
+     * Wyckoff letter.
+     */
+    letter: string;
+    /**
+     * Site-symmetry symbol.
+     */
+    site_symmetry: string;
+    /**
+     * Representative coordinate triplet (e.g. `x,y,z`).
+     */
+    coordinates: string;
+}
+
 export type AngleTolerance = { type: "Radian"; value: number } | { type: "Default" };
 
 export type MoyoCentering = "P" | "A" | "B" | "C" | "I" | "R" | "F";
@@ -141,6 +179,12 @@ export function analyze_cell(cell_json: string, symprec: number, setting: string
  */
 export function arithmetic_crystal_class(arithmetic_number: number): MoyoArithmeticCrystalClass;
 
+/**
+ * Return all Hall-symbol entries for the given ITA space-group `number` (1 - 230),
+ * ordered by Hall number. Each entry corresponds to one setting of the space group.
+ */
+export function hall_symbol_entries_from_number(number: number): MoyoHallSymbolEntry[];
+
 /**
  * Return the Hall-symbol entry for the given `hall_number` (1 - 530).
  */
@@ -156,11 +200,24 @@ export function layer_arithmetic_crystal_class(arithmetic_number: number): MoyoL
  */
 export function layer_group_type(number: number): MoyoLayerGroupType;
 
+/**
+ * Return all layer Hall-symbol entries for the given layer-group `number` (1 - 80),
+ * ordered by Hall number. Each entry corresponds to one setting of the layer group.
+ */
+export function layer_hall_symbol_entries_from_number(number: number): MoyoLayerHallSymbolEntry[];
+
 /**
  * Return the layer Hall-symbol entry for the given `hall_number` (1 - 116).
  */
 export function layer_hall_symbol_entry(hall_number: number): MoyoLayerHallSymbolEntry;
 
+/**
+ * Return all Wyckoff positions for the given layer Hall number (1 - 116), ordered
+ * general-position-first then descending multiplicity. Returns an empty array for
+ * unknown Hall numbers.
+ */
+export function layer_wyckoff_positions(hall_number: number): MoyoLayerWyckoffPosition[];
+
 /**
  * Return the magnetic Hall-symbol entry for the given `uni_number` (1 - 1651).
  */
@@ -191,18 +248,29 @@ export function operations_from_number(number: number, setting: MoyoSetting, pri
  */
 export function space_group_type(number: number): MoyoSpaceGroupType;
 
+/**
+ * Return all Wyckoff positions for the given `hall_number` (1 - 530), ordered
+ * general-position-first then descending multiplicity. Returns an empty array for
+ * unknown Hall numbers.
+ */
+export function wyckoff_positions(hall_number: number): MoyoWyckoffPosition[];
+
 export type InitInput = RequestInfo | URL | Response | BufferSource | WebAssembly.Module;
 
 export interface InitOutput {
     readonly memory: WebAssembly.Memory;
     readonly layer_arithmetic_crystal_class: (a: number) => [number, number, number];
     readonly layer_group_type: (a: number) => [number, number, number];
+    readonly layer_hall_symbol_entries_from_number: (a: number) => [number, number];
     readonly layer_hall_symbol_entry: (a: number) => [number, number, number];
+    readonly layer_wyckoff_positions: (a: number) => [number, number];
     readonly operations_from_layer_number: (a: number, b: any, c: number) => [number, number, number, number];
     readonly arithmetic_crystal_class: (a: number) => [number, number, number];
+    readonly hall_symbol_entries_from_number: (a: number) => [number, number];
     readonly hall_symbol_entry: (a: number) => [number, number, number];
     readonly operations_from_number: (a: number, b: any, c: number) => [number, number, number, number];
     readonly space_group_type: (a: number) => [number, number, number];
+    readonly wyckoff_positions: (a: number) => [number, number];
     readonly analyze_cell: (a: number, b: number, c: number, d: number, e: number) => [number, number, number];
     readonly magnetic_hall_symbol_entry: (a: number) => [number, number, number];
     readonly magnetic_operations_from_uni_number: (a: number, b: number) => [number, number, number, number];

package/moyo_wasm.js

@@ -32,6 +32,19 @@ export function arithmetic_crystal_class(arithmetic_number) {
     return takeFromExternrefTable0(ret[0]);
 }
 
+/**
+ * Return all Hall-symbol entries for the given ITA space-group `number` (1 - 230),
+ * ordered by Hall number. Each entry corresponds to one setting of the space group.
+ * @param {number} number
+ * @returns {MoyoHallSymbolEntry[]}
+ */
+export function hall_symbol_entries_from_number(number) {
+    const ret = wasm.hall_symbol_entries_from_number(number);
+    var v1 = getArrayJsValueFromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 4, 4);
+    return v1;
+}
+
 /**
  * Return the Hall-symbol entry for the given `hall_number` (1 - 530).
  * @param {number} hall_number
@@ -71,6 +84,19 @@ export function layer_group_type(number) {
     return takeFromExternrefTable0(ret[0]);
 }
 
+/**
+ * Return all layer Hall-symbol entries for the given layer-group `number` (1 - 80),
+ * ordered by Hall number. Each entry corresponds to one setting of the layer group.
+ * @param {number} number
+ * @returns {MoyoLayerHallSymbolEntry[]}
+ */
+export function layer_hall_symbol_entries_from_number(number) {
+    const ret = wasm.layer_hall_symbol_entries_from_number(number);
+    var v1 = getArrayJsValueFromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 4, 4);
+    return v1;
+}
+
 /**
  * Return the layer Hall-symbol entry for the given `hall_number` (1 - 116).
  * @param {number} hall_number
@@ -84,6 +110,20 @@ export function layer_hall_symbol_entry(hall_number) {
     return takeFromExternrefTable0(ret[0]);
 }
 
+/**
+ * Return all Wyckoff positions for the given layer Hall number (1 - 116), ordered
+ * general-position-first then descending multiplicity. Returns an empty array for
+ * unknown Hall numbers.
+ * @param {number} hall_number
+ * @returns {MoyoLayerWyckoffPosition[]}
+ */
+export function layer_wyckoff_positions(hall_number) {
+    const ret = wasm.layer_wyckoff_positions(hall_number);
+    var v1 = getArrayJsValueFromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 4, 4);
+    return v1;
+}
+
 /**
  * Return the magnetic Hall-symbol entry for the given `uni_number` (1 - 1651).
  * @param {number} uni_number
@@ -172,6 +212,20 @@ export function space_group_type(number) {
     }
     return takeFromExternrefTable0(ret[0]);
 }
+
+/**
+ * Return all Wyckoff positions for the given `hall_number` (1 - 530), ordered
+ * general-position-first then descending multiplicity. Returns an empty array for
+ * unknown Hall numbers.
+ * @param {number} hall_number
+ * @returns {MoyoWyckoffPosition[]}
+ */
+export function wyckoff_positions(hall_number) {
+    const ret = wasm.wyckoff_positions(hall_number);
+    var v1 = getArrayJsValueFromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 4, 4);
+    return v1;
+}
 function __wbg_get_imports() {
     const import0 = {
         __proto__: null,

package/package.json

@@ -2,7 +2,7 @@
   "name": "@spglib/moyo-wasm",
   "type": "module",
   "description": "WebAssembly bindings for moyo crystal symmetry analysis",
-  "version": "0.10.0",
+  "version": "0.12.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",