react-cheminfo 0.23.0 → 0.25.0

package/lib/translate/core/tables.d.ts

@@ -0,0 +1,100 @@
+/**
+ * The tables of a site whose rows are translated: the element sheet, a list of
+ * ions, the rules of a nomenclature.
+ *
+ * A site's prose is not only its interface. Most of what a chemistry tool
+ * shows is a table, and a table mixes two kinds of column: what was measured
+ * or computed — an atomic number, a mass, a formula, an identifier — and what
+ * was written — a name, where the name comes from, a note. The first kind is
+ * the same in every language and must never reach a translator; the second is
+ * exactly what a translator is for.
+ *
+ * The line between them is drawn once, here. A site declares its tables, and
+ * only a field it declares can be edited, in a catalog key built the same way
+ * everywhere:
+ *
+ * ```text
+ * <table>.<row>.<field>     element.Fe.name, element.Fe.origin
+ * ```
+ *
+ * Everything else about the row — the mass, the density, the id itself — stays
+ * in the data the site generates from its source, out of reach.
+ */
+/** How much room a field's text needs, which is how the editor draws it. */
+export type TranslatableFieldSize = 'line' | 'paragraph';
+/** One translated column of a table. */
+export interface TranslatableField {
+    /** Last part of the key, e.g. `name`. */
+    id: string;
+    /** What the column is called in the editor, in English. */
+    label: string;
+    /**
+     * How much text it holds, which is whether the editor gives it one line or
+     * a box.
+     * @default 'line'
+     */
+    size?: TranslatableFieldSize;
+    /**
+     * Whether every row is expected to carry it, so the editor can say what is
+     * still missing rather than only what is there.
+     * @default false
+     */
+    required?: boolean;
+    /**
+     * One sentence telling the translator what the column is, shown above the
+     * column in the editor.
+     * @default undefined
+     */
+    hint?: string;
+}
+/** One row of a table. */
+export interface TranslatableRow {
+    /** Middle part of the key, e.g. `Fe`. */
+    id: string;
+    /**
+     * What names the row in the editor — an atomic number and a symbol, a
+     * formula. It is data, never translated, and never a key.
+     */
+    label: string;
+}
+/** A table whose rows carry translated text. */
+export interface TranslatableTable {
+    /** First part of the key, e.g. `element`. */
+    id: string;
+    /** What the table is called in the editor, in English. */
+    label: string;
+    /** The catalog its keys belong to, as the page registered it. */
+    catalogId: string;
+    /** The columns a translator may write, in the order the editor shows them. */
+    fields: readonly TranslatableField[];
+    /** The rows, in the order the editor lists them. */
+    rows: readonly TranslatableRow[];
+}
+/**
+ * The key one field of one row is kept under.
+ * @param table - The table the row belongs to.
+ * @param rowId - The row.
+ * @param fieldId - The column.
+ * @returns The catalog key, e.g. `element.Fe.name`.
+ */
+export declare function tableKey(table: Pick<TranslatableTable, 'id'>, rowId: string, fieldId: string): string;
+/**
+ * Every key a table can hold, row by row and field by field.
+ *
+ * It is what the editor walks to draw the grid, and what tells it which cells
+ * are still empty: a key absent from the catalog is a translation nobody has
+ * written yet, not a field that does not exist.
+ * @param table - The table to walk.
+ * @returns One entry per cell, in reading order.
+ */
+export declare function tableCells(table: TranslatableTable): TableCell[];
+/** One cell of a table: where it is, and what it is kept under. */
+export interface TableCell {
+    /** The catalog key. */
+    key: string;
+    /** The row it belongs to. */
+    row: TranslatableRow;
+    /** The column it belongs to. */
+    field: TranslatableField;
+}
+//# sourceMappingURL=tables.d.ts.map

package/lib/translate/core/tables.d.ts.map

@@ -0,0 +1 @@
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package/lib/translate/core/tables.js

@@ -0,0 +1,51 @@
+/**
+ * The tables of a site whose rows are translated: the element sheet, a list of
+ * ions, the rules of a nomenclature.
+ *
+ * A site's prose is not only its interface. Most of what a chemistry tool
+ * shows is a table, and a table mixes two kinds of column: what was measured
+ * or computed — an atomic number, a mass, a formula, an identifier — and what
+ * was written — a name, where the name comes from, a note. The first kind is
+ * the same in every language and must never reach a translator; the second is
+ * exactly what a translator is for.
+ *
+ * The line between them is drawn once, here. A site declares its tables, and
+ * only a field it declares can be edited, in a catalog key built the same way
+ * everywhere:
+ *
+ * ```text
+ * <table>.<row>.<field>     element.Fe.name, element.Fe.origin
+ * ```
+ *
+ * Everything else about the row — the mass, the density, the id itself — stays
+ * in the data the site generates from its source, out of reach.
+ */
+/**
+ * The key one field of one row is kept under.
+ * @param table - The table the row belongs to.
+ * @param rowId - The row.
+ * @param fieldId - The column.
+ * @returns The catalog key, e.g. `element.Fe.name`.
+ */
+export function tableKey(table, rowId, fieldId) {
+    return `${table.id}.${rowId}.${fieldId}`;
+}
+/**
+ * Every key a table can hold, row by row and field by field.
+ *
+ * It is what the editor walks to draw the grid, and what tells it which cells
+ * are still empty: a key absent from the catalog is a translation nobody has
+ * written yet, not a field that does not exist.
+ * @param table - The table to walk.
+ * @returns One entry per cell, in reading order.
+ */
+export function tableCells(table) {
+    const cells = [];
+    for (const row of table.rows) {
+        for (const field of table.fields) {
+            cells.push({ key: tableKey(table, row.id, field.id), row, field });
+        }
+    }
+    return cells;
+}
+//# sourceMappingURL=tables.js.map

package/lib/translate/core/tables.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"tables.js","sourceRoot":"","sources":["../../../src/translate/core/tables.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;;;;GAqBG;AAwDH;;;;;;GAMG;AACH,MAAM,UAAU,QAAQ,CACtB,KAAoC,EACpC,KAAa,EACb,OAAe;IAEf,OAAO,GAAG,KAAK,CAAC,EAAE,IAAI,KAAK,IAAI,OAAO,EAAE,CAAC;AAC3C,CAAC;AAED;;;;;;;;GAQG;AACH,MAAM,UAAU,UAAU,CAAC,KAAwB;IACjD,MAAM,KAAK,GAAgB,EAAE,CAAC;IAC9B,KAAK,MAAM,GAAG,IAAI,KAAK,CAAC,IAAI,EAAE,CAAC;QAC7B,KAAK,MAAM,KAAK,IAAI,KAAK,CAAC,MAAM,EAAE,CAAC;YACjC,KAAK,CAAC,IAAI,CAAC,EAAE,GAAG,EAAE,QAAQ,CAAC,KAAK,EAAE,GAAG,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,CAAC,EAAE,GAAG,EAAE,KAAK,EAAE,CAAC,CAAC;QACrE,CAAC;IACH,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}

package/lib/translate.d.ts

@@ -0,0 +1,2 @@
+export * from './translate/core/index.ts';
+//# sourceMappingURL=translate.d.ts.map

package/lib/translate.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"translate.d.ts","sourceRoot":"","sources":["../src/translate.ts"],"names":[],"mappings":"AAIA,cAAc,2BAA2B,CAAC"}

package/lib/translate.js

@@ -0,0 +1,6 @@
+// Everything a page, an overlay or a server needs to translate a site of the
+// family: the catalogs, the invisible marker, the checks, and the session a
+// page in translate mode hands to the overlay. It is its own entry point
+// because an ordinary visit loads none of it.
+export * from "./translate/core/index.js";
+//# sourceMappingURL=translate.js.map

package/lib/translate.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"translate.js","sourceRoot":"","sources":["../src/translate.ts"],"names":[],"mappings":"AAAA,6EAA6E;AAC7E,4EAA4E;AAC5E,yEAAyE;AACzE,8CAA8C;AAC9C,cAAc,2BAA2B,CAAC"}

package/lib/ui.d.ts

@@ -14,6 +14,7 @@ export * from './ecosystem/ui/index.ts';
 export * from './error/ui/index.ts';
 export * from './help/ui/index.ts';
 export * from './hooks/ui/index.ts';
+export * from './language/ui/index.ts';
 export * from './overlay/ui/index.ts';
 export * from './parallel/ui/index.ts';
 export * from './pedagogy/ui/index.ts';

package/lib/ui.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"ui.d.ts","sourceRoot":"","sources":["../src/ui.ts"],"names":[],"mappings":"AAAA,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AACrC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,qBAAqB,CAAC;AACpC,cAAc,wBAAwB,CAAC;AACvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,sBAAsB,CAAC;AACrC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC"}

package/lib/ui.js

@@ -14,6 +14,7 @@ export * from "./ecosystem/ui/index.js";
 export * from "./error/ui/index.js";
 export * from "./help/ui/index.js";
 export * from "./hooks/ui/index.js";
+export * from "./language/ui/index.js";
 export * from "./overlay/ui/index.js";
 export * from "./parallel/ui/index.js";
 export * from "./pedagogy/ui/index.js";

package/lib/ui.js.map

@@ -1 +1 @@
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+{"version":3,"file":"ui.js","sourceRoot":"","sources":["../src/ui.ts"],"names":[],"mappings":"AAAA,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC;AACrC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,uBAAuB,CAAC;AACtC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,wBAAwB,CAAC;AACvC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,oBAAoB,CAAC;AACnC,cAAc,qBAAqB,CAAC;AACpC,cAAc,wBAAwB,CAAC;AACvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,sBAAsB,CAAC;AACrC,cAAc,uBAAuB,CAAC;AACtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,qBAAqB,CAAC;AACpC,cAAc,sBAAsB,CAAC"}

package/lib/xtb/core/xtbRelaxer.d.ts

@@ -0,0 +1,61 @@
+import type { GeometryRelaxer } from '../../structure/core/geometryRelaxer.ts';
+/**
+ * kcal/mol per hartree, CODATA 2018. Every energy a relaxer reports is in
+ * kcal/mol, so it can be read against a force-field energy without the reader
+ * converting anything.
+ */
+export declare const KCAL_PER_MOL_PER_HARTREE = 627.5094740631;
+/** How many occjs instances a relaxation may use. */
+export interface XtbRelaxerOptions {
+    /**
+     * Hard cap on the number of GFN2 instances. Each one costs about 100 MB of
+     * WebAssembly memory, so a long batch on a small machine is worth capping.
+     * @default one per structure, one below the core count
+     */
+    maxWorkers?: number;
+    /**
+     * Total molecular charge in units of e, applied to every structure.
+     * @default 0
+     */
+    charge?: number;
+    /**
+     * Unpaired electrons, applied to every structure. `1` for a doublet radical.
+     * @default 0
+     */
+    unpairedElectrons?: number;
+    /**
+     * Cycle budget of one optimization.
+     * @default 250
+     */
+    maxCycles?: number;
+}
+/**
+ * GFN2-xTB as a {@link GeometryRelaxer}: the second stage that decides how good
+ * a force field's conformers really are.
+ *
+ * `xtb-wasm` is loaded on the **first call**, never on the import, so a page that
+ * offers refinement as an action downloads the 21.5 MB WebAssembly only once a
+ * visitor asks for it. The module is cached afterwards, and the worker pool it
+ * starts is kept alive between calls.
+ *
+ * Energies come back in kcal/mol, which is the unit `conformer.energy` is
+ * already in.
+ * @param options - Instance cap, charge, spin and the cycle budget.
+ * @returns A relaxer to hand to `refineConformers`, or to call directly.
+ */
+export declare function xtbRelaxer(options?: XtbRelaxerOptions): GeometryRelaxer;
+/**
+ * Whether this environment has the worker pool the relaxer prefers.
+ *
+ * Without `Worker` — Node, a prerender pass, a test run — the relaxer still
+ * works, one structure at a time on the calling thread, so a site keeps one code
+ * path. It is the caller's business only when the difference in speed matters.
+ * @returns `true` in a browser, `false` in a plain Node process.
+ */
+export declare function isXtbRelaxerAvailable(): boolean;
+/**
+ * Drop the GFN2 worker pool and the memory it holds, about 100 MB per instance.
+ * The next relaxation starts a fresh one.
+ */
+export declare function disposeXtbRelaxer(): Promise<void>;
+//# sourceMappingURL=xtbRelaxer.d.ts.map

package/lib/xtb/core/xtbRelaxer.d.ts.map

@@ -0,0 +1 @@
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package/lib/xtb/core/xtbRelaxer.js

@@ -0,0 +1,108 @@
+import { errorMessage } from "../../error/core/toError.js";
+/**
+ * kcal/mol per hartree, CODATA 2018. Every energy a relaxer reports is in
+ * kcal/mol, so it can be read against a force-field energy without the reader
+ * converting anything.
+ */
+export const KCAL_PER_MOL_PER_HARTREE = 627.509_474_063_1;
+/**
+ * GFN2-xTB as a {@link GeometryRelaxer}: the second stage that decides how good
+ * a force field's conformers really are.
+ *
+ * `xtb-wasm` is loaded on the **first call**, never on the import, so a page that
+ * offers refinement as an action downloads the 21.5 MB WebAssembly only once a
+ * visitor asks for it. The module is cached afterwards, and the worker pool it
+ * starts is kept alive between calls.
+ *
+ * Energies come back in kcal/mol, which is the unit `conformer.energy` is
+ * already in.
+ * @param options - Instance cap, charge, spin and the cycle budget.
+ * @returns A relaxer to hand to `refineConformers`, or to call directly.
+ */
+export function xtbRelaxer(options = {}) {
+    return async (geometries, runOptions = {}) => {
+        const xtb = await loadXtb();
+        const settings = {
+            charge: options.charge ?? 0,
+            unpairedElectrons: options.unpairedElectrons ?? 0,
+            ...(options.maxCycles === undefined
+                ? {}
+                : { maxCycles: options.maxCycles }),
+        };
+        const requests = geometries.map((geometry) => ({ geometry, settings }));
+        const results = isXtbRelaxerAvailable()
+            ? await xtb.relaxGeometries(requests, {
+                maxWorkers: options.maxWorkers,
+                onSettled: runOptions.onSettled,
+                signal: runOptions.signal,
+            })
+            : await relaxHere(xtb, requests, runOptions);
+        const relaxed = [];
+        for (const result of results) {
+            relaxed.push({
+                coordinates: result.coordinates,
+                energy: result.energy.total * KCAL_PER_MOL_PER_HARTREE,
+                dispersionEnergy: result.energy.dispersion === null
+                    ? null
+                    : result.energy.dispersion * KCAL_PER_MOL_PER_HARTREE,
+                cycles: result.cycles,
+                converged: result.converged,
+                warnings: result.warnings,
+            });
+        }
+        return relaxed;
+    };
+}
+/**
+ * Whether this environment has the worker pool the relaxer prefers.
+ *
+ * Without `Worker` — Node, a prerender pass, a test run — the relaxer still
+ * works, one structure at a time on the calling thread, so a site keeps one code
+ * path. It is the caller's business only when the difference in speed matters.
+ * @returns `true` in a browser, `false` in a plain Node process.
+ */
+export function isXtbRelaxerAvailable() {
+    return typeof Worker !== 'undefined';
+}
+/**
+ * Drop the GFN2 worker pool and the memory it holds, about 100 MB per instance.
+ * The next relaxation starts a fresh one.
+ */
+export async function disposeXtbRelaxer() {
+    const loaded = await pending;
+    loaded?.disposeOccPool();
+}
+/**
+ * Relax one structure after another on this thread, for want of a pool.
+ * @param xtb - The loaded `xtb-wasm` module.
+ * @param requests - The structures to relax, with their settings.
+ * @param runOptions - Progress and cancellation.
+ * @returns One `xtb-wasm` result per request, in request order.
+ * @throws {Error} When the run is cancelled, or when occ fails.
+ */
+async function relaxHere(xtb, requests, runOptions) {
+    const results = [];
+    for (const [index, request] of requests.entries()) {
+        if (runOptions.signal?.aborted === true) {
+            throw new Error('calculation cancelled');
+        }
+        /* eslint-disable-next-line no-await-in-loop -- there is one thread: the
+           whole point of this path is that the structures run in turn. */
+        results.push(await xtb.relaxGeometryInProcess(request));
+        runOptions.onSettled?.(index + 1, requests.length);
+    }
+    return results;
+}
+let pending = null;
+function loadXtb() {
+    pending ??= import('xtb-wasm').catch((error) => {
+        // A failed chunk load must not poison every later call of the session.
+        pending = null;
+        // The reason is in the message, not only in `cause`: what a reader sees is
+        // whatever the UI renders, and "could not be loaded" alone names neither a
+        // missing install nor a chunk that failed to come down the wire.
+        throw new Error(`xtb-wasm could not be loaded, so geometries cannot be refined: ${errorMessage(error)}`, { cause: error });
+    });
+    return pending;
+}
+//# sourceMappingURL=xtbRelaxer.js.map

package/lib/xtb/core/xtbRelaxer.js.map

@@ -0,0 +1 @@
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package/lib/xtb.d.ts

@@ -0,0 +1,11 @@
+/**
+ * GFN2-xTB, the opt-in second stage after a force field.
+ *
+ * Its own door because it drags `xtb-wasm` and a 21.5 MB WebAssembly binary
+ * behind it, and because most pages never refine anything. The contract it
+ * implements — `GeometryRelaxer` — lives in `react-cheminfo/core`, so the code
+ * that orchestrates a refinement (`refineConformers`) loads none of this.
+ */
+export type { XtbRelaxerOptions } from './xtb/core/xtbRelaxer.ts';
+export { KCAL_PER_MOL_PER_HARTREE, disposeXtbRelaxer, isXtbRelaxerAvailable, xtbRelaxer, } from './xtb/core/xtbRelaxer.ts';
+//# sourceMappingURL=xtb.d.ts.map

package/lib/xtb.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"xtb.d.ts","sourceRoot":"","sources":["../src/xtb.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,YAAY,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;AAClE,OAAO,EACL,wBAAwB,EACxB,iBAAiB,EACjB,qBAAqB,EACrB,UAAU,GACX,MAAM,0BAA0B,CAAC"}

package/lib/xtb.js

@@ -0,0 +1,10 @@
+/**
+ * GFN2-xTB, the opt-in second stage after a force field.
+ *
+ * Its own door because it drags `xtb-wasm` and a 21.5 MB WebAssembly binary
+ * behind it, and because most pages never refine anything. The contract it
+ * implements — `GeometryRelaxer` — lives in `react-cheminfo/core`, so the code
+ * that orchestrates a refinement (`refineConformers`) loads none of this.
+ */
+export { KCAL_PER_MOL_PER_HARTREE, disposeXtbRelaxer, isXtbRelaxerAvailable, xtbRelaxer, } from "./xtb/core/xtbRelaxer.js";
+//# sourceMappingURL=xtb.js.map

package/lib/xtb.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"xtb.js","sourceRoot":"","sources":["../src/xtb.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAGH,OAAO,EACL,wBAAwB,EACxB,iBAAiB,EACjB,qBAAqB,EACrB,UAAU,GACX,MAAM,0BAA0B,CAAC"}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "react-cheminfo",
-  "version": "0.23.0",
+  "version": "0.25.0",
   "license": "MIT",
   "description": "React components, hooks and framework-free helpers shared by the cheminfo sites: site chrome, citations, sharing, routing, pedagogy, charts, and the structure, orbital and 3D molecule viewers",
   "author": "Luc Patiny",
@@ -16,15 +16,18 @@
   ],
   "exports": {
     "./build-info": "./lib/build-info.js",
+    "./conformers": "./lib/conformers.js",
     "./core": "./lib/core.js",
     "./molecule3d": "./lib/molecule3d.js",
     "./orbital": "./lib/orbital.js",
     "./slides": "./lib/slides.js",
     "./spectra": "./lib/spectra.js",
     "./structure": "./lib/structure.js",
+    "./styles/*.css": "./styles/*.css",
+    "./translate": "./lib/translate.js",
     "./ui": "./lib/ui.js",
     "./vite": "./lib/vite.js",
-    "./styles/*.css": "./styles/*.css"
+    "./xtb": "./lib/xtb.js"
   },
   "bin": {
     "cheminfo-check-deploy": "bin/check-deploy.mjs",
@@ -55,7 +58,11 @@
     "tsc-build": "tsc --project tsconfig.build.json"
   },
   "dependencies": {
+    "@formatjs/icu-messageformat-parser": "^3.5.20",
     "cheminfo-font": "^1.28.0",
+    "intl-messageformat": "^11.2.15",
+    "leven": "^4.1.0",
+    "openchemlib": "^9.25.0",
     "react-markdown": "^10.1.0",
     "rehype-raw": "^7.0.0",
     "rehype-sanitize": "^6.0.0",
@@ -80,7 +87,6 @@
     "ml-pca": "^4.1.1",
     "ml-signal-processing": "^2.2.2",
     "molstar": "^5.11.0",
-    "openchemlib": "^9.25.0",
     "prettier": "^3.9.6",
     "react": "^19.2.8",
     "react-dom": "^19.2.8",
@@ -91,20 +97,21 @@
     "storybook": "^10.5.8",
     "typescript": "^6.0.3",
     "vite": "^8.2.1",
-    "vitest": "^4.1.10"
+    "vitest": "^4.1.10",
+    "xtb-wasm": "^1.1.0"
   },
   "peerDependencies": {
     "@blueprintjs/core": "^6.18.0",
     "ml-pca": "^4.1.1",
     "ml-signal-processing": "^2.2.2",
     "molstar": "^5.11.0",
-    "openchemlib": "^9.24.0",
-    "react": "^18.3.1 || ^19.0.0",
-    "react-dom": "^18.3.1 || ^19.0.0",
+    "react": "^19.0.0",
+    "react-dom": "^19.0.0",
     "react-ocl": "^8.7.1",
     "react-science": "^20.6.2 || ^21.0.0 || ^22.0.0 || ^23.0.0",
     "spectra-processor": "^5.0.0",
-    "vite": "^7.0.0 || ^8.0.0"
+    "vite": "^7.0.0 || ^8.0.0",
+    "xtb-wasm": "^1.1.0"
   },
   "repository": {
     "type": "git",
@@ -124,9 +131,6 @@
     "molstar": {
       "optional": true
     },
-    "openchemlib": {
-      "optional": true
-    },
     "react-ocl": {
       "optional": true
     },
@@ -135,6 +139,9 @@
     },
     "vite": {
       "optional": true
+    },
+    "xtb-wasm": {
+      "optional": true
     }
   }
 }

package/src/chrome/ui/HeaderToggle.tsx

@@ -0,0 +1,100 @@
+import { Button, ButtonGroup } from '@blueprintjs/core';
+import type { ReactElement } from 'react';
+
+/** One value a {@link HeaderToggle} offers. */
+export interface HeaderToggleOption<TValue extends string = string> {
+  /** What picking it sets. */
+  value: TValue;
+  /**
+   * What the button reads. It sits in the bar beside every other value, so it
+   * is a mark rather than a sentence: `FR`, `°C`.
+   */
+  label: string;
+  /**
+   * What the pointer and a screen reader are told, e.g. `Français` behind
+   * `FR`.
+   * @default the label
+   */
+  title?: string;
+}
+
+/** Props of {@link HeaderToggle}. */
+export interface HeaderToggleProps<TValue extends string = string> {
+  /** What the row sets, e.g. `Language`: the name it is read by. */
+  label: string;
+  /** The values on offer, in the order they are shown. */
+  options: ReadonlyArray<HeaderToggleOption<TValue>>;
+  /** The value in force. */
+  value: TValue;
+  /** Called with the value picked. */
+  onChange: (value: TValue) => void;
+  /**
+   * Whether the bar has run out of room: the row is then the one button of the
+   * value in force, and a click advances to the next.
+   * @default false
+   */
+  compact?: boolean;
+  /**
+   * `data-testid` of the row; each button carries it suffixed by its value.
+   * @default undefined
+   */
+  testId?: string;
+}
+
+/**
+ * A setting of the site header shown as the values themselves, the one in
+ * force pressed — the language the page is written in, the scale a temperature
+ * is read on.
+ *
+ * It is a row of buttons rather than a menu: there are two or four values, all
+ * of them a mark wide, so a click sets one instead of opening a list to look
+ * through, and the bar says what is set without being asked.
+ * @param props - The values, the one in force, and what a click changes.
+ * @returns The row, or the single advancing button of a narrow bar.
+ */
+export function HeaderToggle<TValue extends string>(
+  props: HeaderToggleProps<TValue>,
+): ReactElement | null {
+  const { label, options, value, onChange, compact = false, testId } = props;
+  const index = options.findIndex((option) => option.value === value);
+  const current = options[index === -1 ? 0 : index];
+  if (current === undefined) return null;
+
+  if (compact) {
+    const next = options[(options.indexOf(current) + 1) % options.length];
+    return (
+      <Button
+        variant="minimal"
+        className="site-toggle site-toggle--compact"
+        text={current.label}
+        aria-label={`${label}: ${current.title ?? current.label}`}
+        title={`${label}: ${current.title ?? current.label}`}
+        data-testid={testId}
+        onClick={() => {
+          if (next !== undefined) onChange(next.value);
+        }}
+      />
+    );
+  }
+
+  return (
+    <ButtonGroup className="site-toggle" role="group" aria-label={label}>
+      {options.map((option) => (
+        <Button
+          key={option.value}
+          variant="minimal"
+          active={option.value === current.value}
+          aria-pressed={option.value === current.value}
+          text={option.label}
+          title={option.title ?? option.label}
+          data-testid={
+            testId === undefined ? undefined : `${testId}-${option.value}`
+          }
+          onClick={() => {
+            onChange(option.value);
+          }}
+        />
+      ))}
+    </ButtonGroup>
+  );
+}

package/src/chrome/ui/index.ts

@@ -1,3 +1,5 @@
+export type { HeaderToggleOption, HeaderToggleProps } from './HeaderToggle.tsx';
+export { HeaderToggle } from './HeaderToggle.tsx';
 export type { NavItem } from './navItem.ts';
 // A site drawing its own link needs the same reading of a click the shared nav
 // items use: a middle click or a modified one belongs to the browser.

package/src/citation/core/gfn2Paper.ts

@@ -0,0 +1,32 @@
+import type { Reference } from './reference.ts';
+import type { CitedWork } from './works.ts';
+
+/**
+ * The paper that defines GFN2-xTB: the semi-empirical tight-binding method, its
+ * multipole electrostatics and its D4 dispersion.
+ */
+export const GFN2_XTB_PAPER: Reference = {
+  authors: [
+    { given: 'C.', family: 'Bannwarth' },
+    { given: 'S.', family: 'Ehlert' },
+    { given: 'S.', family: 'Grimme' },
+  ],
+  title:
+    'GFN2-xTB — an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions',
+  journal: 'Journal of Chemical Theory and Computation',
+  journalAbbreviation: 'J. Chem. Theory Comput.',
+  year: 2019,
+  volume: '15',
+  issue: '3',
+  firstPage: '1652',
+  lastPage: '1671',
+  doi: '10.1021/acs.jctc.8b01176',
+  publisher: 'American Chemical Society',
+};
+
+/** GFN2-xTB, for a site that computes an energy or a geometry with it. */
+export const GFN2_XTB_WORK: CitedWork = {
+  reference: GFN2_XTB_PAPER,
+  what: 'GFN2-xTB',
+  note: 'Cite it for the method behind every refined geometry and energy.',
+};