matterviz 0.3.5 → 0.3.6

package/dist/chempot-diagram/index.d.ts

@@ -1,6 +0,0 @@
-export { default as ChemPotDiagram } from './ChemPotDiagram.svelte';
-export { default as ChemPotDiagram2D } from './ChemPotDiagram2D.svelte';
-export { default as ChemPotDiagram3D } from './ChemPotDiagram3D.svelte';
-export { compute_chempot_async } from './async-compute.svelte';
-export { compute_chempot_diagram, get_ternary_combinations } from './compute';
-export * from './types';

package/dist/chempot-diagram/index.js

@@ -1,6 +0,0 @@
-export { default as ChemPotDiagram } from './ChemPotDiagram.svelte';
-export { default as ChemPotDiagram2D } from './ChemPotDiagram2D.svelte';
-export { default as ChemPotDiagram3D } from './ChemPotDiagram3D.svelte';
-export { compute_chempot_async } from './async-compute.svelte';
-export { compute_chempot_diagram, get_ternary_combinations } from './compute';
-export * from './types';

package/dist/chempot-diagram/pointer.d.ts

@@ -1,16 +0,0 @@
-export declare function get_pointer_coords(raw_event: unknown): {
-    clientX: number;
-    clientY: number;
-} | null;
-/** Convert pointer event to container-relative coords for tooltip placement. */
-export declare function get_hover_pointer(raw_event: unknown, container_rect: DOMRect | null | undefined): {
-    x: number;
-    y: number;
-} | null;
-/** Add hover pointer to an info object for tooltip placement. */
-export declare function with_hover_pointer<T extends {
-    pointer?: {
-        x: number;
-        y: number;
-    };
-}>(info: Omit<T, `pointer`>, raw_event: unknown, container_rect: DOMRect | null | undefined): T;

package/dist/chempot-diagram/pointer.js

@@ -1,40 +0,0 @@
-// Event/pointer normalization for hover tooltips.
-// Handles DOM events and Threlte/Three.js event wrappers (nativeEvent, srcEvent).
-const is_pointer_like_event = (event_val) => (typeof PointerEvent !== `undefined` && event_val instanceof PointerEvent) ||
-    (typeof MouseEvent !== `undefined` && event_val instanceof MouseEvent);
-export function get_pointer_coords(raw_event) {
-    if (is_pointer_like_event(raw_event)) {
-        return raw_event;
-    }
-    if (!raw_event || typeof raw_event !== `object`)
-        return null;
-    const event_obj = raw_event;
-    if (is_pointer_like_event(event_obj.nativeEvent)) {
-        return event_obj.nativeEvent;
-    }
-    if (is_pointer_like_event(event_obj.srcEvent)) {
-        return event_obj.srcEvent;
-    }
-    const client_x = event_obj.clientX;
-    const client_y = event_obj.clientY;
-    if (typeof client_x === `number` && typeof client_y === `number`) {
-        return { clientX: client_x, clientY: client_y };
-    }
-    return null;
-}
-/** Convert pointer event to container-relative coords for tooltip placement. */
-export function get_hover_pointer(raw_event, container_rect) {
-    const pointer_event = get_pointer_coords(raw_event);
-    if (!pointer_event)
-        return null;
-    const offset_x = container_rect?.left ?? 0;
-    const offset_y = container_rect?.top ?? 0;
-    const x = pointer_event.clientX - offset_x + 4;
-    const y = pointer_event.clientY - offset_y + 4;
-    return { x, y };
-}
-/** Add hover pointer to an info object for tooltip placement. */
-export function with_hover_pointer(info, raw_event, container_rect) {
-    const pointer = get_hover_pointer(raw_event, container_rect);
-    return { ...info, pointer: pointer ?? undefined };
-}

package/dist/chempot-diagram/temperature.d.ts

@@ -1,15 +0,0 @@
-import type { PhaseData } from '../convex-hull/types';
-import type { ChemPotDiagramConfig } from './types';
-interface TempFilterProps {
-    interpolate_temperature?: boolean;
-    max_interpolation_gap?: number;
-}
-export interface TempFilterPayload {
-    has_temp_data: boolean;
-    available_temperatures: number[];
-    temp_filtered_entries: PhaseData[];
-}
-export declare function get_projection_source_entries(entries: PhaseData[], temp_filtered_entries: PhaseData[]): PhaseData[];
-export declare function get_temp_filter_payload(entries: PhaseData[], temperature: number | undefined, config: ChemPotDiagramConfig, props: TempFilterProps): TempFilterPayload;
-export declare function get_valid_temperature(temperature: number | undefined, has_temp_data: boolean, available_temperatures: number[]): number | undefined;
-export {};

package/dist/chempot-diagram/temperature.js

@@ -1,36 +0,0 @@
-import { analyze_temperature_data, filter_entries_at_temperature, } from '../convex-hull/helpers';
-import { CHEMPOT_DEFAULTS } from './types';
-export function get_projection_source_entries(entries, temp_filtered_entries) {
-    return temp_filtered_entries.length > 0 ? temp_filtered_entries : entries;
-}
-const resolve_temp_filter_options = (config, props) => ({
-    interpolate: config.interpolate_temperature ??
-        props.interpolate_temperature ??
-        CHEMPOT_DEFAULTS.interpolate_temperature,
-    max_interpolation_gap: config.max_interpolation_gap ??
-        props.max_interpolation_gap ??
-        CHEMPOT_DEFAULTS.max_interpolation_gap,
-});
-export function get_temp_filter_payload(entries, temperature, config, props) {
-    const { has_temp_data, available_temperatures } = analyze_temperature_data(entries);
-    if (!has_temp_data || temperature === undefined) {
-        return { has_temp_data, available_temperatures, temp_filtered_entries: entries };
-    }
-    const filter_options = resolve_temp_filter_options(config, props);
-    const temp_filtered_entries = filter_entries_at_temperature(entries, temperature, filter_options);
-    return { has_temp_data, available_temperatures, temp_filtered_entries };
-}
-export function get_valid_temperature(temperature, has_temp_data, available_temperatures) {
-    if (!has_temp_data || available_temperatures.length === 0)
-        return temperature;
-    const min_temperature = available_temperatures[0];
-    const max_temperature = available_temperatures.at(-1) ?? min_temperature;
-    if (temperature === undefined)
-        return min_temperature;
-    if (available_temperatures.includes(temperature))
-        return temperature;
-    if (temperature >= min_temperature && temperature <= max_temperature) {
-        return temperature;
-    }
-    return min_temperature;
-}

package/dist/chempot-diagram/types.d.ts

@@ -1,86 +0,0 @@
-import type { D3InterpolateName } from '../colors';
-import type { PhaseData } from '../convex-hull/types';
-export type ChemPotLimits = Partial<Record<string, [number, number]>>;
-export type ChemPotColorMode = `none` | `energy` | `formation_energy` | `arity` | `entries`;
-export type ChemPotProjectionMode = `single` | `grid`;
-export interface ChemPotDiagramConfig {
-    formal_chempots?: boolean;
-    default_min_limit?: number;
-    element_padding?: number;
-    label_stable?: boolean;
-    elements?: string[];
-    limits?: ChemPotLimits;
-    formulas_to_draw?: string[];
-    draw_formula_meshes?: boolean;
-    draw_formula_lines?: boolean;
-    formula_colors?: string[];
-    show_tooltip?: boolean;
-    tooltip_detail_level?: `compact` | `detailed`;
-    color_mode?: ChemPotColorMode;
-    color_scale?: D3InterpolateName;
-    reverse_color_scale?: boolean;
-    interpolate_temperature?: boolean;
-    max_interpolation_gap?: number;
-    projection_mode?: ChemPotProjectionMode;
-}
-export interface ChemPotDiagramData {
-    domains: Record<string, number[][]>;
-    elements: string[];
-    el_refs: Record<string, PhaseData>;
-    min_entries: PhaseData[];
-    hyperplanes: number[][];
-    hyperplane_entries: PhaseData[];
-    lims: [number, number][];
-}
-export interface ChemPotHoverPointer {
-    x: number;
-    y: number;
-}
-export interface ChemPotHoverInfoBase {
-    formula: string;
-    view: `2d` | `3d`;
-    pointer?: ChemPotHoverPointer;
-}
-export interface AxisRangeData {
-    element: string;
-    min_val: number;
-    max_val: number;
-}
-export interface ChemPotHoverInfo2D extends ChemPotHoverInfoBase {
-    view: `2d`;
-    n_points: number;
-    axis_ranges: AxisRangeData[];
-}
-export interface ChemPotHoverInfo3D extends ChemPotHoverInfoBase {
-    view: `3d`;
-    n_vertices: number;
-    n_edges: number;
-    n_points: number;
-    ann_loc: number[];
-    axis_ranges: AxisRangeData[];
-    touches_limits: string[];
-    is_elemental: boolean;
-    is_draw_formula: boolean;
-    matching_entry_count: number;
-    min_energy_per_atom: number | null;
-    max_energy_per_atom: number | null;
-    neighbors: string[];
-}
-export type ChemPotHoverInfo = ChemPotHoverInfo2D | ChemPotHoverInfo3D;
-export declare const CHEMPOT_DEFAULTS: {
-    readonly formal_chempots: true;
-    readonly default_min_limit: -50;
-    readonly element_padding: 1;
-    readonly label_stable: true;
-    readonly draw_formula_meshes: true;
-    readonly draw_formula_lines: true;
-    readonly show_tooltip: true;
-    readonly tooltip_detail_level: "detailed";
-    readonly color_mode: ChemPotColorMode;
-    readonly color_scale: D3InterpolateName;
-    readonly reverse_color_scale: true;
-    readonly interpolate_temperature: true;
-    readonly max_interpolation_gap: 500;
-    readonly projection_mode: ChemPotProjectionMode;
-    readonly formula_colors: readonly ["#1b9e77", "#d95f02", "#7570b3", "#e7298a", "#66a61e", "#e6ab02", "#a6761d", "#666666"];
-};

package/dist/chempot-diagram/types.js

@@ -1,28 +0,0 @@
-// Default configuration values
-export const CHEMPOT_DEFAULTS = {
-    formal_chempots: true,
-    default_min_limit: -50,
-    element_padding: 1.0,
-    label_stable: true,
-    draw_formula_meshes: true,
-    draw_formula_lines: true,
-    show_tooltip: true,
-    tooltip_detail_level: `detailed`,
-    color_mode: `formation_energy`,
-    color_scale: `interpolateSpectral`,
-    reverse_color_scale: true,
-    interpolate_temperature: true,
-    max_interpolation_gap: 500,
-    projection_mode: `single`,
-    // Dark2 qualitative palette (same as pymatgen/plotly default)
-    formula_colors: [
-        `#1b9e77`,
-        `#d95f02`,
-        `#7570b3`,
-        `#e7298a`,
-        `#66a61e`,
-        `#e6ab02`,
-        `#a6761d`,
-        `#666666`,
-    ],
-};

package/dist/colors/index.d.ts

@@ -1,47 +0,0 @@
-import * as d3_sc from 'd3-scale-chromatic';
-import type { Vec3 } from '../math';
-import type { ELEM_SYMBOLS } from '../labels';
-export type D3InterpolateName = keyof typeof d3_sc & `interpolate${string}`;
-export type D3ColorSchemeName = D3InterpolateName extends `interpolate${infer Name}` ? Name : never;
-export declare const get_d3_interpolator: (name: D3InterpolateName) => ((t: number) => string);
-export declare const COLOR_SCALE_TYPES: readonly ["continuous", "categorical"];
-export type ColorScaleType = (typeof COLOR_SCALE_TYPES)[number];
-export declare const DEFAULT_CATEGORY_COLORS: Record<string, string>;
-export declare const AXIS_COLORS: readonly [readonly ["x", "#d75555", "#e66666"], readonly ["y", "#55b855", "#66c966"], readonly ["z", "#5555d7", "#6666e6"]];
-export declare const NEG_AXIS_COLORS: readonly [readonly ["nx", "#b84444", "#cc5555"], readonly ["ny", "#44a044", "#55b155"], readonly ["nz", "#4444b8", "#5555c9"]];
-export type RGBColor = Vec3;
-export type ElementColorScheme = Record<(typeof ELEM_SYMBOLS)[number], RGBColor>;
-export declare const vesta_hex: Record<string, string>;
-export declare const jmol_hex: Record<string, string>;
-export declare const alloy_hex: Record<string, string>;
-export declare const pastel_hex: Record<string, string>;
-export declare const muted_hex: Record<string, string>;
-export declare const dark_mode_hex: Record<string, string>;
-export declare const ELEMENT_COLOR_SCHEMES: {
-    readonly Vesta: Record<string, string>;
-    readonly Jmol: Record<string, string>;
-    readonly Alloy: Record<string, string>;
-    readonly Pastel: Record<string, string>;
-    readonly Muted: Record<string, string>;
-    readonly 'Dark Mode': Record<string, string>;
-};
-export type ColorSchemeName = keyof typeof ELEMENT_COLOR_SCHEMES;
-export declare const default_element_colors: {
-    [x: string]: string;
-};
-export declare const is_color: (val: unknown) => val is string;
-export declare const PLOT_COLORS: readonly ["#63b3ed", "#68d391", "#fbd38d", "#fc8181", "#d6bcfa", "#4fd1c7", "#f687b3", "#fed7d7", "#bee3f8", "#c6f6d5"];
-export declare function luminance(clr: string): number;
-export declare function get_bg_color(elem: HTMLElement | null, bg_color?: string | null): string;
-export interface ContrastOptions {
-    bg_color?: string;
-    luminance_threshold?: number;
-    choices?: [string, string];
-}
-export declare function pick_contrast_color(options?: ContrastOptions): string;
-export declare const contrast_color: (options?: ContrastOptions) => (node: HTMLElement) => void;
-export declare function get_page_background(fallback_dark?: string, fallback_light?: string): string;
-export declare function is_dark_mode(): boolean;
-export declare function watch_dark_mode(on_change: (dark: boolean) => void): () => void;
-export declare function css_color_to_hex(color: string | undefined, fallback: string): string;
-export declare function add_alpha(color: string, alpha: number): string;

package/dist/colors/index.js

@@ -1,203 +0,0 @@
-import { rgb } from 'd3-color';
-import * as d3_sc from 'd3-scale-chromatic';
-import alloy_colors from './alloy-colors.json' with { type: 'json' };
-import dark_mode_colors from './dark-mode-colors.json' with { type: 'json' };
-import jmol_colors from './jmol-colors.json' with { type: 'json' };
-import muted_colors from './muted-colors.json' with { type: 'json' };
-import pastel_colors from './pastel-colors.json' with { type: 'json' };
-import vesta_colors from './vesta-colors.json' with { type: 'json' };
-export const get_d3_interpolator = (name) => {
-    const candidate = d3_sc[name];
-    return typeof candidate === `function` ? candidate : d3_sc.interpolateViridis;
-};
-export const COLOR_SCALE_TYPES = [`continuous`, `categorical`];
-// color values have to be in hex format since that's the only format
-// <input type="color"> supports
-// https://developer.mozilla.org/en-US/docs/Web/HTML/Element/input/color#value
-export const DEFAULT_CATEGORY_COLORS = {
-    'diatomic nonmetal': `#ff8c00`, // darkorange
-    'noble gas': `#9932cc`, // darkorchid
-    'alkali metal': `#006400`, // darkgreen
-    'alkaline earth metal': `#483d8b`, // darkslateblue
-    metalloid: `#b8860b`, // darkgoldenrod
-    'polyatomic nonmetal': `#a52a2a`, // brown
-    'transition metal': `#571e6c`,
-    'post-transition metal': `#938d4a`,
-    lanthanide: `#58748e`,
-    actinide: `#6495ed`, // cornflowerblue
-};
-export const AXIS_COLORS = [
-    // [axis name, color, hover color]
-    [`x`, `#d75555`, `#e66666`],
-    [`y`, `#55b855`, `#66c966`],
-    [`z`, `#5555d7`, `#6666e6`],
-];
-export const NEG_AXIS_COLORS = [
-    [`nx`, `#b84444`, `#cc5555`],
-    [`ny`, `#44a044`, `#55b155`],
-    [`nz`, `#4444b8`, `#5555c9`],
-];
-const rgb_scheme_to_hex = (obj) => Object.fromEntries(Object.entries(obj)
-    .filter(([, val]) => val.length >= 3)
-    .map(([key, val]) => [key, rgb(val[0], val[1], val[2]).formatHex()]));
-export const vesta_hex = rgb_scheme_to_hex(vesta_colors);
-export const jmol_hex = rgb_scheme_to_hex(jmol_colors);
-export const alloy_hex = rgb_scheme_to_hex(alloy_colors);
-export const pastel_hex = rgb_scheme_to_hex(pastel_colors);
-export const muted_hex = rgb_scheme_to_hex(muted_colors);
-export const dark_mode_hex = rgb_scheme_to_hex(dark_mode_colors);
-export const ELEMENT_COLOR_SCHEMES = {
-    Vesta: vesta_hex,
-    Jmol: jmol_hex,
-    Alloy: alloy_hex,
-    Pastel: pastel_hex,
-    Muted: muted_hex,
-    'Dark Mode': dark_mode_hex,
-};
-export const default_element_colors = { ...vesta_hex };
-// Helper function to detect if a value is a color string
-export const is_color = (val) => {
-    if (typeof val !== `string`)
-        return false;
-    // Check for hex colors, rgb/rgba, hsl/hsla, color(), var(), and named colors
-    // Exclude incomplete function prefixes like 'rgb', 'hsl', 'var', 'color'
-    return /^(#[0-9a-f]{3,8}|rgba?\([^)]+\)|hsla?\([^)]+\)|color\([^)]+\)|var\([^)]+\)|(?!rgb$|hsl$|var$|color$)[a-z]+)$/i.test(val.trim());
-};
-export const PLOT_COLORS = [
-    // Color series for e.g. line plots
-    `#63b3ed`,
-    `#68d391`,
-    `#fbd38d`,
-    `#fc8181`,
-    `#d6bcfa`,
-    `#4fd1c7`,
-    `#f687b3`,
-    `#fed7d7`,
-    `#bee3f8`,
-    `#c6f6d5`,
-];
-// calculate human-perceived brightness from RGB color
-export function luminance(clr) {
-    const { r, g, b } = rgb(clr);
-    return (0.299 * r + 0.587 * g + 0.114 * b) / 255; // https://stackoverflow.com/a/596243
-}
-// get background color of passed DOM node, or recurse up the DOM tree if current node is transparent
-export function get_bg_color(elem, bg_color = null) {
-    if (bg_color)
-        return bg_color;
-    // recurse up the DOM tree to find the first non-transparent background color
-    const transparent = `rgba(0, 0, 0, 0)`;
-    if (!elem)
-        return transparent; // if no DOM node, return transparent
-    const bg = getComputedStyle(elem).backgroundColor; // get node background color
-    if (bg !== transparent)
-        return bg; // if not transparent, return it
-    return get_bg_color(elem.parentElement); // otherwise recurse up the DOM tree
-}
-export function pick_contrast_color(options = {}) {
-    const { bg_color, luminance_threshold = 0.7, choices = [`black`, `white`] } = options;
-    const light_bg = luminance(bg_color ?? `white`) > luminance_threshold;
-    return light_bg ? choices[0] : choices[1]; // dark text for light backgrounds, light for dark
-}
-// Svelte attachment that automatically picks dark or light text color to maximize contrast with node's background color
-export const contrast_color = (options = {}) => (node) => {
-    node.style.color = pick_contrast_color({ ...options, bg_color: get_bg_color(node) });
-};
-// Detect and return the page background color from html/body elements or user preferences
-export function get_page_background(fallback_dark = `#1a1a1a`, fallback_light = `#ffffff`) {
-    if (typeof window === `undefined`)
-        return ``;
-    // Try to get background from html or body
-    const html_bg = getComputedStyle(document.documentElement).backgroundColor;
-    const body_bg = getComputedStyle(document.body).backgroundColor;
-    // Check if background is not transparent/unset
-    const is_valid_bg = (bg) => bg && bg !== `rgba(0, 0, 0, 0)` && bg !== `transparent`;
-    // Prefer body background as it's more likely to be styled by the theme
-    if (is_valid_bg(body_bg))
-        return body_bg;
-    if (is_valid_bg(html_bg))
-        return html_bg;
-    // Fall back to prefers-color-scheme
-    const prefers_dark = globalThis.matchMedia(`(prefers-color-scheme: dark)`).matches;
-    return prefers_dark ? fallback_dark : fallback_light;
-}
-// Detect dark mode: checks data-theme attribute, localStorage, then OS preference
-export function is_dark_mode() {
-    if (typeof document === `undefined`)
-        return false;
-    const data_theme = document.documentElement.dataset.theme;
-    if (data_theme === `dark` || data_theme === `light`)
-        return data_theme === `dark`;
-    try {
-        const stored = localStorage.getItem(`theme`);
-        if (stored === `dark` || stored === `light`)
-            return stored === `dark`;
-    }
-    catch {
-        /* localStorage throws in private browsing mode */
-    }
-    return globalThis.matchMedia?.(`(prefers-color-scheme: dark)`).matches ?? false;
-}
-// Watch for dark mode changes and call callback on each change. Returns cleanup function.
-export function watch_dark_mode(on_change) {
-    if (typeof document === `undefined`)
-        return () => { }; // No-op in SSR
-    const notify = () => on_change(is_dark_mode());
-    const observer = new MutationObserver(notify);
-    observer.observe(document.documentElement, {
-        attributes: true,
-        attributeFilter: [`data-theme`],
-    });
-    const on_storage = (ev) => {
-        if (ev.key === `theme`)
-            notify();
-    };
-    globalThis.addEventListener(`storage`, on_storage);
-    const media_query = globalThis.matchMedia?.(`(prefers-color-scheme: dark)`);
-    media_query?.addEventListener(`change`, notify);
-    return () => {
-        observer.disconnect();
-        globalThis.removeEventListener(`storage`, on_storage);
-        media_query?.removeEventListener(`change`, notify);
-    };
-}
-// Convert a CSS color string to hex format for use with <input type="color">.
-// Returns fallback for CSS variables, transparent, invalid colors, or undefined.
-// Uses d3-color for robust parsing of named colors, rgb(), hsl(), etc.
-export function css_color_to_hex(color, fallback) {
-    if (!color || color.startsWith(`var(`))
-        return fallback;
-    if (color === `transparent`)
-        return `#ffffff`;
-    const parsed = rgb(color);
-    return Number.isNaN(parsed.r) ? fallback : parsed.formatHex();
-}
-// Add or modify the alpha channel of a color.
-// Supports hex (#rgb, #rgba, #rrggbb, #rrggbbaa), rgb(), and rgba() formats.
-// Returns the color in rgba() format, or the original color if format is unsupported.
-export function add_alpha(color, alpha) {
-    // Clamp alpha to valid CSS range [0, 1]
-    const clamped_alpha = Math.max(0, Math.min(1, alpha));
-    // Handle hex colors (#rgb, #rgba, #rrggbb, #rrggbbaa)
-    if (color.startsWith(`#`)) {
-        const hex = color.slice(1);
-        // Guard against malformed hex (only 3, 4, 6, or 8 chars are valid)
-        if (![3, 4, 6, 8].includes(hex.length))
-            return color;
-        // Extract RGB, ignoring any existing alpha channel
-        const is_short = hex.length === 3 || hex.length === 4;
-        const r = parseInt(is_short ? hex[0] + hex[0] : hex.slice(0, 2), 16);
-        const g = parseInt(is_short ? hex[1] + hex[1] : hex.slice(2, 4), 16);
-        const b = parseInt(is_short ? hex[2] + hex[2] : hex.slice(4, 6), 16);
-        return `rgba(${r}, ${g}, ${b}, ${clamped_alpha})`;
-    }
-    // Handle rgb() colors
-    if (color.startsWith(`rgb(`)) {
-        return color.replace(`rgb(`, `rgba(`).replace(`)`, `, ${clamped_alpha})`);
-    }
-    // Handle rgba() - replace existing alpha (supports scientific notation like 1e-5)
-    if (color.startsWith(`rgba(`)) {
-        return color.replace(/,\s*[\d.eE\-+]+\)$/, `, ${clamped_alpha})`);
-    }
-    return color;
-}