matterviz 0.3.5 → 0.3.6

package/dist/api/optimade.js

@@ -1,135 +0,0 @@
-// OPTIMADE API utilities for fetching structure data
-// Based on OPTIMADE 1.2.0 specification
-// Multiple CORS proxies for fallback reliability
-const CORS_PROXIES = [
-    `https://corsproxy.io/?`,
-    `https://api.allorigins.win/raw?url=`,
-    `https://cors-anywhere.herokuapp.com/`,
-    `https://thingproxy.freeboard.io/fetch/`,
-    `https://cors.bridged.cc/`,
-];
-let cached_providers = null;
-let providers_cache_time = 0;
-const CACHE_DURATION = 5 * 60 * 1000;
-const resolved_provider_urls = {};
-let resolved_urls_cache_time = 0;
-const RESOLVED_URLS_CACHE_DURATION = 10 * 60 * 1000;
-async function fetch_with_cors_proxy(url) {
-    try {
-        const direct_response = await fetch(url, {
-            headers: { Accept: `application/vnd.api+json`, 'User-Agent': `MatterViz/1.0` },
-        });
-        if (direct_response.ok)
-            return direct_response;
-    }
-    catch {
-        // Direct access failed, will try CORS proxies
-    }
-    for (const proxy of CORS_PROXIES) {
-        try {
-            const response = await fetch(`${proxy}${encodeURIComponent(url)}`, {
-                headers: { Accept: `application/vnd.api+json`, 'User-Agent': `MatterViz/1.0` },
-            });
-            if (response.ok)
-                return response;
-        }
-        catch {
-            // Try next proxy
-        }
-    }
-    throw new Error(`All CORS proxies failed for ${url}`);
-}
-async function resolve_provider_url(provider_base_url) {
-    const now = Date.now();
-    if (resolved_provider_urls[provider_base_url] &&
-        now - resolved_urls_cache_time < RESOLVED_URLS_CACHE_DURATION) {
-        return resolved_provider_urls[provider_base_url];
-    }
-    for (const endpoint of [`/links`, `/v1/links`]) {
-        try {
-            const response = await fetch_with_cors_proxy(`${provider_base_url}${endpoint}`);
-            const data = await response.json();
-            const self_link = data.data?.find((link) => link.type === `links` &&
-                link.attributes?.base_url &&
-                link.attributes.link_type === `child`);
-            if (self_link?.attributes.base_url) {
-                resolved_provider_urls[provider_base_url] = self_link.attributes.base_url;
-                resolved_urls_cache_time = now;
-                return self_link.attributes.base_url;
-            }
-        }
-        catch {
-            // Try next endpoint
-        }
-    }
-    resolved_provider_urls[provider_base_url] = provider_base_url;
-    resolved_urls_cache_time = now;
-    return provider_base_url;
-}
-export async function fetch_optimade_providers() {
-    const now = Date.now();
-    if (cached_providers && now - providers_cache_time < CACHE_DURATION) {
-        return cached_providers;
-    }
-    try {
-        const response = await fetch_with_cors_proxy(`https://providers.optimade.org/v1/links`);
-        const data = await response.json();
-        const providers = data.data
-            .filter((provider) => provider.attributes.base_url)
-            .map((provider) => ({
-            id: provider.id,
-            type: `links`,
-            attributes: {
-                name: provider.attributes.name,
-                description: provider.attributes.description,
-                base_url: provider.attributes.base_url,
-                homepage: provider.attributes.homepage,
-                version: provider.attributes.version,
-            },
-        }));
-        cached_providers = providers;
-        providers_cache_time = now;
-        return providers;
-    }
-    catch (error) {
-        console.warn(`Failed to fetch OPTIMADE providers:`, error);
-        throw error;
-    }
-}
-// URL encode/decode utilities for structure IDs with special characters
-export const encode_structure_id = (id) => encodeURIComponent(id).replace(/\./g, `%2E`).replace(/\//g, `%2F`);
-export const decode_structure_id = (encoded_id) => decodeURIComponent(encoded_id);
-export function detect_provider_from_slug(slug, providers) {
-    const decoded_slug = decode_structure_id(slug);
-    const prefix = decoded_slug.split(`-`)[0].toLowerCase();
-    return providers.find((p) => p.id === prefix)?.id ?? ``;
-}
-export async function fetch_optimade_structure(structure_id, provider, providers) {
-    const provider_config = providers.find((p) => p.id === provider);
-    if (!provider_config)
-        throw new Error(`Unknown provider: ${provider}`);
-    const base_url = await resolve_provider_url(provider_config.attributes.base_url);
-    const api_base = base_url.endsWith(`/v1`) ? base_url : `${base_url}/v1`;
-    const encoded_id = encode_structure_id(structure_id);
-    const response = await fetch_with_cors_proxy(`${api_base}/structures/${encoded_id}`);
-    const data = await response.json();
-    if (!data.data)
-        throw new Error(`Structure ${structure_id} not found`);
-    return Array.isArray(data.data) ? data.data[0] : data.data;
-}
-export async function fetch_suggested_structures(provider, providers, limit = 12) {
-    const provider_config = providers.find((p) => p.id === provider);
-    if (!provider_config)
-        throw new Error(`Unknown provider: ${provider}`);
-    try {
-        const base_url = await resolve_provider_url(provider_config.attributes.base_url);
-        const api_base = base_url.endsWith(`/v1`) ? base_url : `${base_url}/v1`;
-        const response = await fetch_with_cors_proxy(`${api_base}/structures?page_limit=${limit}&page_offset=0`);
-        const data = await response.json();
-        return Array.isArray(data.data) ? data.data : [];
-    }
-    catch (error) {
-        console.warn(`Failed to fetch suggested structures for ${provider}:`, error);
-        return [];
-    }
-}

package/dist/brillouin/BrillouinZone.svelte

@@ -1,546 +0,0 @@
-<script lang="ts">
-  import type { ShowControlsProp } from '../controls'
-  import { normalize_show_controls } from '../controls'
-  import EmptyState from '../EmptyState.svelte'
-  import { StatusMessage } from '../feedback'
-  import Spinner from '../feedback/Spinner.svelte'
-  import Icon from '../Icon.svelte'
-  import { create_file_drop_handler, load_from_url } from '../io'
-  import { set_fullscreen_bg, toggle_fullscreen } from '../layout'
-  import type { Vec3 } from '../math'
-  import { PlotTooltip } from '../plot'
-  import { type CameraProjection, DEFAULTS } from '../settings'
-  import type { Crystal } from '../structure'
-  import { parse_any_structure } from '../structure/parse'
-  import { analyze_structure_symmetry } from '../symmetry'
-  import { Canvas } from '@threlte/core'
-  import type { ComponentProps, Snippet } from 'svelte'
-  import { untrack } from 'svelte'
-  import { tooltip } from 'svelte-multiselect/attachments'
-  import type { HTMLAttributes } from 'svelte/elements'
-  import BrillouinZoneControls from './BrillouinZoneControls.svelte'
-  import BrillouinZoneExportPane from './BrillouinZoneExportPane.svelte'
-  import BrillouinZoneInfoPane from './BrillouinZoneInfoPane.svelte'
-  import BrillouinZoneScene from './BrillouinZoneScene.svelte'
-  import BrillouinZoneTooltip from './BrillouinZoneTooltip.svelte'
-  import {
-    compute_brillouin_zone,
-    compute_irreducible_bz,
-    extract_point_group_from_operations,
-    reciprocal_lattice,
-  } from './compute'
-  import type {
-    BrillouinZoneData,
-    BZHoverData,
-    BZTooltipProp,
-    IrreducibleBZData,
-  } from './types'
-
-  type BZHandlerData = {
-    structure?: Crystal
-    bz_data?: BrillouinZoneData
-    bz_order?: number
-    filename?: string
-    file_size?: number
-    error_msg?: string
-    fullscreen?: boolean
-  }
-  let {
-    structure = $bindable(),
-    bz_order = $bindable(1),
-    bz_data = $bindable(),
-    controls_open = $bindable(false),
-    info_pane_open = $bindable(false),
-    surface_color = $bindable(`#4488ff`),
-    surface_opacity = $bindable(0.3),
-    edge_color = $bindable(`#000000`),
-    edge_width = $bindable(0.05),
-    show_vectors = $bindable(true),
-    vector_scale = $bindable(1.0),
-    camera_projection = $bindable(`perspective`),
-    // Irreducible BZ options
-    show_ibz = $bindable(false),
-    ibz_color = $bindable(`#ff8844`),
-    ibz_opacity = $bindable(0.5),
-    ibz_data = $bindable<IrreducibleBZData | null>(null),
-    show_controls,
-    fullscreen = $bindable(false),
-    wrapper = $bindable(),
-    width = $bindable(0),
-    height = $bindable(0),
-    hovered = $bindable(false),
-    dragover = $bindable(false),
-    allow_file_drop = true,
-    png_dpi = $bindable(150),
-    fullscreen_toggle = DEFAULTS.structure.fullscreen_toggle,
-    data_url,
-    structure_string,
-    on_file_drop,
-    spinner_props = {},
-    loading = $bindable(false),
-    error_msg = $bindable(),
-    k_path_points = [],
-    k_path_labels = [],
-    hovered_k_point = null,
-    hovered_qpoint_index = null,
-    children,
-    tooltip_config,
-    on_file_load,
-    on_error,
-    on_fullscreen_change,
-    on_hover,
-    ...rest
-  }:
-    & {
-      structure?: Crystal
-      bz_order?: number
-      bz_data?: BrillouinZoneData
-      controls_open?: boolean
-      info_pane_open?: boolean
-      surface_color?: string
-      surface_opacity?: number
-      edge_color?: string
-      edge_width?: number
-      show_vectors?: boolean
-      vector_scale?: number
-      camera_projection?: CameraProjection
-      // Irreducible BZ options
-      show_ibz?: boolean
-      ibz_color?: string
-      ibz_opacity?: number
-      ibz_data?: IrreducibleBZData | null
-      /**
-       * Controls visibility configuration.
-       * - 'always': controls always visible
-       * - 'hover': controls visible on component hover (default)
-       * - 'never': controls never visible
-       * - object: { mode, hidden, style } for fine-grained control
-       *
-       * Control names: 'filename', 'fullscreen', 'info-pane', 'export-pane', 'controls'
-       */
-      show_controls?: ShowControlsProp
-      fullscreen?: boolean
-      width?: number
-      height?: number
-      wrapper?: HTMLDivElement
-      png_dpi?: number
-      hovered?: boolean
-      dragover?: boolean
-      allow_file_drop?: boolean
-      fullscreen_toggle?: Snippet<[{ fullscreen: boolean }]> | boolean
-      data_url?: string
-      on_file_drop?: (content: string | ArrayBuffer, filename: string) => void
-      spinner_props?: ComponentProps<typeof Spinner>
-      loading?: boolean
-      error_msg?: string
-      structure_string?: string
-      // K-path points in Cartesian reciprocal space coordinates (not fractional coords)
-      // Should be computed using the reciprocal lattice matrix (includes 2π factor)
-      k_path_points?: Vec3[]
-      // K-path labels with positions in Cartesian reciprocal space coordinates
-      // Each position should match a corresponding point in k_path_points
-      k_path_labels?: { position: Vec3; label: string | null }[]
-      // Currently hovered k-point in Cartesian reciprocal space coordinates
-      hovered_k_point?: Vec3 | null
-      // Index of the currently hovered q-point in the band structure
-      hovered_qpoint_index?: number | null
-      children?: Snippet<
-        [{ structure?: Crystal; bz_data?: BrillouinZoneData }]
-      >
-      tooltip_config?: BZTooltipProp
-      on_file_load?: (data: BZHandlerData) => void
-      on_error?: (data: BZHandlerData) => void
-      on_fullscreen_change?: (data: BZHandlerData) => void
-      on_hover?: (data: BZHoverData | null) => void
-    }
-    & HTMLAttributes<HTMLDivElement> = $props()
-
-  let scene = $state(undefined)
-  let camera = $state(undefined)
-  let export_pane_open = $state(false)
-  let current_filename = $state<string | undefined>(undefined)
-  let hover_data = $state<BZHoverData | null>(null)
-
-  // Call on_hover callback when hover_data changes
-  $effect(() => {
-    on_hover?.(hover_data)
-  })
-
-  // Normalize show_controls prop into consistent config
-  let controls_config = $derived(normalize_show_controls(show_controls))
-
-  // Parse and load structure from content
-  function parse_structure(content: string | ArrayBuffer, filename: string) {
-    const text = content instanceof ArrayBuffer
-      ? new TextDecoder().decode(content)
-      : content
-    const parsed = parse_any_structure(text, filename)
-    if (!parsed) throw new Error(`Failed to parse structure from ${filename}`)
-
-    structure = parsed as Crystal
-    current_filename = filename
-    const file_size = new Blob([content]).size
-    on_file_load?.({ structure, bz_data, bz_order, filename, file_size })
-  }
-
-  // Load with error handling
-  function safe_parse(content: string | ArrayBuffer, filename: string) {
-    try {
-      parse_structure(content, filename)
-    } catch (err) {
-      error_msg = `Failed to parse ${filename}: ${
-        err instanceof Error ? err.message : err
-      }`
-      on_error?.({ error_msg, filename })
-    }
-  }
-
-  // Compute BZ when structure/order changes
-  $effect(() => {
-    // Skip if bz_data was already provided externally (has valid vertices)
-    if (bz_data?.vertices?.length) return
-
-    if (!structure || !(`lattice` in structure) || !structure.lattice) {
-      bz_data = undefined
-      return
-    }
-
-    try {
-      const k_lattice = reciprocal_lattice(structure.lattice.matrix)
-      // Ensure bz_order is 1, 2, or 3
-      const valid_order = Math.min(Math.max(1, bz_order), 3) as 1 | 2 | 3
-      bz_data = compute_brillouin_zone(k_lattice, valid_order)
-    } catch (err) {
-      const msg = err instanceof Error ? err.message : String(err)
-      error_msg = `BZ computation failed: ${msg}`
-      bz_data = undefined
-      untrack(() => on_error?.({ error_msg, structure, bz_order }))
-    }
-  })
-
-  // Compute IBZ when show_ibz is enabled and structure changes
-  $effect(() => {
-    if (!show_ibz || !bz_data || !structure?.lattice) {
-      ibz_data = null
-      return
-    }
-
-    let stale = false
-    const captured_bz = bz_data
-
-    analyze_structure_symmetry(structure, {})
-      .then((sym_data) => {
-        if (stale) return
-        const point_group_ops = extract_point_group_from_operations(
-          sym_data.operations,
-        )
-        ibz_data = compute_irreducible_bz(captured_bz, point_group_ops)
-      })
-      .catch((err) => {
-        if (stale) return
-        console.warn(`IBZ computation failed:`, err)
-        ibz_data = null
-      })
-
-    return () => {
-      stale = true
-    }
-  })
-
-  // Load structure from URL or string
-  $effect(() => {
-    const handle_error = (err: unknown, source: string) => {
-      error_msg = err instanceof Error ? err.message : String(err)
-      on_error?.({ error_msg, filename: source })
-    }
-
-    if (data_url && !structure) {
-      loading = true
-      error_msg = undefined
-      load_from_url(
-        data_url,
-        (content, filename) =>
-          on_file_drop
-            ? on_file_drop(content, filename)
-            : safe_parse(content, filename),
-      )
-        .catch((err) => handle_error(err, data_url))
-        .finally(() => (loading = false))
-    } else if (structure_string && !data_url) {
-      loading = true
-      error_msg = undefined
-      try {
-        safe_parse(structure_string, `string`)
-      } catch (err) {
-        handle_error(err, `string`)
-      } finally {
-        loading = false
-      }
-    }
-  })
-
-  const handle_file_drop = create_file_drop_handler({
-    allow: () => allow_file_drop,
-    on_drop: (content, filename) => (on_file_drop || safe_parse)(content, filename),
-    on_error: (msg) => {
-      error_msg = msg
-      on_error?.({ error_msg: msg })
-    },
-    set_loading: (val) => {
-      loading = val
-      if (val) [error_msg, dragover] = [undefined, false]
-    },
-  })
-
-  function onkeydown(event: KeyboardEvent) {
-    const target = event.target as HTMLElement
-    if (target.tagName === `INPUT` || target.tagName === `TEXTAREA`) return
-
-    if (event.key === `f` && fullscreen_toggle) toggle_fullscreen(wrapper)
-    else if (event.key === `i`) info_pane_open = !info_pane_open
-    else if (event.key === `Escape`) {
-      if (info_pane_open) info_pane_open = false
-      else controls_open = false
-    }
-  }
-
-  $effect(() => { // fullscreen and background
-    if (typeof window === `undefined`) return
-    const fs_el = document.fullscreenElement
-    if (fullscreen && fs_el !== wrapper && wrapper) {
-      wrapper.requestFullscreen().catch(console.error)
-    } else if (!fullscreen && fs_el === wrapper) document.exitFullscreen()
-    set_fullscreen_bg(wrapper, fullscreen, `--bz-bg-fullscreen`)
-  })
-</script>
-
-<svelte:document
-  onfullscreenchange={() => {
-    fullscreen = Boolean(document.fullscreenElement)
-    on_fullscreen_change?.({ structure, bz_data, bz_order, fullscreen })
-  }}
-/>
-
-<div
-  class:dragover
-  class:active={info_pane_open || controls_open || export_pane_open}
-  role="region"
-  aria-label="Brillouin zone viewer"
-  bind:this={wrapper}
-  bind:clientWidth={width}
-  bind:clientHeight={height}
-  onmouseenter={() => (hovered = true)}
-  onmouseleave={() => (hovered = false)}
-  ondrop={handle_file_drop}
-  ondragover={(event) => {
-    event.preventDefault()
-    if (!allow_file_drop) return
-    dragover = true
-  }}
-  ondragleave={(event) => {
-    event.preventDefault()
-    dragover = false
-  }}
-  {onkeydown}
-  {...rest}
-  class="brillouin-zone {rest.class ?? ``}"
->
-  {@render children?.({ structure, bz_data })}
-  {#if loading}
-    <Spinner text="Loading structure..." {...spinner_props} />
-  {:else if error_msg}
-    <StatusMessage bind:message={error_msg} type="error" dismissible />
-  {:else if structure && `lattice` in structure}
-    <section
-      class="control-buttons {controls_config.class}"
-      style={controls_config.style}
-    >
-      {#if controls_config.mode !== `never`}
-        {#if current_filename && controls_config.visible(`filename`)}
-          <span class="filename">{current_filename}</span>
-        {/if}
-
-        {#if fullscreen_toggle && controls_config.visible(`fullscreen`)}
-          <button
-            type="button"
-            onclick={() => fullscreen_toggle && toggle_fullscreen(wrapper)}
-            title="{fullscreen ? `Exit` : `Enter`} fullscreen"
-            aria-pressed={fullscreen}
-            class="fullscreen-toggle"
-            {@attach tooltip()}
-          >
-            {#if typeof fullscreen_toggle === `function`}
-              {@render fullscreen_toggle({ fullscreen })}
-            {:else}
-              <Icon icon="{fullscreen ? `Exit` : ``}Fullscreen" />
-            {/if}
-          </button>
-        {/if}
-
-        {#if controls_config.visible(`info-pane`)}
-          <BrillouinZoneInfoPane {structure} {bz_data} bind:pane_open={info_pane_open} />
-        {/if}
-
-        {#if controls_config.visible(`export-pane`)}
-          <BrillouinZoneExportPane
-            bind:export_pane_open
-            {bz_data}
-            {wrapper}
-            {scene}
-            {camera}
-            bind:png_dpi
-            filename={current_filename || `brillouin-zone`}
-          />
-        {/if}
-
-        {#if controls_config.visible(`controls`)}
-          <BrillouinZoneControls
-            bind:controls_open
-            bind:bz_order
-            bind:surface_color
-            bind:surface_opacity
-            bind:edge_color
-            bind:edge_width
-            bind:show_vectors
-            bind:camera_projection
-            bind:show_ibz
-            bind:ibz_color
-            bind:ibz_opacity
-          />
-        {/if}
-      {/if}
-    </section>
-
-    {#if typeof WebGLRenderingContext !== `undefined`}
-      <div style="overflow: hidden; height: 100%">
-        <Canvas>
-          <BrillouinZoneScene
-            {bz_data}
-            {surface_color}
-            {surface_opacity}
-            {edge_color}
-            {edge_width}
-            {show_vectors}
-            {vector_scale}
-            {camera_projection}
-            {k_path_points}
-            {k_path_labels}
-            {hovered_k_point}
-            {hovered_qpoint_index}
-            {show_ibz}
-            {ibz_data}
-            {ibz_color}
-            {ibz_opacity}
-            bind:scene
-            bind:camera
-            bind:hover_data
-          />
-        </Canvas>
-
-        <!-- Hover tooltip -->
-        {#if hover_data}
-          <PlotTooltip
-            x={hover_data.screen_position.x}
-            y={hover_data.screen_position.y}
-            bg_color={hover_data.is_ibz ? ibz_color : surface_color}
-            fixed
-            style="z-index: calc(var(--bz-buttons-z-index, var(--z-index-overlay-controls, 100000000)) + 1); backdrop-filter: blur(4px); box-shadow: 0 4px 12px rgba(0, 0, 0, 0.3)"
-          >
-            <BrillouinZoneTooltip {hover_data} tooltip={tooltip_config} />
-          </PlotTooltip>
-        {/if}
-      </div>
-    {/if}
-  {:else if structure}
-    <p class="warn">Structure must have a lattice to compute Brillouin zone</p>
-  {:else}
-    <EmptyState>
-      <h3 id="drop-structure-file">Drop Structure File</h3>
-      <p>Supports CIF, POSCAR, JSON, (ext)XYZ, (+ .gz)</p>
-    </EmptyState>
-  {/if}
-</div>
-
-<style>
-  .brillouin-zone {
-    position: relative;
-    container-type: size;
-    height: var(--bz-height, 500px);
-    width: var(--bz-width, 100%);
-    max-width: var(--bz-max-width, 100%);
-    min-width: var(--bz-min-width, 300px);
-    border-radius: var(--bz-border-radius, var(--border-radius, 3pt));
-    background: var(--bz-bg, var(--surface-bg));
-    color: var(--bz-text-color, var(--text-color));
-  }
-  .brillouin-zone.active {
-    z-index: var(--bz-active-z-index, 2);
-  }
-  .brillouin-zone:fullscreen {
-    background: var(--bz-bg-fullscreen, var(--surface-bg));
-    overflow: hidden;
-  }
-  .brillouin-zone:fullscreen :global(canvas) {
-    height: 100vh !important;
-    width: 100vw !important;
-  }
-  .brillouin-zone.dragover {
-    background: var(--bz-dragover-bg, var(--dragover-bg));
-    border: var(--bz-dragover-border, var(--dragover-border));
-  }
-  .brillouin-zone :global(canvas) {
-    user-select: none;
-  }
-  section.control-buttons {
-    position: absolute;
-    display: flex;
-    top: var(--bz-buttons-top, var(--ctrl-btn-top, 1ex));
-    right: var(--bz-buttons-right, var(--ctrl-btn-right, 1ex));
-    gap: clamp(6pt, 1cqmin, 9pt);
-    z-index: var(
-      --bz-buttons-z-index,
-      var(--z-index-overlay-controls, 100000000)
-    );
-    opacity: 0;
-    pointer-events: none;
-    transition: opacity 0.2s ease;
-    align-items: center;
-  }
-  /* Mode: always - controls always visible */
-  section.control-buttons.always-visible {
-    opacity: 1;
-    pointer-events: auto;
-  }
-  /* Mode: hover - controls visible on component hover */
-  .brillouin-zone:hover section.control-buttons.hover-visible,
-  .brillouin-zone:focus-within section.control-buttons.hover-visible {
-    opacity: 1;
-    pointer-events: auto;
-  }
-  /* Mode: never - stays hidden (default state, no additional CSS needed) */
-  section.control-buttons > :global(button) {
-    background-color: transparent;
-    display: flex;
-    padding: 4px;
-    border-radius: var(--border-radius, 3pt);
-    font-size: clamp(0.85em, 2cqmin, 1.3em);
-  }
-  section.control-buttons :global(button:hover) {
-    background-color: color-mix(in srgb, currentColor 8%, transparent);
-  }
-  .filename {
-    font-family: monospace;
-    font-size: 0.9em;
-    background: var(--code-bg, rgba(0, 0, 0, 0.1));
-    padding: 3pt 6pt;
-    border-radius: 3pt;
-    max-width: 200px;
-    overflow: hidden;
-    text-overflow: ellipsis;
-    white-space: nowrap;
-  }
-  p.warn {
-    text-align: center;
-    padding: 2rem;
-  }
-</style>