matterviz 0.3.1 → 0.3.2

package/dist/element/types.d.ts

@@ -48,6 +48,7 @@ export type ChemicalElement = {
     summary: string;
     symbol: ElementSymbol;
     year: number | string;
+    mendeleev_number?: number;
     oxidation_states?: number[];
     common_oxidation_states?: number[];
     icsd_oxidation_states?: number[];

package/dist/fermi-surface/FermiSurface.svelte

@@ -1,12 +1,13 @@
 <script lang="ts">import { compute_brillouin_zone, reciprocal_lattice } from '../brillouin';
 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 { decompress_file, handle_url_drop, load_from_url } from '../io';
+import { create_file_drop_handler, load_from_url } from '../io';
 import { set_fullscreen_bg, toggle_fullscreen } from '../layout';
-import { DEFAULTS } from '../settings';
 import { PlotTooltip } from '../plot';
+import { DEFAULTS } from '../settings';
 import { Canvas } from '@threlte/core';
 import { untrack } from 'svelte';
 import { tooltip } from 'svelte-multiselect/attachments';
@@ -176,39 +177,22 @@ $effect(() => {
         });
     }
 });
-async function handle_file_drop(event) {
-    event.preventDefault();
-    dragover = false;
-    if (!allow_file_drop)
-        return;
-    loading = true;
-    error_msg = undefined;
-    try {
-        // Check for URL drop first
-        const url = event.dataTransfer?.getData(`text/uri-list`);
-        const url_filename = url?.split(`/`).pop()?.split(`?`)[0];
-        if (url_filename)
-            on_file_drop?.(url_filename);
-        const handled = await handle_url_drop(event, safe_parse).catch(() => false);
-        if (handled)
-            return;
-        const file = event.dataTransfer?.files[0];
-        if (file) {
-            if (!url_filename)
-                on_file_drop?.(file.name); // notify if not already
-            const { content, filename } = await decompress_file(file);
-            if (content)
-                await safe_parse(content, filename);
-        }
-    }
-    catch (err) {
-        error_msg = `File drop failed: ${err}`;
-        on_error?.({ error_msg });
-    }
-    finally {
-        loading = false;
-    }
-}
+const handle_file_drop = create_file_drop_handler({
+    allow: () => allow_file_drop,
+    on_drop: async (content, filename) => {
+        on_file_drop?.(filename);
+        await 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 handle_keydown(event) {
     const target = event.target;
     if ([`INPUT`, `TEXTAREA`].includes(target.tagName))
@@ -277,10 +261,7 @@ $effect(() => {
       {...spinner_props}
     />
   {:else if error_msg}
-    <div class="error-state">
-      <p class="error">{error_msg}</p>
-      <button onclick={() => (error_msg = undefined)}>Dismiss</button>
-    </div>
+    <StatusMessage bind:message={error_msg} type="error" dismissible />
   {:else if fermi_data || band_data}
     <section
       class="control-buttons {controls_config.class}"
@@ -472,29 +453,4 @@ $effect(() => {
     text-overflow: ellipsis;
     white-space: nowrap;
   }
-  .error-state {
-    display: flex;
-    flex-direction: column;
-    align-items: center;
-    justify-content: center;
-    height: 100%;
-    padding: 2rem;
-    text-align: center;
-    box-sizing: border-box;
-  }
-  .error-state p {
-    color: var(--error-color, #ff6b6b);
-    margin: 0 0 1rem;
-  }
-  .error-state button {
-    padding: 0.5rem 1rem;
-    background: var(--error-color, #ff6b6b);
-    color: white;
-    border: none;
-    border-radius: 4px;
-    cursor: pointer;
-  }
-  .error-state button:hover {
-    background: var(--error-color-hover, #ff5252);
-  }
 </style>

package/dist/fermi-surface/FermiSurface.svelte.d.ts

@@ -78,6 +78,6 @@ type $$ComponentProps = {
     }]> | FermiTooltipConfig;
     on_hover?: (data: FermiHoverData | null) => void;
 } & HTMLAttributes<HTMLDivElement>;
-declare const FermiSurface: import("svelte").Component<$$ComponentProps, {}, "height" | "width" | "dragover" | "fullscreen" | "hovered" | "controls_open" | "camera_projection" | "color_scale" | "loading" | "error_msg" | "wrapper" | "surface_opacity" | "show_vectors" | "bz_data" | "mu" | "selected_bands" | "interpolation_factor" | "fermi_data" | "band_data" | "color_property" | "representation" | "show_bz" | "bz_opacity" | "tile_bz" | "clip_enabled" | "clip_axis" | "clip_position" | "clip_flip">;
+declare const FermiSurface: import("svelte").Component<$$ComponentProps, {}, "height" | "width" | "dragover" | "color_scale" | "controls_open" | "loading" | "fullscreen" | "hovered" | "camera_projection" | "wrapper" | "error_msg" | "surface_opacity" | "show_vectors" | "bz_data" | "mu" | "selected_bands" | "interpolation_factor" | "fermi_data" | "band_data" | "color_property" | "representation" | "show_bz" | "bz_opacity" | "tile_bz" | "clip_enabled" | "clip_axis" | "clip_position" | "clip_flip">;
 type FermiSurface = ReturnType<typeof FermiSurface>;
 export default FermiSurface;

package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts

@@ -30,6 +30,6 @@ type $$ComponentProps = {
         band_data?: BandGridData;
     }]>;
 };
-declare const FermiSurfaceControls: import("svelte").Component<$$ComponentProps, {}, "controls_open" | "camera_projection" | "color_scale" | "surface_opacity" | "show_vectors" | "mu" | "selected_bands" | "interpolation_factor" | "color_property" | "representation" | "show_bz" | "bz_opacity" | "tile_bz" | "clip_enabled" | "clip_axis" | "clip_position" | "clip_flip">;
+declare const FermiSurfaceControls: import("svelte").Component<$$ComponentProps, {}, "color_scale" | "controls_open" | "camera_projection" | "surface_opacity" | "show_vectors" | "mu" | "selected_bands" | "interpolation_factor" | "color_property" | "representation" | "show_bz" | "bz_opacity" | "tile_bz" | "clip_enabled" | "clip_axis" | "clip_position" | "clip_flip">;
 type FermiSurfaceControls = ReturnType<typeof FermiSurfaceControls>;
 export default FermiSurfaceControls;

package/dist/fermi-surface/FermiSurfaceScene.svelte

@@ -454,7 +454,7 @@ function handle_pointer_move(event, surface, surface_color, sym_idx, sym_matrix)
     </T.Mesh>
 
     <!-- BZ edges -->
-    {#each bz_data.edges as edge_segment (JSON.stringify(edge_segment))}
+    {#each bz_data.edges as edge_segment, edge_idx (`bz-edge-${edge_idx}`)}
       {@const [from, to] = edge_segment}
       <Cylinder {from} {to} thickness={bz_edge_width} color={bz_edge_color} />
     {/each}

package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts

@@ -45,6 +45,6 @@ type $$ComponentProps = {
     camera?: Camera;
     hover_data?: FermiHoverData | null;
 };
-declare const FermiSurfaceScene: import("svelte").Component<$$ComponentProps, {}, "camera_position" | "camera_projection" | "camera_is_moving" | "scene" | "camera" | "surface_opacity" | "bz_data" | "hover_data" | "fermi_data">;
+declare const FermiSurfaceScene: import("svelte").Component<$$ComponentProps, {}, "camera_position" | "camera_projection" | "scene" | "camera" | "camera_is_moving" | "surface_opacity" | "bz_data" | "hover_data" | "fermi_data">;
 type FermiSurfaceScene = ReturnType<typeof FermiSurfaceScene>;
 export default FermiSurfaceScene;

package/dist/fermi-surface/parse.js

@@ -1,24 +1,15 @@
 import * as constants from './constants';
 import { compute_vertex_normals } from './marching-cubes';
+function parse_number_tokens(line) {
+    return line.split(/\s+/).filter(Boolean);
+}
 // Parse whitespace-separated floats from a line (optimized with unary +)
 function parse_floats(line) {
-    const parts = line.split(/\s+/);
-    const result = [];
-    for (let idx = 0; idx < parts.length; idx++) {
-        if (parts[idx])
-            result.push(+parts[idx]);
-    }
-    return result;
+    return parse_number_tokens(line).map((part) => +part);
 }
 // Parse whitespace-separated integers from a line
 function parse_ints(line) {
-    const parts = line.split(/\s+/);
-    const result = [];
-    for (let idx = 0; idx < parts.length; idx++) {
-        if (parts[idx])
-            result.push(parseInt(parts[idx], 10));
-    }
-    return result;
+    return parse_number_tokens(line).map((part) => parseInt(part, 10));
 }
 // Parse BXSF (Band-XSF) format used by XCrySDen, Quantum ESPRESSO, etc.
 // Format specification: http://www.xcrysden.org/doc/XSF.html
@@ -231,18 +222,21 @@ function parse_frmsf(content) {
 function is_valid_isosurface(obj) {
     if (!obj || typeof obj !== `object`)
         return false;
-    const iso = obj;
-    // Required array fields
-    if (!Array.isArray(iso.vertices) || iso.vertices.length === 0)
+    const isosurface_obj = obj;
+    const vertices = isosurface_obj.vertices;
+    const faces = isosurface_obj.faces;
+    const normals = isosurface_obj.normals;
+    const band_index = isosurface_obj.band_index;
+    const spin = isosurface_obj.spin;
+    if (!Array.isArray(vertices) || vertices.length === 0)
         return false;
-    if (!Array.isArray(iso.faces))
+    if (!Array.isArray(faces))
         return false;
-    if (!Array.isArray(iso.normals))
+    if (!Array.isArray(normals))
         return false;
-    // Required scalar fields
-    if (typeof iso.band_index !== `number`)
+    if (typeof band_index !== `number` || !Number.isFinite(band_index))
         return false;
-    if (iso.spin !== null && iso.spin !== `up` && iso.spin !== `down`)
+    if (spin !== null && spin !== `up` && spin !== `down`)
         return false;
     return true;
 }