matterviz 0.3.0 → 0.3.2

package/dist/element/index.d.ts

@@ -1,4 +1,4 @@
-export type { ChemicalElement, ElementCategory, ElementSymbol } from './types';
+export * from './types';
 export { default as BohrAtom } from './BohrAtom.svelte';
 export { default as element_data } from './data';
 export { default as ElementHeading } from './ElementHeading.svelte';

package/dist/element/index.js

@@ -1,3 +1,4 @@
+export * from './types';
 export { default as BohrAtom } from './BohrAtom.svelte';
 export { default as element_data } from './data';
 export { default as ElementHeading } from './ElementHeading.svelte';

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}"
@@ -456,7 +437,7 @@ $effect(() => {
     display: flex;
     padding: 4px;
     border-radius: var(--border-radius, 3pt);
-    font-size: clamp(0.85em, 2cqmin, 2.5em);
+    font-size: clamp(0.85em, 2cqmin, 1.3em);
   }
   section.control-buttons :global(button:hover) {
     background-color: color-mix(in srgb, currentColor 8%, transparent);
@@ -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/compute.js

@@ -322,7 +322,7 @@ export function compute_fermi_slice(fermi_data, options = {}) {
     }
     const unit_normal = math.normalize_vec3(plane_normal);
     // Compute in-plane basis vectors
-    const [in_plane_u, in_plane_v] = compute_in_plane_basis(unit_normal);
+    const [in_plane_u, in_plane_v] = math.compute_in_plane_basis(unit_normal);
     // Slice each isosurface
     const isolines = [];
     for (const surface of fermi_data.isosurfaces) {
@@ -340,26 +340,6 @@ export function compute_fermi_slice(fermi_data, options = {}) {
         },
     };
 }
-// Compute orthonormal basis vectors in a plane
-function compute_in_plane_basis(normal) {
-    // Find a vector not parallel to normal
-    let ref = [1, 0, 0];
-    if (Math.abs(normal[0]) > 0.9) {
-        ref = [0, 1, 0];
-    }
-    // Gram-Schmidt to get first in-plane vector
-    const dot_nr = math.dot(normal, ref);
-    const u_unnorm = [
-        ref[0] - dot_nr * normal[0],
-        ref[1] - dot_nr * normal[1],
-        ref[2] - dot_nr * normal[2],
-    ];
-    // Guard against near-zero length from failed Gram-Schmidt (numerical issues)
-    const u = math.normalize_vec3(u_unnorm, [0, 1, 0]);
-    // Cross product for second in-plane vector
-    const v = math.cross_3d(normal, u);
-    return [u, v];
-}
 // Helper to create edge key (sorted vertex indices)
 const make_edge_key = (v0_idx, v1_idx) => `${Math.min(v0_idx, v1_idx)},${Math.max(v0_idx, v1_idx)}`;
 // Compute intersection point on an edge

package/dist/fermi-surface/marching-cubes.d.ts

@@ -1,13 +1,2 @@
-import type { Matrix3x3, Vec3 } from '../math';
-export interface MarchingCubesResult {
-    vertices: Vec3[];
-    faces: number[][];
-    normals: Vec3[];
-}
-export interface MarchingCubesOptions {
-    periodic?: boolean;
-    interpolate?: boolean;
-    centered?: boolean;
-}
-export declare function marching_cubes(grid: number[][][], iso_value: number, k_lattice: Matrix3x3, options?: MarchingCubesOptions): MarchingCubesResult;
-export declare function compute_vertex_normals(vertices: Vec3[], faces: number[][]): Vec3[];
+export { compute_vertex_normals, marching_cubes } from '../marching-cubes';
+export type { MarchingCubesOptions, MarchingCubesResult } from '../marching-cubes';