matterviz 0.3.7 → 0.4.1

package/dist/convex-hull/types.d.ts

@@ -1,8 +1,7 @@
 import type { CompositionType } from '../composition';
-import type { ShowControlsProp } from '../controls';
 import type { ElementSymbol } from '../element';
-import type { Point2D, Point3D, Vec3 } from '../math';
-import type { Rect, Sides } from '../plot/layout';
+import type { Point2D, Point3D, Vec2, Vec3 } from '../math';
+import type { Rect, Sides } from '../plot/core/layout';
 import type { AnyStructure } from '../structure';
 export interface StructurePopupStats {
     id?: string;
@@ -36,7 +35,17 @@ export interface PhaseData {
     data?: Record<string, unknown>;
     structure?: Record<string, unknown>;
     attributes?: Record<string, unknown>;
+    magnetic_ordering?: MagneticOrdering | (string & {});
 }
+export interface EntryCategoryConfig {
+    label: string;
+    property: string | string[];
+    markers: Record<string, MarkerSymbol>;
+    labels?: Record<string, string>;
+    aliases?: Record<string, string>;
+}
+export type MagneticOrdering = `FM` | `FiM` | `AFM` | `NM`;
+export declare const MAGNETIC_ORDERING_CATEGORY: EntryCategoryConfig;
 export interface ProcessedPhaseData {
     entries: PhaseData[];
     stable_entries: PhaseData[];
@@ -77,7 +86,6 @@ export interface ConvexHullConfig {
 }
 export interface ConvexHullControlsType {
     title?: string;
-    show?: ShowControlsProp;
     position?: `top-left` | `top-right` | `bottom-left` | `bottom-right`;
     width?: number;
     show_counts?: boolean;
@@ -145,7 +153,7 @@ export declare const DEFAULT_GAS_PRESSURES: Readonly<Record<GasSpecies, number>>
 export interface GasThermodynamicsProvider {
     get_standard_chemical_potential(gas: GasSpecies, T: number): number;
     get_supported_gases(): GasSpecies[];
-    get_temperature_range(): [number, number];
+    get_temperature_range(): Vec2;
 }
 export interface GasThermodynamicsConfig {
     enabled_gases?: GasSpecies[];

package/dist/convex-hull/types.js

@@ -1,3 +1,15 @@
+// Built-in preset for magnetic orderings (MP/pymatgen conventions) and the default
+// entry_category of all convex hull components: entries carrying magnetic_ordering
+// (or an MP-style `ordering` field) auto-render as shape-coded points with filter toggles
+export const MAGNETIC_ORDERING_CATEGORY = {
+    label: `Magnetic`,
+    property: [`magnetic_ordering`, `ordering`],
+    markers: { FM: `triangle`, FiM: `diamond`, AFM: `square`, NM: `circle` },
+    // oxfmt-ignore
+    labels: { FM: `Ferromagnetic`, FiM: `Ferrimagnetic`, AFM: `Antiferromagnetic`, NM: `Non-magnetic` },
+    // oxfmt-ignore
+    aliases: { ferromagnetic: `FM`, ferrimagnetic: `FiM`, antiferromagnetic: `AFM`, 'non-magnetic': `NM`, nonmagnetic: `NM`, diamagnetic: `NM` },
+};
 export const HULL_FACE_COLOR_MODES = [
     `uniform`,
     `formation_energy`,

package/dist/coordination/CoordinationBarPlot.svelte

@@ -1,15 +1,16 @@
 <script lang="ts">
   import { PLOT_COLORS } from '../colors'
   import { StatusMessage } from '../feedback'
-  import { create_file_drop_handler } from '../io'
+  import { create_file_drop_handler, drag_over_handlers } from '../io'
   import { format_value } from '../labels'
+  import type { Vec2 } from '../math'
   import { BarPlot } from '../plot'
   import type {
     AxisConfig,
     BarHandlerProps,
     BarSeries,
     Orientation,
-  } from '../plot/types'
+  } from '../plot/core/types'
   import type { AnyStructure } from '../structure'
   import type { BondingStrategy } from '../structure/bonding'
   import { parse_any_structure } from '../structure/parse'
@@ -18,6 +19,7 @@
   import { SvelteMap, SvelteSet } from 'svelte/reactivity'
   import { calc_coordination_nums, type CoordinationData } from './calc-coordination'
   import type { SplitMode } from './index'
+  import { to_error } from '../utils'
 
   type CoordinationMetadata = {
     element?: string
@@ -98,7 +100,7 @@
     for (const entry of entries_with_data) {
       for (const [cn] of entry.data.cn_histogram) max_cn = Math.max(max_cn, cn)
     }
-    const cn_range: [number, number] = [-0.5, max_cn + 0.5]
+    const cn_range: Vec2 = [-0.5, max_cn + 0.5]
 
     return { count: [0, null] as [number, null], cn: cn_range } // Count axis should always start at 0
   })
@@ -178,31 +180,30 @@
           metadata: { structure_label: entry.label },
         }
       })
-    } else {
-      // split_mode === 'none': combine all into single series
-      const combined_histogram = new SvelteMap<number, number>()
+    }
+    // split_mode === 'none': combine all into single series
+    const combined_histogram = new SvelteMap<number, number>()
 
-      for (const entry of entries_with_data) {
-        for (const [cn, count] of entry.data.cn_histogram) {
-          combined_histogram.set(cn, (combined_histogram.get(cn) ?? 0) + count)
-        }
+    for (const entry of entries_with_data) {
+      for (const [cn, count] of entry.data.cn_histogram) {
+        combined_histogram.set(cn, (combined_histogram.get(cn) ?? 0) + count)
       }
+    }
 
-      const x_vals = Array.from(combined_histogram.keys()).sort((a, b) => a - b)
-      const y_vals = x_vals.map((cn) => combined_histogram.get(cn) ?? 0)
+    const x_vals = Array.from(combined_histogram.keys()).sort((a, b) => a - b)
+    const y_vals = x_vals.map((cn) => combined_histogram.get(cn) ?? 0)
 
-      return [
-        {
-          x: x_vals,
-          y: y_vals,
-          label: `All Sites`,
-          color: PLOT_COLORS[0],
-          bar_width: 0.8,
-          visible: true,
-          metadata: {},
-        },
-      ]
-    }
+    return [
+      {
+        x: x_vals,
+        y: y_vals,
+        label: `All Sites`,
+        color: PLOT_COLORS[0],
+        bar_width: 0.8,
+        visible: true,
+        metadata: {},
+      },
+    ]
   })
 
   const compute_and_add = (content: string | ArrayBuffer, filename: string) => {
@@ -221,7 +222,7 @@
       }
     } catch (exc) {
       error_msg = `Failed to process structure: ${
-        exc instanceof Error ? exc.message : String(exc)
+        to_error(exc).message
       }`
     }
   }
@@ -297,15 +298,7 @@
     bind:display
     {tooltip}
     ondrop={handle_file_drop}
-    ondragover={(event) => {
-      event.preventDefault()
-      if (!allow_file_drop) return
-      dragover = true
-    }}
-    ondragleave={(event) => {
-      event.preventDefault()
-      dragover = false
-    }}
+    {...drag_over_handlers({ allow: () => allow_file_drop, set_dragover: (over) => dragover = over })}
     class={(rest.class ?? ``) + (dragover ? ` dragover` : ``)}
   />
 {/if}

package/dist/coordination/CoordinationBarPlot.svelte.d.ts

@@ -1,5 +1,5 @@
 import { BarPlot } from '../plot';
-import type { AxisConfig } from '../plot/types';
+import type { AxisConfig } from '../plot/core/types';
 import type { AnyStructure } from '../structure';
 import type { BondingStrategy } from '../structure/bonding';
 import type { ComponentProps } from 'svelte';

package/dist/element/BohrAtom.svelte

@@ -115,7 +115,8 @@
               {shell_idx + 1}.{elec_idx + 1}
               <!-- {:else if [`sequential`, true].includes(number_electrons)} -->
             {:else}
-              {@const nth_electron = shells.slice(0, shell_idx).reduce((a, b) => a + b, 0) +
+              {@const nth_electron =
+          shells.slice(0, shell_idx).reduce((sum, count) => sum + count, 0) +
           elec_idx + 1}
               {nth_electron}
             {/if}

package/dist/element/index.d.ts

@@ -1,3 +1,4 @@
+import type { ElementSymbol } from './types';
 export type * from './types';
 export { default as BohrAtom } from './BohrAtom.svelte';
 export { default as element_data } from './data';
@@ -6,3 +7,6 @@ export { default as ElementPhoto } from './ElementPhoto.svelte';
 export { default as ElementStats } from './ElementStats.svelte';
 export { default as ElementTile } from './ElementTile.svelte';
 export { default as Nucleus } from './Nucleus.svelte';
+export declare const is_elem_symbol: (symbol: string) => symbol is ElementSymbol;
+export declare const coerce_elem_symbol: (symbol: string) => ElementSymbol | undefined;
+export declare const FALLBACK_ELEMENTS: readonly ["H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne"];

package/dist/element/index.js

@@ -1,3 +1,4 @@
+import { ELEM_SYMBOLS } from '../labels';
 export { default as BohrAtom } from './BohrAtom.svelte';
 export { default as element_data } from './data';
 export { default as ElementHeading } from './ElementHeading.svelte';
@@ -5,3 +6,20 @@ export { default as ElementPhoto } from './ElementPhoto.svelte';
 export { default as ElementStats } from './ElementStats.svelte';
 export { default as ElementTile } from './ElementTile.svelte';
 export { default as Nucleus } from './Nucleus.svelte';
+// Set-backed O(1) element-symbol guard shared by all parsers
+const ELEM_SYMBOL_SET = new Set(ELEM_SYMBOLS);
+export const is_elem_symbol = (symbol) => ELEM_SYMBOL_SET.has(symbol);
+export const coerce_elem_symbol = (symbol) => is_elem_symbol(symbol) ? symbol : undefined;
+// Default element symbols used when a file omits or mangles element info
+export const FALLBACK_ELEMENTS = [
+    `H`,
+    `He`,
+    `Li`,
+    `Be`,
+    `B`,
+    `C`,
+    `N`,
+    `O`,
+    `F`,
+    `Ne`,
+];

package/dist/feedback/DragOverlay.svelte

@@ -4,14 +4,16 @@
   let {
     visible = false,
     message = `Drop JSON file to load phase diagram data`,
+    style = undefined,
   }: {
     visible?: boolean
     message?: string
+    style?: string
   } = $props()
 </script>
 
 {#if visible}
-  <div class="drag-overlay">
+  <div class="drag-overlay" {style}>
     <div class="drag-message">
       <Icon icon="Info" />
       <span>{message}</span>

package/dist/feedback/DragOverlay.svelte.d.ts

@@ -1,6 +1,7 @@
 type $$ComponentProps = {
     visible?: boolean;
     message?: string;
+    style?: string;
 };
 declare const DragOverlay: import("svelte").Component<$$ComponentProps, {}, "">;
 type DragOverlay = ReturnType<typeof DragOverlay>;

package/dist/feedback/StatusMessage.svelte

@@ -26,7 +26,11 @@
 
 <style>
   .status-message {
+    display: flex;
+    align-items: center;
+    gap: 1em;
     border-radius: var(--border-radius, 3pt);
+    backdrop-filter: blur(8px);
     &.info {
       border: 2px dashed var(--text-color-muted, #ccc);
       background: transparent;
@@ -47,11 +51,17 @@
     }
   }
   button {
-    margin-left: 1em;
-    padding: 0.2em 0.5em;
+    flex: none;
+    display: grid;
+    place-items: center;
+    margin-left: auto;
+    box-sizing: border-box;
+    width: 1.6em;
+    height: 1.6em;
+    padding: 0;
     background: var(--btn-bg, #ddd);
     border: 1px solid var(--border-color, #bbb);
-    border-radius: var(--border-radius, 3pt);
+    border-radius: 50%;
     cursor: pointer;
     &:hover {
       background: var(--btn-bg-hover, #ccc);

package/dist/fermi-surface/FermiSlice.svelte

@@ -8,6 +8,7 @@
   import { compute_fermi_slice } from './compute'
   import { BAND_COLORS } from './constants'
   import type { FermiSliceData, FermiSurfaceData } from './types'
+  import { to_error } from '../utils'
 
   let {
     fermi_data,
@@ -60,7 +61,7 @@
       slice_data = compute_fermi_slice(fermi_data, { miller_indices, distance })
     } catch (err) {
       slice_data = null
-      on_error?.(err instanceof Error ? err : new Error(String(err)))
+      on_error?.(to_error(err))
     }
   })
 
@@ -114,7 +115,7 @@
     const band = slice_data?.isolines[series_idx]?.band_index
     if (band === undefined) return
     const all_bands = [
-      ...new Set(slice_data?.isolines.map((iso) => iso.band_index) ?? []),
+      ...new Set(slice_data?.isolines.map((iso) => iso.band_index)),
     ]
     const is_solo = all_bands.every((bid) => bid === band || hidden_bands.has(bid))
     hidden_bands.clear()
@@ -136,12 +137,19 @@
   x_axis={{ ticks: [], range: [bounds.min[0], bounds.max[0]] }}
   y_axis={{ ticks: [], range: [bounds.min[1], bounds.max[1]] }}
   range_padding={0}
+  line_tween={{ duration: 0 }}
   display={{ x_grid: false, y_grid: false, x_zero_line: show_axes, y_zero_line: show_axes }}
   styles={{ show_points: false, show_lines: true }}
   controls={{ show: false }}
   fullscreen_toggle={false}
   legend={show_legend && series.length > 0
-  ? { on_toggle: toggle_band, on_double_click: isolate_band, draggable: false }
+  ? {
+    on_toggle: toggle_band,
+    on_double_click: isolate_band,
+    draggable: false,
+    // pin bottom-right so it clears the top-left title/controls overlay (e.g. in the demo)
+    style: `left: auto; top: auto; right: 8px; bottom: 8px`,
+  }
   : null}
   padding={{ t: 5, b: 5, l: 5, r: 5 }}
   class="fermi-slice {rest.class ?? ``}"
@@ -177,12 +185,12 @@
   :global(.fermi-slice .zero-line) {
     display: none;
   }
-  :global(.fermi-axis) {
+  .fermi-axis {
     stroke: var(--fermi-surface-axis-color, #888);
     stroke-dasharray: 4, 4;
     stroke-width: 1;
   }
-  :global(.fermi-label) {
+  .fermi-label {
     fill: var(--fermi-surface-axis-color, #888);
     font: 12px system-ui, sans-serif;
   }