matterviz 0.3.1 → 0.3.2

package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts

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+import type { PhaseData } from '../convex-hull/types';
+import type { ChemPotDiagramConfig, ChemPotHoverInfo } from './types';
+type $$ComponentProps = {
+    entries: PhaseData[];
+    config?: ChemPotDiagramConfig;
+    width?: number;
+    height?: number;
+    temperature?: number;
+    interpolate_temperature?: boolean;
+    max_interpolation_gap?: number;
+    hover_info?: ChemPotHoverInfo | null;
+    render_local_tooltip?: boolean;
+};
+declare const ChemPotDiagram3D: import("svelte").Component<$$ComponentProps, {}, "temperature" | "height" | "width" | "hover_info">;
+type ChemPotDiagram3D = ReturnType<typeof ChemPotDiagram3D>;
+export default ChemPotDiagram3D;

package/dist/chempot-diagram/ChemPotScene3D.svelte

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+<script lang="ts">// Scene wrapper that enables Threlte pointer events for hover tooltips.
+// Must be rendered inside <Canvas>, mirroring ScatterPlot3DScene / StructureScene pattern.
+import { interactivity } from '@threlte/extras';
+let { children } = $props();
+interactivity();
+</script>
+
+{@render children?.()}

package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts

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+import type { Snippet } from 'svelte';
+type $$ComponentProps = {
+    children?: Snippet;
+};
+declare const ChemPotScene3D: import("svelte").Component<$$ComponentProps, {}, "">;
+type ChemPotScene3D = ReturnType<typeof ChemPotScene3D>;
+export default ChemPotScene3D;

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

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+import { type D3InterpolateName } from '../colors';
+/** Resolve D3 interpolator with optional reverse for chempot color scales. */
+export declare function get_chempot_interpolator(name: D3InterpolateName, reverse: boolean): (t: number) => string;
+/** Build sequential color scale from values and D3 interpolator name. */
+export declare function make_chempot_color_scale(values: number[], interpolator_name: D3InterpolateName, reverse: boolean): ((val: number) => string) | null;
+/** Resolve color bar props for chempot diagrams (interpolator + domain). */
+export declare function get_chempot_color_bar_config(color_scale: D3InterpolateName, reverse: boolean): {
+    color_scale_fn: (t: number) => string;
+    color_scale_domain: [number, number];
+};

package/dist/chempot-diagram/color.js

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+import { get_d3_interpolator } from '../colors';
+import { scaleSequential } from 'd3-scale';
+/** Resolve D3 interpolator with optional reverse for chempot color scales. */
+export function get_chempot_interpolator(name, reverse) {
+    const raw = get_d3_interpolator(name);
+    return reverse ? (t) => raw(1 - t) : raw;
+}
+/** Build sequential color scale from values and D3 interpolator name. */
+export function make_chempot_color_scale(values, interpolator_name, reverse) {
+    const finite_values = values.filter(Number.isFinite);
+    if (finite_values.length === 0)
+        return null;
+    let min_value = finite_values[0];
+    let max_raw_value = finite_values[0];
+    for (let idx = 1; idx < finite_values.length; idx++) {
+        if (finite_values[idx] < min_value)
+            min_value = finite_values[idx];
+        if (finite_values[idx] > max_raw_value)
+            max_raw_value = finite_values[idx];
+    }
+    const max_value = Math.max(max_raw_value, min_value + 1e-6);
+    return scaleSequential(get_chempot_interpolator(interpolator_name, reverse)).domain([
+        min_value,
+        max_value,
+    ]);
+}
+/** Resolve color bar props for chempot diagrams (interpolator + domain). */
+export function get_chempot_color_bar_config(color_scale, reverse) {
+    return {
+        color_scale_fn: get_chempot_interpolator(color_scale, reverse),
+        color_scale_domain: [0, 1],
+    };
+}

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

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+import type { PhaseData } from '../convex-hull/types';
+import { type ChemPotDiagramConfig, type ChemPotDiagramData } from './types';
+export declare function get_energy_per_atom(entry: PhaseData): number;
+export declare function formula_key_from_composition(composition: Record<string, number>): string;
+export declare function get_min_entries_and_el_refs(entries: PhaseData[]): {
+    min_entries: PhaseData[];
+    el_refs: Record<string, PhaseData>;
+};
+export declare function compute_form_energy_per_atom(entry: PhaseData, el_refs: Record<string, PhaseData>): number;
+export declare function best_form_energy_for_formula(entries: PhaseData[], formula: string, el_refs: Record<string, PhaseData>): number | undefined;
+export declare function renormalize_entries(entries: PhaseData[], el_refs: Record<string, PhaseData>, elements: string[]): PhaseData[];
+export declare function build_hyperplanes(min_entries: PhaseData[], el_refs: Record<string, PhaseData>, elements: string[]): {
+    hyperplanes: number[][];
+    hyperplane_entries: PhaseData[];
+};
+export declare function build_border_hyperplanes(lims: [number, number][]): number[][];
+export declare function compute_domains(hyperplanes: number[][], border_hyperplanes: number[][], hyperplane_entries: PhaseData[], dim: number): Record<string, number[][]>;
+export declare function apply_element_padding(domains: Record<string, number[][]>, elem_indices: number[], padding: number, default_min_limit: number): number[];
+export declare function pad_domain_points(pts: number[][], elem_indices: number[], new_lims: number[], default_min_limit: number, padding: number): number[][];
+export declare function build_axis_ranges(points: number[][], elements: string[]): {
+    element: string;
+    min_val: number;
+    max_val: number;
+}[];
+export declare function simple_pca(data: number[][], k?: number): {
+    scores: number[][];
+    eigenvectors: number[][];
+};
+export declare function orthonormal_2d(line_pts: number[][]): [number, number];
+export declare function dedup_points(pts: number[][], tol?: number): {
+    unique: number[][];
+    orig_indices: number[];
+};
+export declare function get_3d_domain_simplexes_and_ann_loc(points_3d: number[][]): {
+    simplex_indices: number[][];
+    ann_loc: number[];
+};
+export declare function compute_chempot_diagram(entries: PhaseData[], config?: ChemPotDiagramConfig): ChemPotDiagramData;