matterviz 0.1.12 → 0.1.13

package/dist/structure/index.d.ts

@@ -5,10 +5,12 @@ import type { Pbc } from './pbc';
 export { default as Bond } from './Bond.svelte';
 export * as bonding_strategies from './bonding';
 export { default as CanvasTooltip } from './CanvasTooltip.svelte';
+export { default as Cylinder } from './Cylinder.svelte';
 export { default as Lattice } from './Lattice.svelte';
 export * from './pbc';
 export { default as Structure } from './Structure.svelte';
 export { default as StructureControls } from './StructureControls.svelte';
+export { default as StructureExportPane } from './StructureExportPane.svelte';
 export { default as StructureInfoPane } from './StructureInfoPane.svelte';
 export { default as StructureLegend } from './StructureLegend.svelte';
 export { default as StructureScene } from './StructureScene.svelte';
@@ -75,6 +77,7 @@ export type BondPair = {
     site_idx_2: number;
     bond_length: number;
     strength: number;
+    transform_matrix: Float32Array;
 };
 export type IdStructure = PymatgenStructure & {
     id: string;
@@ -86,7 +89,7 @@ export type AnyStructure = PymatgenStructure | PymatgenMolecule;
 export type AnyStructureGraph = AnyStructure & {
     graph: Graph;
 };
-export declare function get_elem_amounts(structure: AnyStructure): Partial<Record<"K" | "H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "S" | "Cl" | "Ar" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og", number>>;
+export declare function get_elem_amounts(structure: AnyStructure): Partial<Record<"S" | "K" | "H" | "He" | "Li" | "Be" | "B" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "Cl" | "Ar" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og", number>>;
 export declare function format_chemical_formula(structure: AnyStructure, sort_fn: (symbols: ElementSymbol[]) => ElementSymbol[]): string;
 export declare function alphabetical_formula(structure: AnyStructure): string;
 export declare function electro_neg_formula(structure: AnyStructure): string;
@@ -108,3 +111,14 @@ export interface StructureHandlerData {
     scene_props?: ComponentProps<typeof StructureScene>;
     lattice_props?: ComponentProps<typeof Lattice>;
 }
+export interface BondInstance {
+    matrix: Float32Array;
+    color_start: string;
+    color_end: string;
+}
+export interface BondGroupWithGradients {
+    thickness: number;
+    instances: BondInstance[];
+    ambient_light?: number;
+    directional_light?: number;
+}

package/dist/structure/index.js

@@ -4,10 +4,12 @@ import * as math from '../math';
 export { default as Bond } from './Bond.svelte';
 export * as bonding_strategies from './bonding';
 export { default as CanvasTooltip } from './CanvasTooltip.svelte';
+export { default as Cylinder } from './Cylinder.svelte';
 export { default as Lattice } from './Lattice.svelte';
 export * from './pbc';
 export { default as Structure } from './Structure.svelte';
 export { default as StructureControls } from './StructureControls.svelte';
+export { default as StructureExportPane } from './StructureExportPane.svelte';
 export { default as StructureInfoPane } from './StructureInfoPane.svelte';
 export { default as StructureLegend } from './StructureLegend.svelte';
 export { default as StructureScene } from './StructureScene.svelte';

package/dist/symmetry/WyckoffTable.svelte.d.ts

@@ -1,11 +1,11 @@
 import type { HTMLAttributes } from 'svelte/elements';
 import type { WyckoffPos } from '.';
-interface Props extends HTMLAttributes<HTMLTableElement> {
+type $$ComponentProps = HTMLAttributes<HTMLTableElement> & {
     wyckoff_positions: WyckoffPos[];
     on_hover?: (site_indices: number[] | null) => void;
     on_click?: (site_indices: number[] | null) => void;
     active_color?: string;
-}
-declare const WyckoffTable: import("svelte").Component<Props, {}, "">;
+};
+declare const WyckoffTable: import("svelte").Component<$$ComponentProps, {}, "">;
 type WyckoffTable = ReturnType<typeof WyckoffTable>;
 export default WyckoffTable;

package/dist/symmetry/index.d.ts

@@ -1,6 +1,7 @@
 import type { Vec3 } from '..';
 import type { AnyStructure, PymatgenStructure } from '../structure';
 import type { MoyoDataset } from '@spglib/moyo-wasm';
+export * from './spacegroups';
 export { default as WyckoffTable } from './WyckoffTable.svelte';
 export type WyckoffPos = {
     wyckoff: string;

package/dist/symmetry/index.js

@@ -1,6 +1,7 @@
 import { atomic_number_to_symbol, symbol_to_atomic_number } from '../composition/parse';
 import init, { analyze_cell } from '@spglib/moyo-wasm';
 import moyo_wasm_url from '@spglib/moyo-wasm/moyo_wasm_bg.wasm?url';
+export * from './spacegroups';
 export { default as WyckoffTable } from './WyckoffTable.svelte';
 let initialized = false;
 export async function ensure_moyo_wasm_ready() {

package/dist/symmetry/spacegroups.d.ts

@@ -0,0 +1,9 @@
+export declare const CRYSTAL_SYSTEM_RANGES: Record<CrystalSystem, [number, number]>;
+export declare const CRYSTAL_SYSTEM_COLORS: Record<CrystalSystem, string>;
+export declare const CRYSTAL_SYSTEMS: readonly ["triclinic", "monoclinic", "orthorhombic", "tetragonal", "trigonal", "hexagonal", "cubic"];
+export type CrystalSystem = (typeof CRYSTAL_SYSTEMS)[number];
+export declare function spacegroup_number_to_crystal_system(spacegroup: number): CrystalSystem | null;
+export declare function spacegroup_to_crystal_system(spacegroup: number | string): CrystalSystem | null;
+export declare function normalize_spacegroup(spacegroup: number | string): number | null;
+export declare const SPACEGROUP_SYMBOL_TO_NUM: Record<string, number>;
+export declare const SPACEGROUP_NUM_TO_SYMBOL: Record<number, string>;

package/dist/symmetry/spacegroups.js

@@ -0,0 +1,397 @@
+// Space group to crystal system mappings and utilities
+// Crystal system ranges: [min, max] space group numbers (inclusive)
+export const CRYSTAL_SYSTEM_RANGES = {
+    triclinic: [1, 2],
+    monoclinic: [3, 15],
+    orthorhombic: [16, 74],
+    tetragonal: [75, 142],
+    trigonal: [143, 167],
+    hexagonal: [168, 194],
+    cubic: [195, 230],
+};
+// Colors matching pymatviz's spacegroup_bar
+export const CRYSTAL_SYSTEM_COLORS = {
+    triclinic: `red`,
+    monoclinic: `teal`,
+    orthorhombic: `blue`,
+    tetragonal: `green`,
+    trigonal: `orange`,
+    hexagonal: `purple`,
+    cubic: `darkred`,
+};
+// Ordered list of crystal systems (by space group number range)
+export const CRYSTAL_SYSTEMS = [
+    `triclinic`,
+    `monoclinic`,
+    `orthorhombic`,
+    `tetragonal`,
+    `trigonal`,
+    `hexagonal`,
+    `cubic`,
+];
+// Convert space group number to crystal system
+export function spacegroup_number_to_crystal_system(spacegroup) {
+    for (const [system, [min, max]] of Object.entries(CRYSTAL_SYSTEM_RANGES)) {
+        if (spacegroup >= min && spacegroup <= max) {
+            return system;
+        }
+    }
+    return null;
+}
+// Convert space group (number or symbol) to crystal system
+export function spacegroup_to_crystal_system(spacegroup) {
+    if (typeof spacegroup === `number`) {
+        return spacegroup_number_to_crystal_system(spacegroup);
+    }
+    // Try to parse as symbol
+    const number = SPACEGROUP_SYMBOL_TO_NUM[spacegroup];
+    if (number !== undefined) {
+        return spacegroup_number_to_crystal_system(number);
+    }
+    // Try to parse string as number
+    const parsed = parseInt(spacegroup, 10);
+    if (!isNaN(parsed)) {
+        return spacegroup_number_to_crystal_system(parsed);
+    }
+    return null;
+}
+// Normalize space group input to number
+export function normalize_spacegroup(spacegroup) {
+    if (typeof spacegroup === `number`) {
+        return spacegroup >= 1 && spacegroup <= 230 ? spacegroup : null;
+    }
+    return SPACEGROUP_SYMBOL_TO_NUM[spacegroup] ?? null;
+}
+export const SPACEGROUP_SYMBOL_TO_NUM = {
+    // Triclinic
+    'P1': 1,
+    'P-1': 2,
+    // Monoclinic
+    'P2': 3,
+    'P2_1': 4,
+    'C2': 5,
+    'Pm': 6,
+    'Pc': 7,
+    'Cm': 8,
+    'Cc': 9,
+    'P2/m': 10,
+    'P2_1/m': 11,
+    'C2/m': 12,
+    'P2/c': 13,
+    'P2_1/c': 14,
+    'C2/c': 15,
+    // Orthorhombic
+    'P222': 16,
+    'P222_1': 17,
+    'P2_12_12': 18,
+    'P2_12_12_1': 19,
+    'C222_1': 20,
+    'C222': 21,
+    'F222': 22,
+    'I222': 23,
+    'I2_12_12_1': 24,
+    'Pmm2': 25,
+    'Pmc2_1': 26,
+    'Pcc2': 27,
+    'Pma2': 28,
+    'Pca2_1': 29,
+    'Pnc2': 30,
+    'Pmn2_1': 31,
+    'Pba2': 32,
+    'Pna2_1': 33,
+    'Pnn2': 34,
+    'Cmm2': 35,
+    'Cmc2_1': 36,
+    'Ccc2': 37,
+    'Amm2': 38,
+    'Aem2': 39,
+    'Ama2': 40,
+    'Aea2': 41,
+    'Fmm2': 42,
+    'Fdd2': 43,
+    'Imm2': 44,
+    'Iba2': 45,
+    'Ima2': 46,
+    'Pmmm': 47,
+    'Pnnn': 48,
+    'Pccm': 49,
+    'Pban': 50,
+    'Pmma': 51,
+    'Pnna': 52,
+    'Pmna': 53,
+    'Pcca': 54,
+    'Pbam': 55,
+    'Pccn': 56,
+    'Pbcm': 57,
+    'Pnnm': 58,
+    'Pmmn': 59,
+    'Pbcn': 60,
+    'Pbca': 61,
+    'Pnma': 62,
+    'Cmcm': 63,
+    'Cmce': 64,
+    'Cmmm': 65,
+    'Cccm': 66,
+    'Cmme': 67,
+    'Ccce': 68,
+    'Fmmm': 69,
+    'Fddd': 70,
+    'Immm': 71,
+    'Ibam': 72,
+    'Ibca': 73,
+    'Imma': 74,
+    // Tetragonal
+    'P4': 75,
+    'P4_1': 76,
+    'P4_2': 77,
+    'P4_3': 78,
+    'I4': 79,
+    'I4_1': 80,
+    'P-4': 81,
+    'I-4': 82,
+    'P4/m': 83,
+    'P4_2/m': 84,
+    'P4/n': 85,
+    'P4_2/n': 86,
+    'I4/m': 87,
+    'I4_1/a': 88,
+    'P422': 89,
+    'P42_12': 90,
+    'P4_122': 91,
+    'P4_12_12': 92,
+    'P4_222': 93,
+    'P4_22_12': 94,
+    'P4_322': 95,
+    'P4_32_12': 96,
+    'I422': 97,
+    'I4_122': 98,
+    'P4mm': 99,
+    'P4bm': 100,
+    'P4_2cm': 101,
+    'P4_2nm': 102,
+    'P4cc': 103,
+    'P4nc': 104,
+    'P4_2mc': 105,
+    'P4_2bc': 106,
+    'I4mm': 107,
+    'I4cm': 108,
+    'I4_1md': 109,
+    'I4_1cd': 110,
+    'P-42m': 111,
+    'P-42c': 112,
+    'P-42_1m': 113,
+    'P-42_1c': 114,
+    'P-4m2': 115,
+    'P-4c2': 116,
+    'P-4b2': 117,
+    'P-4n2': 118,
+    'I-4m2': 119,
+    'I-4c2': 120,
+    'I-42m': 121,
+    'I-42d': 122,
+    'P4/mmm': 123,
+    'P4/mcc': 124,
+    'P4/nbm': 125,
+    'P4/nnc': 126,
+    'P4/mbm': 127,
+    'P4/mnc': 128,
+    'P4/nmm': 129,
+    'P4/ncc': 130,
+    'P4_2/mmc': 131,
+    'P4_2/mcm': 132,
+    'P4_2/nbc': 133,
+    'P4_2/nnm': 134,
+    'P4_2/mbc': 135,
+    'P4_2/mnm': 136,
+    'P4_2/nmc': 137,
+    'P4_2/ncm': 138,
+    'I4/mmm': 139,
+    'I4/mcm': 140,
+    'I4_1/amd': 141,
+    'I4_1/acd': 142,
+    'P3': 143,
+    'P3_1': 144,
+    'P3_2': 145,
+    'R3': 146,
+    'P-3': 147,
+    'R-3': 148,
+    // Trigonal
+    'P312': 149,
+    'P321': 150,
+    'P3_112': 151,
+    'P3_121': 152,
+    'P3_212': 153,
+    'P3_221': 154,
+    'R32': 155,
+    'P3m1': 156,
+    'P31m': 157,
+    'P3c1': 158,
+    'P31c': 159,
+    'R3m': 160,
+    'R3c': 161,
+    'P-31m': 162,
+    'P-31c': 163,
+    'P-3m1': 164,
+    'P-3c1': 165,
+    'R-3m': 166,
+    'R-3c': 167,
+    // Hexagonal
+    'P6': 168,
+    'P6_1': 169,
+    'P6_5': 170,
+    'P6_2': 171,
+    'P6_4': 172,
+    'P6_3': 173,
+    'P-6': 174,
+    'P6/m': 175,
+    'P6_3/m': 176,
+    'P622': 177,
+    'P6_122': 178,
+    'P6_522': 179,
+    'P6_222': 180,
+    'P6_422': 181,
+    'P6_322': 182,
+    'P6mm': 183,
+    'P6cc': 184,
+    'P6_3cm': 185,
+    'P6_3mc': 186,
+    'P-6m2': 187,
+    'P-6c2': 188,
+    'P-62m': 189,
+    'P-62c': 190,
+    'P6/mmm': 191,
+    'P6/mcc': 192,
+    'P6_3/mcm': 193,
+    'P6_3/mmc': 194,
+    // Cubic
+    'P23': 195,
+    'F23': 196,
+    'I23': 197,
+    'P2_13': 198,
+    'I2_13': 199,
+    'Pm-3': 200,
+    'Pn-3': 201,
+    'Fm-3': 202,
+    'Fd-3': 203,
+    'Im-3': 204,
+    'Pa-3': 205,
+    'Ia-3': 206,
+    'P432': 207,
+    'P4_232': 208,
+    'F432': 209,
+    'F4_132': 210,
+    'I432': 211,
+    'P4_332': 212,
+    'P4_132': 213,
+    'I4_132': 214,
+    'P-43m': 215,
+    'F-43m': 216,
+    'I-43m': 217,
+    'P-43n': 218,
+    'F-43c': 219,
+    'I-43d': 220,
+    'Pm-3m': 221,
+    'Pn-3n': 222,
+    'Pm-3n': 223,
+    'Pn-3m': 224,
+    'Fm-3m': 225,
+    'Fm-3c': 226,
+    'Fd-3m': 227,
+    'Fd-3c': 228,
+    'Im-3m': 229,
+    'Ia-3d': 230,
+    // Special cases
+    'P121': 3,
+    'P12_11': 4,
+    'C121': 5,
+    'P1m1': 6,
+    'P1c1': 7,
+    'C1m1': 8,
+    'C1c1': 9,
+    'P12/m1': 10,
+    'P12_1/m1': 11,
+    'C12/m1': 12,
+    'P12/c1': 13,
+    'P12_1/c1': 14,
+    'C12/c1': 15,
+    'P2/m2/m2/m': 47,
+    'P2/n2/n2/n': 48,
+    'P2/c2/c2/m': 49,
+    'P2/b2/a2/n': 50,
+    'P2_1/m2/m2/a': 51,
+    'P2/n2_1/n2/a': 52,
+    'P2/m2/n2_1/a': 53,
+    'P2_1/c2/c2/a': 54,
+    'P2_1/b2_1/a2/m': 55,
+    'P2_1/c2_1/c2/n': 56,
+    'P2/b2_1/c2_1/m': 57,
+    'P2_1/n2_1/n2/m': 58,
+    'P2_1/m2_1/m2/n': 59,
+    'P2_1/b2/c2_1/n': 60,
+    'P2_1/b2_1/c2_1/a': 61,
+    'P2_1/n2_1/m2_1/a': 62,
+    'C2/m2/c2_1/m': 63,
+    'C2/m2/c2_1/e': 64,
+    'C2/m2/m2/m': 65,
+    'C2/c2/c2/m': 66,
+    'C2/m2/m2/e': 67,
+    'C2/c2/c2/e': 68,
+    'F2/m2/m2/m': 69,
+    'F2/d2/d2/d': 70,
+    'I2/m2/m2/m': 71,
+    'I2/b2/a2/m': 72,
+    'I2/b2/c2/a': 73,
+    'I2/m2/m2/a': 74,
+    'P4/m2/m2/m': 123,
+    'P4/m2/c2/c': 124,
+    'P4/n2/b2/m': 125,
+    'P4/n2/n2/c': 126,
+    'P4/m2_1/bm': 127,
+    'P4/m2_1/nc': 128,
+    'P4/n2_1/mm': 129,
+    'P4/n2_1/cc': 130,
+    'P4_2/m2/m2/c': 131,
+    'P4_2/m2/c2/m': 132,
+    'P4_2/n2/b2/c': 133,
+    'P4_2/n2/n2/m': 134,
+    'P4_2/m2_1/b2/c': 135,
+    'P4_2/m2_1/n2/m': 136,
+    'P4_2/n2_1/m2/c': 137,
+    'P4_2/n2_1/c2/m': 138,
+    'I4/m2/m2/m': 139,
+    'I4/m2/c2/m': 140,
+    'I4_1/a2/m2/d': 141,
+    'I4_1/a2/c2/d': 142,
+    'P-312/m': 162,
+    'P-312/c': 163,
+    'P-32/m1': 164,
+    'P-32/c1': 165,
+    'R-32/m': 166,
+    'R-32/c': 167,
+    'P6/m2/m2/m': 191,
+    'P6/m2/c2/c': 192,
+    'P6_3/m2/c2/m': 193,
+    'P6_3/m2/m2/c': 194,
+    'P2/m-3': 200,
+    'P2/n-3': 201,
+    'F2/m-3': 202,
+    'F2/d-3': 203,
+    'I2/m-3': 204,
+    'P2_1/a-3': 205,
+    'I2_1/a-3': 206,
+    'P4/m-32/m': 221,
+    'P4/n-32/n': 222,
+    'P4_2/m-32/n': 223,
+    'P4_2/n-32/m': 224,
+    'F4/m-32/m': 225,
+    'F4/m-32/c': 226,
+    'F4_1/d-32/m': 227,
+    'F4_1/d-32/c': 228,
+    'I4/m-32/m': 229,
+    'I4_1/a-32/d': 230,
+};
+export const SPACEGROUP_NUM_TO_SYMBOL = Object.entries(SPACEGROUP_SYMBOL_TO_NUM).reduce((acc, [symbol, num]) => {
+    if (!acc[num])
+        acc[num] = symbol;
+    return acc;
+}, {});

package/dist/theme/ThemeControl.svelte.d.ts

@@ -1,9 +1,9 @@
 import type { HTMLAttributes } from 'svelte/elements';
 import type { ThemeMode } from './index';
-interface Props extends Omit<HTMLAttributes<HTMLSelectElement>, `onchange`> {
+type $$ComponentProps = Omit<HTMLAttributes<HTMLSelectElement>, `onchange`> & {
     theme_mode?: ThemeMode;
     onchange?: (mode: ThemeMode) => void;
-}
-declare const ThemeControl: import("svelte").Component<Props, {}, "theme_mode">;
+};
+declare const ThemeControl: import("svelte").Component<$$ComponentProps, {}, "theme_mode">;
 type ThemeControl = ReturnType<typeof ThemeControl>;
 export default ThemeControl;

package/dist/theme/themes.js

@@ -17,8 +17,8 @@ const page_bg_black = `#000000` // Pure black
 // Borders
 const border_light = `#d1d5db` // Gray border
 const border_dark = `#404040` // Dark gray border
-const border_white = `#f0f0f0` // Light border
-const border_black = `#202020` // Dark border
+const border_white = `#d1d5db` // Light border
+const border_black = `#404040` // Dark border
 
 // Accents
 const acc_light = `#4f46e5` // Indigo
@@ -246,20 +246,6 @@ const themes = {
   },
   'plot-legend-item-hover-bg-color': btn_bg(0.1, 0.1),
 
-  // Svelte MultiSelect
-  'sms-options-bg': {
-    light: `rgba(255, 255, 255, 0.95)`,
-    dark: `rgb(20, 18, 36)`,
-    white: `rgba(255, 255, 255, 0.98)`,
-    black: `rgba(15, 15, 15, 0.95)`,
-  },
-  'sms-active-color': {
-    light: acc_light,
-    dark: `cornflowerblue`,
-    white: acc_white,
-    black: acc_black,
-  },
-
   'github-corner-color': {
     light: page_bg_light,
     dark: page_bg_dark,