matterviz 0.3.4 → 0.3.6

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (852) hide show
  1. package/.vscode/launch.json +13 -0
  2. package/.vscodeignore +7 -0
  3. package/dist/assets/STLExporter-BpTH3YHE.js +8 -0
  4. package/dist/assets/browser-DdDecX_W.js +1 -0
  5. package/dist/assets/export-qgn-H9y6.js +2 -0
  6. package/dist/assets/main-DiKYzti2.css +1 -0
  7. package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
  8. package/dist/extension.js +31293 -0
  9. package/dist/src/lib/FilePicker.svelte +360 -0
  10. package/dist/src/lib/MillerIndexInput.svelte +66 -0
  11. package/dist/src/lib/api/mp.ts +26 -0
  12. package/dist/src/lib/api/optimade.ts +204 -0
  13. package/dist/src/lib/app.css +247 -0
  14. package/dist/src/lib/brillouin/BrillouinZone.svelte +549 -0
  15. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
  16. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
  17. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  18. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
  19. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
  20. package/dist/src/lib/brillouin/compute.ts +529 -0
  21. package/dist/src/lib/brillouin/index.ts +8 -0
  22. package/dist/src/lib/brillouin/types.ts +51 -0
  23. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
  24. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  25. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  26. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
  27. package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
  28. package/dist/src/lib/chempot-diagram/color.ts +42 -0
  29. package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
  30. package/dist/src/lib/chempot-diagram/index.ts +6 -0
  31. package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
  32. package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
  33. package/dist/src/lib/chempot-diagram/types.ts +130 -0
  34. package/dist/src/lib/colors/index.ts +249 -0
  35. package/dist/src/lib/composition/BarChart.svelte +297 -0
  36. package/dist/src/lib/composition/BubbleChart.svelte +218 -0
  37. package/dist/src/lib/composition/Composition.svelte +165 -0
  38. package/dist/src/lib/composition/Formula.svelte +268 -0
  39. package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
  40. package/dist/src/lib/composition/PieChart.svelte +323 -0
  41. package/dist/src/lib/composition/format.ts +155 -0
  42. package/dist/src/lib/composition/index.ts +37 -0
  43. package/dist/src/lib/composition/parse.ts +605 -0
  44. package/dist/src/lib/constants.ts +134 -0
  45. package/dist/src/lib/controls.ts +42 -0
  46. package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
  47. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
  48. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
  49. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
  50. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
  51. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
  52. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
  53. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
  54. package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
  55. package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
  56. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
  57. package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
  58. package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
  59. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
  60. package/dist/src/lib/convex-hull/helpers.ts +932 -0
  61. package/dist/src/lib/convex-hull/index.ts +202 -0
  62. package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
  63. package/dist/src/lib/convex-hull/types.ts +267 -0
  64. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
  65. package/dist/src/lib/coordination/calc-coordination.ts +93 -0
  66. package/dist/src/lib/coordination/index.ts +9 -0
  67. package/dist/src/lib/effects.svelte.ts +48 -0
  68. package/dist/src/lib/element/BohrAtom.svelte +147 -0
  69. package/dist/src/lib/element/ElementHeading.svelte +26 -0
  70. package/dist/src/lib/element/ElementPhoto.svelte +57 -0
  71. package/dist/src/lib/element/ElementStats.svelte +80 -0
  72. package/dist/src/lib/element/ElementTile.svelte +484 -0
  73. package/dist/src/lib/element/data.json.gz.d.ts +4 -0
  74. package/dist/src/lib/element/data.ts +14 -0
  75. package/dist/src/lib/element/index.ts +8 -0
  76. package/dist/src/lib/element/types.ts +62 -0
  77. package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
  78. package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
  79. package/dist/src/lib/feedback/index.ts +4 -0
  80. package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
  81. package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
  82. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
  83. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
  84. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  85. package/dist/src/lib/fermi-surface/compute.ts +728 -0
  86. package/dist/src/lib/fermi-surface/constants.ts +32 -0
  87. package/dist/src/lib/fermi-surface/export.ts +64 -0
  88. package/dist/src/lib/fermi-surface/index.ts +14 -0
  89. package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
  90. package/dist/src/lib/fermi-surface/parse.ts +574 -0
  91. package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
  92. package/dist/src/lib/fermi-surface/types.ts +159 -0
  93. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  94. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  95. package/dist/src/lib/heatmap-matrix/index.ts +167 -0
  96. package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
  97. package/dist/src/lib/icons.ts +650 -0
  98. package/dist/src/lib/index.ts +61 -0
  99. package/dist/src/lib/io/decompress.ts +92 -0
  100. package/dist/src/lib/io/export.ts +385 -0
  101. package/dist/src/lib/io/fetch.ts +46 -0
  102. package/dist/src/lib/io/file-drop.ts +51 -0
  103. package/dist/src/lib/io/index.ts +7 -0
  104. package/dist/src/lib/io/is-binary.ts +24 -0
  105. package/dist/src/lib/io/types.ts +8 -0
  106. package/dist/src/lib/io/url-drop.ts +141 -0
  107. package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
  108. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
  109. package/dist/src/lib/isosurface/index.ts +7 -0
  110. package/dist/src/lib/isosurface/parse.ts +656 -0
  111. package/dist/src/lib/isosurface/slice.ts +175 -0
  112. package/dist/src/lib/isosurface/types.ts +309 -0
  113. package/dist/src/lib/labels.ts +320 -0
  114. package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
  115. package/dist/src/lib/layout/InfoCard.svelte +120 -0
  116. package/dist/src/lib/layout/InfoTag.svelte +185 -0
  117. package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
  118. package/dist/src/lib/layout/SettingsSection.svelte +148 -0
  119. package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
  120. package/dist/src/lib/layout/fullscreen.ts +65 -0
  121. package/dist/src/lib/layout/index.ts +11 -0
  122. package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
  123. package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
  124. package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
  125. package/dist/src/lib/layout/json-tree/index.ts +3 -0
  126. package/dist/src/lib/layout/json-tree/types.ts +126 -0
  127. package/dist/src/lib/layout/json-tree/utils.ts +682 -0
  128. package/dist/src/lib/marching-cubes.ts +614 -0
  129. package/dist/src/lib/math.ts +1081 -0
  130. package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
  131. package/dist/src/lib/overlays/CopyButton.svelte +45 -0
  132. package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
  133. package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
  134. package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
  135. package/dist/src/lib/overlays/index.ts +3 -0
  136. package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
  137. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
  138. package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
  139. package/dist/src/lib/periodic-table/index.ts +12 -0
  140. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  141. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
  142. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  143. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  144. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  145. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
  146. package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
  147. package/dist/src/lib/phase-diagram/colors.ts +58 -0
  148. package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
  149. package/dist/src/lib/phase-diagram/index.ts +13 -0
  150. package/dist/src/lib/phase-diagram/parse.ts +348 -0
  151. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
  152. package/dist/src/lib/phase-diagram/types.ts +144 -0
  153. package/dist/src/lib/phase-diagram/utils.ts +775 -0
  154. package/dist/src/lib/plot/AxisLabel.svelte +51 -0
  155. package/dist/src/lib/plot/BarPlot.svelte +2113 -0
  156. package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
  157. package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
  158. package/dist/src/lib/plot/ColorBar.svelte +721 -0
  159. package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
  160. package/dist/src/lib/plot/ElementScatter.svelte +63 -0
  161. package/dist/src/lib/plot/FillArea.svelte +223 -0
  162. package/dist/src/lib/plot/Histogram.svelte +1558 -0
  163. package/dist/src/lib/plot/HistogramControls.svelte +212 -0
  164. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
  165. package/dist/src/lib/plot/Line.svelte +84 -0
  166. package/dist/src/lib/plot/PlotAxis.svelte +169 -0
  167. package/dist/src/lib/plot/PlotControls.svelte +537 -0
  168. package/dist/src/lib/plot/PlotLegend.svelte +569 -0
  169. package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
  170. package/dist/src/lib/plot/PortalSelect.svelte +253 -0
  171. package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
  172. package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
  173. package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
  174. package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
  175. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
  176. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
  177. package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
  178. package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
  179. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
  180. package/dist/src/lib/plot/Surface3D.svelte +197 -0
  181. package/dist/src/lib/plot/ZeroLines.svelte +97 -0
  182. package/dist/src/lib/plot/ZoomRect.svelte +23 -0
  183. package/dist/src/lib/plot/adaptive-density.ts +316 -0
  184. package/dist/src/lib/plot/auto-place.ts +184 -0
  185. package/dist/src/lib/plot/axis-utils.ts +122 -0
  186. package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
  187. package/dist/src/lib/plot/data-cleaning.ts +1069 -0
  188. package/dist/src/lib/plot/data-transform.ts +69 -0
  189. package/dist/src/lib/plot/defaults.ts +9 -0
  190. package/dist/src/lib/plot/fill-utils.ts +494 -0
  191. package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
  192. package/dist/src/lib/plot/index.ts +53 -0
  193. package/dist/src/lib/plot/interactions.ts +119 -0
  194. package/dist/src/lib/plot/layout.ts +425 -0
  195. package/dist/src/lib/plot/reference-line.ts +426 -0
  196. package/dist/src/lib/plot/scales.ts +654 -0
  197. package/dist/src/lib/plot/svg.ts +23 -0
  198. package/dist/src/lib/plot/types.ts +1144 -0
  199. package/dist/src/lib/plot/utils/label-placement.ts +541 -0
  200. package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
  201. package/dist/src/lib/plot/utils.ts +11 -0
  202. package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
  203. package/dist/src/lib/rdf/calc-rdf.ts +167 -0
  204. package/dist/src/lib/rdf/index.ts +27 -0
  205. package/dist/src/lib/sanitize.ts +126 -0
  206. package/dist/src/lib/settings.ts +1479 -0
  207. package/dist/src/lib/spectral/Bands.svelte +1040 -0
  208. package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
  209. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
  210. package/dist/src/lib/spectral/Dos.svelte +697 -0
  211. package/dist/src/lib/spectral/helpers.ts +1381 -0
  212. package/dist/src/lib/spectral/index.ts +8 -0
  213. package/dist/src/lib/spectral/types.ts +112 -0
  214. package/dist/src/lib/state.svelte.ts +64 -0
  215. package/dist/src/lib/structure/Arrow.svelte +72 -0
  216. package/dist/src/lib/structure/AtomLegend.svelte +815 -0
  217. package/dist/src/lib/structure/Bond.svelte +140 -0
  218. package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
  219. package/dist/src/lib/structure/CellSelect.svelte +349 -0
  220. package/dist/src/lib/structure/Cylinder.svelte +45 -0
  221. package/dist/src/lib/structure/Lattice.svelte +196 -0
  222. package/dist/src/lib/structure/Structure.svelte +2248 -0
  223. package/dist/src/lib/structure/StructureControls.svelte +1273 -0
  224. package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
  225. package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
  226. package/dist/src/lib/structure/StructureScene.svelte +2255 -0
  227. package/dist/src/lib/structure/atom-properties.ts +316 -0
  228. package/dist/src/lib/structure/bond-order-perception.ts +447 -0
  229. package/dist/src/lib/structure/bonding.ts +944 -0
  230. package/dist/src/lib/structure/export.ts +861 -0
  231. package/dist/src/lib/structure/index.ts +291 -0
  232. package/dist/src/lib/structure/label-placement.ts +130 -0
  233. package/dist/src/lib/structure/measure.ts +45 -0
  234. package/dist/src/lib/structure/parse.ts +1705 -0
  235. package/dist/src/lib/structure/partial-occupancy.ts +183 -0
  236. package/dist/src/lib/structure/pbc.ts +164 -0
  237. package/dist/src/lib/structure/supercell.ts +226 -0
  238. package/dist/src/lib/structure/validation.ts +11 -0
  239. package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
  240. package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
  241. package/dist/src/lib/symmetry/cell-transform.ts +118 -0
  242. package/dist/src/lib/symmetry/index.ts +348 -0
  243. package/dist/src/lib/symmetry/spacegroups.ts +404 -0
  244. package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
  245. package/dist/src/lib/table/ToggleMenu.svelte +385 -0
  246. package/dist/src/lib/table/index.ts +139 -0
  247. package/dist/src/lib/theme/ThemeControl.svelte +53 -0
  248. package/dist/src/lib/theme/index.ts +107 -0
  249. package/dist/src/lib/theme/themes.mjs +297 -0
  250. package/dist/src/lib/time.ts +71 -0
  251. package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
  252. package/dist/src/lib/tooltip/index.ts +2 -0
  253. package/dist/src/lib/tooltip/types.ts +13 -0
  254. package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
  255. package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
  256. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
  257. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
  258. package/dist/src/lib/trajectory/constants.ts +7 -0
  259. package/dist/src/lib/trajectory/extract.ts +196 -0
  260. package/dist/src/lib/trajectory/format-detect.ts +96 -0
  261. package/dist/src/lib/trajectory/frame-reader.ts +456 -0
  262. package/dist/src/lib/trajectory/helpers.ts +217 -0
  263. package/dist/src/lib/trajectory/index.ts +218 -0
  264. package/dist/src/lib/trajectory/parse/ase.ts +109 -0
  265. package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
  266. package/dist/src/lib/trajectory/parse/index.ts +411 -0
  267. package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
  268. package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
  269. package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
  270. package/dist/src/lib/trajectory/plotting.ts +599 -0
  271. package/dist/src/lib/trajectory/types.ts +13 -0
  272. package/dist/src/lib/utils.ts +56 -0
  273. package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
  274. package/dist/src/lib/xrd/broadening.ts +130 -0
  275. package/dist/src/lib/xrd/calc-xrd.ts +397 -0
  276. package/dist/src/lib/xrd/index.ts +38 -0
  277. package/dist/src/lib/xrd/parse.ts +858 -0
  278. package/dist/webview.js +29421 -0
  279. package/icon.png +0 -0
  280. package/license +1 -1
  281. package/matterviz-0.3.2.vsix +0 -0
  282. package/matterviz-0.3.4.vsix +0 -0
  283. package/matterviz-0.3.5.vsix +0 -0
  284. package/package.json +1461 -231
  285. package/readme.md +171 -98
  286. package/scripts/sync-config.ts +101 -0
  287. package/src/declarations.d.ts +2 -0
  288. package/src/extension.ts +972 -0
  289. package/src/node-io.ts +65 -0
  290. package/src/types.ts +17 -0
  291. package/src/webview/JsonBrowser.svelte +1079 -0
  292. package/src/webview/PlotPanel.svelte +346 -0
  293. package/src/webview/detect.ts +444 -0
  294. package/src/webview/main.ts +764 -0
  295. package/src/webview/plot-utils.ts +250 -0
  296. package/test-fixtures/all-viz-types.json.gz +0 -0
  297. package/test-fixtures/plot-demo-data.json.gz +0 -0
  298. package/tests/detect.test.ts +604 -0
  299. package/tests/extension.test.ts +2041 -0
  300. package/tests/node-io.test.ts +39 -0
  301. package/tests/plot-utils.test.ts +302 -0
  302. package/tests/vite-plugin-json-gz.test.ts +114 -0
  303. package/tests/vscode-mock.ts +18 -0
  304. package/tests/webview.test.ts +231 -0
  305. package/tsconfig.json +20 -0
  306. package/vite-plugin-json-gz.ts +29 -0
  307. package/vite.config.ts +34 -0
  308. package/vite.extension.config.ts +34 -0
  309. package/dist/EmptyState.svelte.d.ts +0 -9
  310. package/dist/FilePicker.svelte +0 -360
  311. package/dist/FilePicker.svelte.d.ts +0 -17
  312. package/dist/Icon.svelte.d.ts +0 -13
  313. package/dist/MillerIndexInput.svelte +0 -66
  314. package/dist/MillerIndexInput.svelte.d.ts +0 -7
  315. package/dist/api/mp.d.ts +0 -6
  316. package/dist/api/mp.js +0 -22
  317. package/dist/api/optimade.d.ts +0 -45
  318. package/dist/api/optimade.js +0 -135
  319. package/dist/app.css +0 -240
  320. package/dist/brillouin/BrillouinZone.svelte +0 -543
  321. package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
  322. package/dist/brillouin/BrillouinZoneControls.svelte +0 -144
  323. package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +0 -17
  324. package/dist/brillouin/BrillouinZoneExportPane.svelte +0 -148
  325. package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +0 -15
  326. package/dist/brillouin/BrillouinZoneInfoPane.svelte +0 -146
  327. package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +0 -13
  328. package/dist/brillouin/BrillouinZoneScene.svelte +0 -476
  329. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +0 -48
  330. package/dist/brillouin/BrillouinZoneTooltip.svelte +0 -92
  331. package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +0 -8
  332. package/dist/brillouin/compute.d.ts +0 -17
  333. package/dist/brillouin/compute.js +0 -422
  334. package/dist/brillouin/index.d.ts +0 -8
  335. package/dist/brillouin/index.js +0 -8
  336. package/dist/brillouin/types.d.ts +0 -48
  337. package/dist/brillouin/types.js +0 -1
  338. package/dist/chempot-diagram/ChemPotDiagram.svelte +0 -327
  339. package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +0 -13
  340. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +0 -847
  341. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +0 -16
  342. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +0 -3194
  343. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +0 -16
  344. package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +0 -7
  345. package/dist/chempot-diagram/async-compute.svelte.d.ts +0 -3
  346. package/dist/chempot-diagram/async-compute.svelte.js +0 -77
  347. package/dist/chempot-diagram/chempot-worker.d.ts +0 -1
  348. package/dist/chempot-diagram/chempot-worker.js +0 -11
  349. package/dist/chempot-diagram/color.d.ts +0 -10
  350. package/dist/chempot-diagram/color.js +0 -32
  351. package/dist/chempot-diagram/compute.d.ts +0 -48
  352. package/dist/chempot-diagram/compute.js +0 -812
  353. package/dist/chempot-diagram/index.d.ts +0 -6
  354. package/dist/chempot-diagram/index.js +0 -6
  355. package/dist/chempot-diagram/pointer.d.ts +0 -16
  356. package/dist/chempot-diagram/pointer.js +0 -40
  357. package/dist/chempot-diagram/temperature.d.ts +0 -15
  358. package/dist/chempot-diagram/temperature.js +0 -36
  359. package/dist/chempot-diagram/types.d.ts +0 -86
  360. package/dist/chempot-diagram/types.js +0 -28
  361. package/dist/colors/index.d.ts +0 -47
  362. package/dist/colors/index.js +0 -203
  363. package/dist/composition/BarChart.svelte +0 -297
  364. package/dist/composition/BarChart.svelte.d.ts +0 -39
  365. package/dist/composition/BubbleChart.svelte +0 -218
  366. package/dist/composition/BubbleChart.svelte.d.ts +0 -28
  367. package/dist/composition/Composition.svelte +0 -164
  368. package/dist/composition/Composition.svelte.d.ts +0 -15
  369. package/dist/composition/Formula.svelte +0 -265
  370. package/dist/composition/Formula.svelte.d.ts +0 -19
  371. package/dist/composition/FormulaFilter.svelte +0 -1259
  372. package/dist/composition/FormulaFilter.svelte.d.ts +0 -51
  373. package/dist/composition/PieChart.svelte +0 -323
  374. package/dist/composition/PieChart.svelte.d.ts +0 -37
  375. package/dist/composition/format.d.ts +0 -15
  376. package/dist/composition/format.js +0 -109
  377. package/dist/composition/index.d.ts +0 -20
  378. package/dist/composition/index.js +0 -14
  379. package/dist/composition/parse.d.ts +0 -55
  380. package/dist/composition/parse.js +0 -459
  381. package/dist/constants.d.ts +0 -29
  382. package/dist/constants.js +0 -105
  383. package/dist/controls.d.ts +0 -14
  384. package/dist/controls.js +0 -30
  385. package/dist/convex-hull/ConvexHull.svelte +0 -157
  386. package/dist/convex-hull/ConvexHull.svelte.d.ts +0 -13
  387. package/dist/convex-hull/ConvexHull2D.svelte +0 -813
  388. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +0 -11
  389. package/dist/convex-hull/ConvexHull3D.svelte +0 -1788
  390. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +0 -8
  391. package/dist/convex-hull/ConvexHull4D.svelte +0 -1374
  392. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +0 -8
  393. package/dist/convex-hull/ConvexHullControls.svelte +0 -546
  394. package/dist/convex-hull/ConvexHullControls.svelte.d.ts +0 -48
  395. package/dist/convex-hull/ConvexHullInfoPane.svelte +0 -115
  396. package/dist/convex-hull/ConvexHullInfoPane.svelte.d.ts +0 -18
  397. package/dist/convex-hull/ConvexHullStats.svelte +0 -905
  398. package/dist/convex-hull/ConvexHullStats.svelte.d.ts +0 -15
  399. package/dist/convex-hull/ConvexHullTooltip.svelte +0 -131
  400. package/dist/convex-hull/ConvexHullTooltip.svelte.d.ts +0 -33
  401. package/dist/convex-hull/GasPressureControls.svelte +0 -247
  402. package/dist/convex-hull/GasPressureControls.svelte.d.ts +0 -11
  403. package/dist/convex-hull/StructurePopup.svelte +0 -116
  404. package/dist/convex-hull/StructurePopup.svelte.d.ts +0 -18
  405. package/dist/convex-hull/TemperatureSlider.svelte +0 -137
  406. package/dist/convex-hull/TemperatureSlider.svelte.d.ts +0 -8
  407. package/dist/convex-hull/barycentric-coords.d.ts +0 -18
  408. package/dist/convex-hull/barycentric-coords.js +0 -182
  409. package/dist/convex-hull/demo-temperature.d.ts +0 -6
  410. package/dist/convex-hull/demo-temperature.js +0 -40
  411. package/dist/convex-hull/gas-thermodynamics.d.ts +0 -16
  412. package/dist/convex-hull/gas-thermodynamics.js +0 -316
  413. package/dist/convex-hull/helpers.d.ts +0 -103
  414. package/dist/convex-hull/helpers.js +0 -671
  415. package/dist/convex-hull/index.d.ts +0 -118
  416. package/dist/convex-hull/index.js +0 -57
  417. package/dist/convex-hull/thermodynamics.d.ts +0 -66
  418. package/dist/convex-hull/thermodynamics.js +0 -1752
  419. package/dist/convex-hull/types.d.ts +0 -162
  420. package/dist/convex-hull/types.js +0 -36
  421. package/dist/coordination/CoordinationBarPlot.svelte +0 -311
  422. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +0 -30
  423. package/dist/coordination/calc-coordination.d.ts +0 -15
  424. package/dist/coordination/calc-coordination.js +0 -63
  425. package/dist/coordination/index.d.ts +0 -8
  426. package/dist/coordination/index.js +0 -7
  427. package/dist/element/BohrAtom.svelte +0 -149
  428. package/dist/element/BohrAtom.svelte.d.ts +0 -20
  429. package/dist/element/ElementHeading.svelte +0 -26
  430. package/dist/element/ElementHeading.svelte.d.ts +0 -8
  431. package/dist/element/ElementPhoto.svelte +0 -57
  432. package/dist/element/ElementPhoto.svelte.d.ts +0 -9
  433. package/dist/element/ElementStats.svelte +0 -80
  434. package/dist/element/ElementStats.svelte.d.ts +0 -8
  435. package/dist/element/ElementTile.svelte +0 -484
  436. package/dist/element/ElementTile.svelte.d.ts +0 -29
  437. package/dist/element/Nucleus.svelte.d.ts +0 -17
  438. package/dist/element/data.d.ts +0 -3
  439. package/dist/element/data.js +0 -2
  440. package/dist/element/data.json.gz.d.ts +0 -2
  441. package/dist/element/index.d.ts +0 -8
  442. package/dist/element/index.js +0 -8
  443. package/dist/element/types.d.ts +0 -57
  444. package/dist/element/types.js +0 -1
  445. package/dist/feedback/ClickFeedback.svelte +0 -58
  446. package/dist/feedback/ClickFeedback.svelte.d.ts +0 -12
  447. package/dist/feedback/DragOverlay.svelte +0 -42
  448. package/dist/feedback/DragOverlay.svelte.d.ts +0 -7
  449. package/dist/feedback/Spinner.svelte.d.ts +0 -7
  450. package/dist/feedback/StatusMessage.svelte.d.ts +0 -9
  451. package/dist/feedback/index.d.ts +0 -4
  452. package/dist/feedback/index.js +0 -4
  453. package/dist/fermi-surface/FermiSlice.svelte +0 -189
  454. package/dist/fermi-surface/FermiSlice.svelte.d.ts +0 -24
  455. package/dist/fermi-surface/FermiSurface.svelte +0 -597
  456. package/dist/fermi-surface/FermiSurface.svelte.d.ts +0 -83
  457. package/dist/fermi-surface/FermiSurfaceControls.svelte +0 -452
  458. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +0 -35
  459. package/dist/fermi-surface/FermiSurfaceScene.svelte +0 -792
  460. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +0 -50
  461. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +0 -111
  462. package/dist/fermi-surface/FermiSurfaceTooltip.svelte.d.ts +0 -8
  463. package/dist/fermi-surface/compute.d.ts +0 -5
  464. package/dist/fermi-surface/compute.js +0 -538
  465. package/dist/fermi-surface/constants.d.ts +0 -9
  466. package/dist/fermi-surface/constants.js +0 -27
  467. package/dist/fermi-surface/export.d.ts +0 -5
  468. package/dist/fermi-surface/export.js +0 -63
  469. package/dist/fermi-surface/index.d.ts +0 -12
  470. package/dist/fermi-surface/index.js +0 -13
  471. package/dist/fermi-surface/marching-cubes.d.ts +0 -2
  472. package/dist/fermi-surface/marching-cubes.js +0 -2
  473. package/dist/fermi-surface/parse.d.ts +0 -2
  474. package/dist/fermi-surface/parse.js +0 -495
  475. package/dist/fermi-surface/symmetry.d.ts +0 -3
  476. package/dist/fermi-surface/symmetry.js +0 -46
  477. package/dist/fermi-surface/types.d.ts +0 -113
  478. package/dist/fermi-surface/types.js +0 -4
  479. package/dist/heatmap-matrix/HeatmapMatrix.svelte +0 -1527
  480. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +0 -110
  481. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +0 -225
  482. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +0 -30
  483. package/dist/heatmap-matrix/index.d.ts +0 -53
  484. package/dist/heatmap-matrix/index.js +0 -100
  485. package/dist/heatmap-matrix/shared.d.ts +0 -2
  486. package/dist/heatmap-matrix/shared.js +0 -4
  487. package/dist/icons.d.ts +0 -569
  488. package/dist/icons.js +0 -648
  489. package/dist/index.d.ts +0 -39
  490. package/dist/index.js +0 -39
  491. package/dist/io/decompress.d.ts +0 -10
  492. package/dist/io/decompress.js +0 -69
  493. package/dist/io/export.d.ts +0 -16
  494. package/dist/io/export.js +0 -312
  495. package/dist/io/fetch.d.ts +0 -5
  496. package/dist/io/fetch.js +0 -39
  497. package/dist/io/file-drop.d.ts +0 -7
  498. package/dist/io/file-drop.js +0 -43
  499. package/dist/io/index.d.ts +0 -7
  500. package/dist/io/index.js +0 -7
  501. package/dist/io/is-binary.d.ts +0 -1
  502. package/dist/io/is-binary.js +0 -5
  503. package/dist/io/types.d.ts +0 -8
  504. package/dist/io/types.js +0 -1
  505. package/dist/io/url-drop.d.ts +0 -2
  506. package/dist/io/url-drop.js +0 -117
  507. package/dist/isosurface/Isosurface.svelte +0 -285
  508. package/dist/isosurface/Isosurface.svelte.d.ts +0 -8
  509. package/dist/isosurface/IsosurfaceControls.svelte +0 -291
  510. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +0 -9
  511. package/dist/isosurface/index.d.ts +0 -5
  512. package/dist/isosurface/index.js +0 -6
  513. package/dist/isosurface/parse.d.ts +0 -6
  514. package/dist/isosurface/parse.js +0 -553
  515. package/dist/isosurface/slice.d.ts +0 -11
  516. package/dist/isosurface/slice.js +0 -140
  517. package/dist/isosurface/types.d.ts +0 -56
  518. package/dist/isosurface/types.js +0 -227
  519. package/dist/labels.d.ts +0 -53
  520. package/dist/labels.js +0 -274
  521. package/dist/layout/FullscreenToggle.svelte +0 -50
  522. package/dist/layout/FullscreenToggle.svelte.d.ts +0 -7
  523. package/dist/layout/InfoCard.svelte +0 -120
  524. package/dist/layout/InfoCard.svelte.d.ts +0 -21
  525. package/dist/layout/InfoTag.svelte +0 -183
  526. package/dist/layout/InfoTag.svelte.d.ts +0 -19
  527. package/dist/layout/PropertyFilter.svelte +0 -244
  528. package/dist/layout/PropertyFilter.svelte.d.ts +0 -24
  529. package/dist/layout/SettingsSection.svelte +0 -148
  530. package/dist/layout/SettingsSection.svelte.d.ts +0 -17
  531. package/dist/layout/SubpageGrid.svelte +0 -82
  532. package/dist/layout/SubpageGrid.svelte.d.ts +0 -14
  533. package/dist/layout/fullscreen.d.ts +0 -9
  534. package/dist/layout/fullscreen.js +0 -53
  535. package/dist/layout/index.d.ts +0 -10
  536. package/dist/layout/index.js +0 -8
  537. package/dist/layout/json-tree/JsonNode.svelte +0 -547
  538. package/dist/layout/json-tree/JsonNode.svelte.d.ts +0 -11
  539. package/dist/layout/json-tree/JsonTree.svelte +0 -1222
  540. package/dist/layout/json-tree/JsonTree.svelte.d.ts +0 -6
  541. package/dist/layout/json-tree/JsonValue.svelte +0 -334
  542. package/dist/layout/json-tree/JsonValue.svelte.d.ts +0 -9
  543. package/dist/layout/json-tree/index.d.ts +0 -3
  544. package/dist/layout/json-tree/index.js +0 -3
  545. package/dist/layout/json-tree/types.d.ts +0 -73
  546. package/dist/layout/json-tree/types.js +0 -3
  547. package/dist/layout/json-tree/utils.d.ts +0 -29
  548. package/dist/layout/json-tree/utils.js +0 -648
  549. package/dist/marching-cubes.d.ts +0 -14
  550. package/dist/marching-cubes.js +0 -542
  551. package/dist/math.d.ts +0 -91
  552. package/dist/math.js +0 -896
  553. package/dist/overlays/ContextMenu.svelte +0 -162
  554. package/dist/overlays/ContextMenu.svelte.d.ts +0 -25
  555. package/dist/overlays/DraggablePane.svelte +0 -564
  556. package/dist/overlays/DraggablePane.svelte.d.ts +0 -36
  557. package/dist/overlays/index.d.ts +0 -2
  558. package/dist/overlays/index.js +0 -2
  559. package/dist/periodic-table/PeriodicTable.svelte +0 -469
  560. package/dist/periodic-table/PeriodicTable.svelte.d.ts +0 -55
  561. package/dist/periodic-table/PeriodicTableControls.svelte +0 -557
  562. package/dist/periodic-table/PeriodicTableControls.svelte.d.ts +0 -24
  563. package/dist/periodic-table/PropertySelect.svelte +0 -37
  564. package/dist/periodic-table/PropertySelect.svelte.d.ts +0 -13
  565. package/dist/periodic-table/TableInset.svelte.d.ts +0 -9
  566. package/dist/periodic-table/index.d.ts +0 -10
  567. package/dist/periodic-table/index.js +0 -4
  568. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +0 -1086
  569. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +0 -44
  570. package/dist/phase-diagram/PhaseDiagramControls.svelte +0 -451
  571. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +0 -30
  572. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +0 -126
  573. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +0 -15
  574. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +0 -192
  575. package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +0 -19
  576. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +0 -392
  577. package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +0 -16
  578. package/dist/phase-diagram/TdbInfoPanel.svelte +0 -203
  579. package/dist/phase-diagram/TdbInfoPanel.svelte.d.ts +0 -12
  580. package/dist/phase-diagram/build-diagram.d.ts +0 -11
  581. package/dist/phase-diagram/build-diagram.js +0 -167
  582. package/dist/phase-diagram/colors.d.ts +0 -35
  583. package/dist/phase-diagram/colors.js +0 -51
  584. package/dist/phase-diagram/diagram-input.d.ts +0 -33
  585. package/dist/phase-diagram/diagram-input.js +0 -3
  586. package/dist/phase-diagram/index.d.ts +0 -13
  587. package/dist/phase-diagram/index.js +0 -13
  588. package/dist/phase-diagram/parse.d.ts +0 -55
  589. package/dist/phase-diagram/parse.js +0 -276
  590. package/dist/phase-diagram/svg-to-diagram.d.ts +0 -2
  591. package/dist/phase-diagram/svg-to-diagram.js +0 -869
  592. package/dist/phase-diagram/types.d.ts +0 -99
  593. package/dist/phase-diagram/types.js +0 -1
  594. package/dist/phase-diagram/utils.d.ts +0 -118
  595. package/dist/phase-diagram/utils.js +0 -606
  596. package/dist/plot/AxisLabel.svelte +0 -51
  597. package/dist/plot/AxisLabel.svelte.d.ts +0 -16
  598. package/dist/plot/BarPlot.svelte +0 -2256
  599. package/dist/plot/BarPlot.svelte.d.ts +0 -82
  600. package/dist/plot/BarPlotControls.svelte +0 -66
  601. package/dist/plot/BarPlotControls.svelte.d.ts +0 -18
  602. package/dist/plot/ColorBar.svelte +0 -719
  603. package/dist/plot/ColorBar.svelte.d.ts +0 -31
  604. package/dist/plot/ColorScaleSelect.svelte +0 -54
  605. package/dist/plot/ColorScaleSelect.svelte.d.ts +0 -15
  606. package/dist/plot/ElementScatter.svelte +0 -63
  607. package/dist/plot/ElementScatter.svelte.d.ts +0 -14
  608. package/dist/plot/FillArea.svelte +0 -226
  609. package/dist/plot/FillArea.svelte.d.ts +0 -20
  610. package/dist/plot/Histogram.svelte +0 -1654
  611. package/dist/plot/Histogram.svelte.d.ts +0 -50
  612. package/dist/plot/HistogramControls.svelte +0 -212
  613. package/dist/plot/HistogramControls.svelte.d.ts +0 -22
  614. package/dist/plot/InteractiveAxisLabel.svelte +0 -94
  615. package/dist/plot/InteractiveAxisLabel.svelte.d.ts +0 -14
  616. package/dist/plot/Line.svelte +0 -85
  617. package/dist/plot/Line.svelte.d.ts +0 -15
  618. package/dist/plot/PlotControls.svelte +0 -537
  619. package/dist/plot/PlotControls.svelte.d.ts +0 -4
  620. package/dist/plot/PlotLegend.svelte +0 -498
  621. package/dist/plot/PlotLegend.svelte.d.ts +0 -25
  622. package/dist/plot/PlotTooltip.svelte +0 -67
  623. package/dist/plot/PlotTooltip.svelte.d.ts +0 -17
  624. package/dist/plot/PortalSelect.svelte +0 -253
  625. package/dist/plot/PortalSelect.svelte.d.ts +0 -16
  626. package/dist/plot/ReferenceLine.svelte.d.ts +0 -20
  627. package/dist/plot/ReferenceLine3D.svelte +0 -154
  628. package/dist/plot/ReferenceLine3D.svelte.d.ts +0 -14
  629. package/dist/plot/ReferencePlane.svelte +0 -178
  630. package/dist/plot/ReferencePlane.svelte.d.ts +0 -14
  631. package/dist/plot/ScatterPlot.svelte +0 -2831
  632. package/dist/plot/ScatterPlot.svelte.d.ts +0 -92
  633. package/dist/plot/ScatterPlot3D.svelte +0 -499
  634. package/dist/plot/ScatterPlot3D.svelte.d.ts +0 -94
  635. package/dist/plot/ScatterPlot3DControls.svelte +0 -437
  636. package/dist/plot/ScatterPlot3DControls.svelte.d.ts +0 -20
  637. package/dist/plot/ScatterPlot3DScene.svelte +0 -912
  638. package/dist/plot/ScatterPlot3DScene.svelte.d.ts +0 -74
  639. package/dist/plot/ScatterPlotControls.svelte +0 -307
  640. package/dist/plot/ScatterPlotControls.svelte.d.ts +0 -17
  641. package/dist/plot/ScatterPoint.svelte +0 -185
  642. package/dist/plot/ScatterPoint.svelte.d.ts +0 -19
  643. package/dist/plot/SpacegroupBarPlot.svelte +0 -292
  644. package/dist/plot/SpacegroupBarPlot.svelte.d.ts +0 -9
  645. package/dist/plot/Surface3D.svelte +0 -200
  646. package/dist/plot/Surface3D.svelte.d.ts +0 -13
  647. package/dist/plot/ZeroLines.svelte +0 -96
  648. package/dist/plot/ZeroLines.svelte.d.ts +0 -32
  649. package/dist/plot/ZoomRect.svelte +0 -23
  650. package/dist/plot/ZoomRect.svelte.d.ts +0 -8
  651. package/dist/plot/axis-utils.d.ts +0 -19
  652. package/dist/plot/axis-utils.js +0 -80
  653. package/dist/plot/data-cleaning.d.ts +0 -37
  654. package/dist/plot/data-cleaning.js +0 -855
  655. package/dist/plot/data-transform.d.ts +0 -16
  656. package/dist/plot/data-transform.js +0 -45
  657. package/dist/plot/defaults.d.ts +0 -19
  658. package/dist/plot/defaults.js +0 -9
  659. package/dist/plot/fill-utils.d.ts +0 -51
  660. package/dist/plot/fill-utils.js +0 -337
  661. package/dist/plot/hover-lock.svelte.d.ts +0 -14
  662. package/dist/plot/hover-lock.svelte.js +0 -46
  663. package/dist/plot/index.d.ts +0 -43
  664. package/dist/plot/index.js +0 -37
  665. package/dist/plot/interactions.d.ts +0 -12
  666. package/dist/plot/interactions.js +0 -100
  667. package/dist/plot/layout.d.ts +0 -60
  668. package/dist/plot/layout.js +0 -230
  669. package/dist/plot/reference-line.d.ts +0 -60
  670. package/dist/plot/reference-line.js +0 -316
  671. package/dist/plot/scales.d.ts +0 -48
  672. package/dist/plot/scales.js +0 -484
  673. package/dist/plot/svg.d.ts +0 -1
  674. package/dist/plot/svg.js +0 -11
  675. package/dist/plot/types.d.ts +0 -863
  676. package/dist/plot/types.js +0 -103
  677. package/dist/plot/utils/label-placement.d.ts +0 -47
  678. package/dist/plot/utils/label-placement.js +0 -256
  679. package/dist/plot/utils/series-visibility.d.ts +0 -9
  680. package/dist/plot/utils/series-visibility.js +0 -67
  681. package/dist/plot/utils.d.ts +0 -1
  682. package/dist/plot/utils.js +0 -14
  683. package/dist/rdf/RdfPlot.svelte +0 -247
  684. package/dist/rdf/RdfPlot.svelte.d.ts +0 -27
  685. package/dist/rdf/calc-rdf.d.ts +0 -4
  686. package/dist/rdf/calc-rdf.js +0 -111
  687. package/dist/rdf/index.d.ts +0 -23
  688. package/dist/rdf/index.js +0 -2
  689. package/dist/sanitize.d.ts +0 -4
  690. package/dist/sanitize.js +0 -107
  691. package/dist/settings.d.ts +0 -253
  692. package/dist/settings.js +0 -1123
  693. package/dist/spectral/Bands.svelte +0 -1040
  694. package/dist/spectral/Bands.svelte.d.ts +0 -40
  695. package/dist/spectral/BandsAndDos.svelte +0 -128
  696. package/dist/spectral/BandsAndDos.svelte.d.ts +0 -18
  697. package/dist/spectral/BrillouinBandsDos.svelte +0 -248
  698. package/dist/spectral/BrillouinBandsDos.svelte.d.ts +0 -20
  699. package/dist/spectral/Dos.svelte +0 -697
  700. package/dist/spectral/Dos.svelte.d.ts +0 -29
  701. package/dist/spectral/helpers.d.ts +0 -117
  702. package/dist/spectral/helpers.js +0 -1023
  703. package/dist/spectral/index.d.ts +0 -6
  704. package/dist/spectral/index.js +0 -7
  705. package/dist/spectral/types.d.ts +0 -84
  706. package/dist/spectral/types.js +0 -2
  707. package/dist/state.svelte.d.ts +0 -25
  708. package/dist/state.svelte.js +0 -45
  709. package/dist/structure/Arrow.svelte +0 -72
  710. package/dist/structure/Arrow.svelte.d.ts +0 -15
  711. package/dist/structure/AtomLegend.svelte +0 -798
  712. package/dist/structure/AtomLegend.svelte.d.ts +0 -34
  713. package/dist/structure/Bond.svelte +0 -140
  714. package/dist/structure/Bond.svelte.d.ts +0 -9
  715. package/dist/structure/CanvasTooltip.svelte +0 -33
  716. package/dist/structure/CanvasTooltip.svelte.d.ts +0 -12
  717. package/dist/structure/CellSelect.svelte +0 -351
  718. package/dist/structure/CellSelect.svelte.d.ts +0 -13
  719. package/dist/structure/Cylinder.svelte +0 -45
  720. package/dist/structure/Cylinder.svelte.d.ts +0 -10
  721. package/dist/structure/Lattice.svelte +0 -196
  722. package/dist/structure/Lattice.svelte.d.ts +0 -17
  723. package/dist/structure/Structure.svelte +0 -1857
  724. package/dist/structure/Structure.svelte.d.ts +0 -83
  725. package/dist/structure/StructureControls.svelte +0 -1184
  726. package/dist/structure/StructureControls.svelte.d.ts +0 -31
  727. package/dist/structure/StructureExportPane.svelte +0 -251
  728. package/dist/structure/StructureExportPane.svelte.d.ts +0 -17
  729. package/dist/structure/StructureInfoPane.svelte +0 -434
  730. package/dist/structure/StructureInfoPane.svelte.d.ts +0 -18
  731. package/dist/structure/StructureScene.svelte +0 -1574
  732. package/dist/structure/StructureScene.svelte.d.ts +0 -104
  733. package/dist/structure/atom-properties.d.ts +0 -37
  734. package/dist/structure/atom-properties.js +0 -198
  735. package/dist/structure/bonding.d.ts +0 -33
  736. package/dist/structure/bonding.js +0 -304
  737. package/dist/structure/export.d.ts +0 -20
  738. package/dist/structure/export.js +0 -725
  739. package/dist/structure/ferrox-wasm-types.d.ts +0 -46
  740. package/dist/structure/ferrox-wasm-types.js +0 -18
  741. package/dist/structure/ferrox-wasm.d.ts +0 -94
  742. package/dist/structure/ferrox-wasm.js +0 -249
  743. package/dist/structure/index.d.ts +0 -110
  744. package/dist/structure/index.js +0 -168
  745. package/dist/structure/measure.d.ts +0 -6
  746. package/dist/structure/measure.js +0 -29
  747. package/dist/structure/parse.d.ts +0 -65
  748. package/dist/structure/parse.js +0 -1374
  749. package/dist/structure/partial-occupancy.d.ts +0 -25
  750. package/dist/structure/partial-occupancy.js +0 -99
  751. package/dist/structure/pbc.d.ts +0 -9
  752. package/dist/structure/pbc.js +0 -123
  753. package/dist/structure/supercell.d.ts +0 -8
  754. package/dist/structure/supercell.js +0 -137
  755. package/dist/structure/validation.d.ts +0 -2
  756. package/dist/structure/validation.js +0 -10
  757. package/dist/symmetry/SymmetryStats.svelte +0 -226
  758. package/dist/symmetry/SymmetryStats.svelte.d.ts +0 -21
  759. package/dist/symmetry/WyckoffTable.svelte +0 -113
  760. package/dist/symmetry/WyckoffTable.svelte.d.ts +0 -11
  761. package/dist/symmetry/cell-transform.d.ts +0 -12
  762. package/dist/symmetry/cell-transform.js +0 -77
  763. package/dist/symmetry/index.d.ts +0 -43
  764. package/dist/symmetry/index.js +0 -229
  765. package/dist/symmetry/spacegroups.d.ts +0 -9
  766. package/dist/symmetry/spacegroups.js +0 -394
  767. package/dist/table/HeatmapTable.svelte +0 -1854
  768. package/dist/table/HeatmapTable.svelte.d.ts +0 -49
  769. package/dist/table/ToggleMenu.svelte +0 -376
  770. package/dist/table/ToggleMenu.svelte.d.ts +0 -11
  771. package/dist/table/index.d.ts +0 -74
  772. package/dist/table/index.js +0 -38
  773. package/dist/theme/ThemeControl.svelte +0 -53
  774. package/dist/theme/ThemeControl.svelte.d.ts +0 -9
  775. package/dist/theme/index.d.ts +0 -29
  776. package/dist/theme/index.js +0 -79
  777. package/dist/theme/themes.mjs +0 -285
  778. package/dist/time.d.ts +0 -4
  779. package/dist/time.js +0 -70
  780. package/dist/tooltip/TooltipContent.svelte +0 -58
  781. package/dist/tooltip/TooltipContent.svelte.d.ts +0 -31
  782. package/dist/tooltip/index.d.ts +0 -2
  783. package/dist/tooltip/index.js +0 -2
  784. package/dist/tooltip/types.d.ts +0 -8
  785. package/dist/tooltip/types.js +0 -1
  786. package/dist/trajectory/Trajectory.svelte +0 -1517
  787. package/dist/trajectory/Trajectory.svelte.d.ts +0 -77
  788. package/dist/trajectory/TrajectoryError.svelte +0 -128
  789. package/dist/trajectory/TrajectoryError.svelte.d.ts +0 -13
  790. package/dist/trajectory/TrajectoryExportPane.svelte +0 -357
  791. package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +0 -17
  792. package/dist/trajectory/TrajectoryInfoPane.svelte +0 -387
  793. package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +0 -17
  794. package/dist/trajectory/constants.d.ts +0 -6
  795. package/dist/trajectory/constants.js +0 -7
  796. package/dist/trajectory/extract.d.ts +0 -5
  797. package/dist/trajectory/extract.js +0 -162
  798. package/dist/trajectory/format-detect.d.ts +0 -9
  799. package/dist/trajectory/format-detect.js +0 -76
  800. package/dist/trajectory/frame-reader.d.ts +0 -17
  801. package/dist/trajectory/frame-reader.js +0 -332
  802. package/dist/trajectory/helpers.d.ts +0 -14
  803. package/dist/trajectory/helpers.js +0 -172
  804. package/dist/trajectory/index.d.ts +0 -63
  805. package/dist/trajectory/index.js +0 -126
  806. package/dist/trajectory/parse/ase.d.ts +0 -2
  807. package/dist/trajectory/parse/ase.js +0 -77
  808. package/dist/trajectory/parse/hdf5.d.ts +0 -2
  809. package/dist/trajectory/parse/hdf5.js +0 -129
  810. package/dist/trajectory/parse/index.d.ts +0 -12
  811. package/dist/trajectory/parse/index.js +0 -299
  812. package/dist/trajectory/parse/lammps.d.ts +0 -5
  813. package/dist/trajectory/parse/lammps.js +0 -179
  814. package/dist/trajectory/parse/vasp.d.ts +0 -2
  815. package/dist/trajectory/parse/vasp.js +0 -68
  816. package/dist/trajectory/parse/xyz.d.ts +0 -2
  817. package/dist/trajectory/parse/xyz.js +0 -110
  818. package/dist/trajectory/plotting.d.ts +0 -28
  819. package/dist/trajectory/plotting.js +0 -423
  820. package/dist/trajectory/types.d.ts +0 -11
  821. package/dist/trajectory/types.js +0 -1
  822. package/dist/utils.d.ts +0 -5
  823. package/dist/utils.js +0 -36
  824. package/dist/xrd/XrdPlot.svelte +0 -615
  825. package/dist/xrd/XrdPlot.svelte.d.ts +0 -28
  826. package/dist/xrd/broadening.d.ts +0 -20
  827. package/dist/xrd/broadening.js +0 -97
  828. package/dist/xrd/calc-xrd.d.ts +0 -37
  829. package/dist/xrd/calc-xrd.js +0 -337
  830. package/dist/xrd/index.d.ts +0 -37
  831. package/dist/xrd/index.js +0 -4
  832. package/dist/xrd/parse.d.ts +0 -13
  833. package/dist/xrd/parse.js +0 -749
  834. /package/dist/{EmptyState.svelte → src/lib/EmptyState.svelte} +0 -0
  835. /package/dist/{Icon.svelte → src/lib/Icon.svelte} +0 -0
  836. /package/dist/{chempot-diagram → src/lib/chempot-diagram}/ChemPotScene3D.svelte +0 -0
  837. /package/dist/{colors → src/lib/colors}/alloy-colors.json +0 -0
  838. /package/dist/{colors → src/lib/colors}/dark-mode-colors.json +0 -0
  839. /package/dist/{colors → src/lib/colors}/jmol-colors.json +0 -0
  840. /package/dist/{colors → src/lib/colors}/muted-colors.json +0 -0
  841. /package/dist/{colors → src/lib/colors}/pastel-colors.json +0 -0
  842. /package/dist/{colors → src/lib/colors}/vesta-colors.json +0 -0
  843. /package/dist/{element → src/lib/element}/Nucleus.svelte +0 -0
  844. /package/dist/{element → src/lib/element}/data.json +0 -0
  845. /package/dist/{element → src/lib/element}/data.json.gz +0 -0
  846. /package/dist/{element → src/lib/element}/data.schema.json +0 -0
  847. /package/dist/{element-image-urls.json → src/lib/element-image-urls.json} +0 -0
  848. /package/dist/{feedback → src/lib/feedback}/Spinner.svelte +0 -0
  849. /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
  850. /package/dist/{periodic-table → src/lib/periodic-table}/TableInset.svelte +0 -0
  851. /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
  852. /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
@@ -1,46 +0,0 @@
1
- import type { Vec3 } from '../math';
2
- export type WasmResult<T> = {
3
- ok: T;
4
- } | {
5
- error: string;
6
- };
7
- export declare function is_ok<T>(result: WasmResult<T>): result is {
8
- ok: T;
9
- };
10
- export declare function is_error<T>(result: WasmResult<T>): result is {
11
- error: string;
12
- };
13
- export declare function unwrap<T>(result: WasmResult<T>): T;
14
- export declare function unwrap_or<T>(result: WasmResult<T>, default_value: T): T;
15
- export interface NeighborListResult {
16
- center_indices: number[];
17
- neighbor_indices: number[];
18
- image_offsets: Vec3[];
19
- distances: number[];
20
- }
21
- export interface MatcherOptions {
22
- latt_len_tol?: number;
23
- site_pos_tol?: number;
24
- angle_tol?: number;
25
- primitive_cell?: boolean;
26
- scale?: boolean;
27
- element_only?: boolean;
28
- }
29
- export type StructureFormat = `cif` | `poscar` | `json`;
30
- export type ReductionAlgorithm = `niggli` | `lll`;
31
- export interface HklInfo {
32
- hkl: Vec3;
33
- multiplicity: number;
34
- }
35
- export interface XrdPattern {
36
- two_theta: number[];
37
- intensities: number[];
38
- hkls: HklInfo[][];
39
- d_spacings: number[];
40
- }
41
- export interface XrdOptions {
42
- wavelength?: number;
43
- two_theta_range?: [number, number] | null;
44
- debye_waller_factors?: Record<string, number>;
45
- scaled?: boolean;
46
- }
@@ -1,18 +0,0 @@
1
- // Type guard to check if result is successful
2
- export function is_ok(result) {
3
- return `ok` in result;
4
- }
5
- // Type guard to check if result is an error
6
- export function is_error(result) {
7
- return `error` in result;
8
- }
9
- // Unwrap a successful result or throw an error
10
- export function unwrap(result) {
11
- if (is_ok(result))
12
- return result.ok;
13
- throw new Error(result.error);
14
- }
15
- // Unwrap with a default value on error
16
- export function unwrap_or(result, default_value) {
17
- return is_ok(result) ? result.ok : default_value;
18
- }
@@ -1,94 +0,0 @@
1
- import type { Vec3 } from '../math';
2
- import type { Crystal } from './';
3
- import type { MatcherOptions, NeighborListResult, ReductionAlgorithm, StructureFormat, WasmResult, XrdOptions, XrdPattern } from './ferrox-wasm-types';
4
- export * from './ferrox-wasm-types';
5
- interface WasmStructureMatcherClass {
6
- new (): WasmStructureMatcherInstance;
7
- }
8
- interface WasmStructureMatcherInstance {
9
- with_latt_len_tol(tol: number): WasmStructureMatcherInstance;
10
- with_site_pos_tol(tol: number): WasmStructureMatcherInstance;
11
- with_angle_tol(tol: number): WasmStructureMatcherInstance;
12
- with_primitive_cell(val: boolean): WasmStructureMatcherInstance;
13
- with_scale(val: boolean): WasmStructureMatcherInstance;
14
- with_element_comparator(val: boolean): WasmStructureMatcherInstance;
15
- fit(struct1: unknown, struct2: unknown): WasmResult<boolean>;
16
- fit_anonymous(struct1: unknown, struct2: unknown): WasmResult<boolean>;
17
- get_rms_dist(struct1: unknown, struct2: unknown): WasmResult<{
18
- rms: number;
19
- max_dist: number;
20
- } | null>;
21
- get_structure_distance(struct1: unknown, struct2: unknown): WasmResult<number>;
22
- deduplicate(structures: unknown[]): WasmResult<number[]>;
23
- find_matches(new_structures: unknown[], existing: unknown[]): WasmResult<(number | null)[]>;
24
- }
25
- interface FerroxWasmModule {
26
- WasmStructureMatcher: WasmStructureMatcherClass;
27
- parse_structure: (input: unknown) => WasmResult<Crystal>;
28
- parse_cif: (content: string) => WasmResult<Crystal>;
29
- parse_poscar: (content: string) => WasmResult<Crystal>;
30
- make_supercell_diag: (structure: unknown, nx: number, ny: number, nz: number) => WasmResult<Crystal>;
31
- make_supercell: (structure: unknown, matrix: number[][]) => WasmResult<Crystal>;
32
- get_reduced_structure: (structure: unknown, algo: string) => WasmResult<Crystal>;
33
- get_primitive: (structure: unknown, symprec: number) => WasmResult<Crystal>;
34
- get_spacegroup_number: (structure: unknown, symprec: number) => WasmResult<number>;
35
- structure_to_json: (structure: unknown) => WasmResult<string>;
36
- get_volume: (structure: unknown) => WasmResult<number>;
37
- get_total_mass: (structure: unknown) => WasmResult<number>;
38
- get_density: (structure: unknown) => WasmResult<number>;
39
- get_neighbor_list: (structure: unknown, r: number, numerical_tol: number, exclude_self: boolean) => WasmResult<NeighborListResult>;
40
- get_distance: (structure: unknown, i: number, j: number) => WasmResult<number>;
41
- get_distance_matrix: (structure: unknown) => WasmResult<number[][]>;
42
- get_sorted_structure: (structure: unknown, reverse: boolean) => WasmResult<Crystal>;
43
- get_sorted_by_electronegativity: (structure: unknown, reverse: boolean) => WasmResult<Crystal>;
44
- interpolate_structures: (start: unknown, end: unknown, n_images: number, interpolate_lattices: boolean, use_pbc: boolean) => WasmResult<Crystal[]>;
45
- copy_structure: (structure: unknown, sanitize: boolean) => WasmResult<Crystal>;
46
- wrap_to_unit_cell: (structure: unknown) => WasmResult<Crystal>;
47
- translate_sites: (structure: unknown, indices: number[], vector: number[], frac_coords: boolean) => WasmResult<Crystal>;
48
- perturb_structure: (structure: unknown, distance: number, min_distance?: number, seed?: number) => WasmResult<Crystal>;
49
- get_atomic_mass: (symbol: string) => WasmResult<number>;
50
- get_electronegativity: (symbol: string) => WasmResult<number>;
51
- compute_xrd: (structure: unknown, options?: XrdOptions) => WasmResult<XrdPattern>;
52
- get_atomic_scattering_params: () => string;
53
- }
54
- export declare function ensure_ferrox_wasm_ready(): Promise<FerroxWasmModule>;
55
- export declare function is_wasm_ready(): boolean;
56
- export declare function match_structures(struct1: Crystal, struct2: Crystal, options?: MatcherOptions): Promise<WasmResult<boolean>>;
57
- export declare function match_structures_anonymous(struct1: Crystal, struct2: Crystal, options?: MatcherOptions): Promise<WasmResult<boolean>>;
58
- export declare function get_structure_rms_dist(struct1: Crystal, struct2: Crystal, options?: MatcherOptions): Promise<WasmResult<{
59
- rms: number;
60
- max_dist: number;
61
- } | null>>;
62
- export declare function get_structure_distance(struct1: Crystal, struct2: Crystal, options?: MatcherOptions): Promise<WasmResult<number>>;
63
- export declare function find_matching_structure(query: Crystal, database: Crystal[], options?: MatcherOptions): Promise<WasmResult<number | null>>;
64
- export declare function deduplicate_structures(structures: Crystal[], options?: MatcherOptions): Promise<WasmResult<number[]>>;
65
- export declare function parse_structure_file(content: string, format: StructureFormat): Promise<WasmResult<Crystal>>;
66
- export declare function create_supercell(structure: Crystal, nx: number, ny: number, nz: number): Promise<WasmResult<Crystal>>;
67
- export declare function reduce_lattice(structure: Crystal, algo?: ReductionAlgorithm): Promise<WasmResult<Crystal>>;
68
- export declare function get_primitive_cell(structure: Crystal, symprec?: number): Promise<WasmResult<Crystal>>;
69
- export declare function get_spacegroup(structure: Crystal, symprec?: number): Promise<WasmResult<number>>;
70
- export declare function serialize_structure(structure: Crystal): Promise<WasmResult<string>>;
71
- export declare function get_volume(structure: Crystal): Promise<WasmResult<number>>;
72
- export declare function get_total_mass(structure: Crystal): Promise<WasmResult<number>>;
73
- export declare function get_density(structure: Crystal): Promise<WasmResult<number>>;
74
- export declare function get_neighbor_list(structure: Crystal, cutoff_radius: number, numerical_tol?: number, exclude_self?: boolean): Promise<WasmResult<NeighborListResult>>;
75
- export declare function get_distance(structure: Crystal, i: number, j: number): Promise<WasmResult<number>>;
76
- export declare function get_distance_matrix(structure: Crystal): Promise<WasmResult<number[][]>>;
77
- export declare function get_sorted_structure(structure: Crystal, reverse?: boolean): Promise<WasmResult<Crystal>>;
78
- export declare function get_sorted_by_electronegativity(structure: Crystal, reverse?: boolean): Promise<WasmResult<Crystal>>;
79
- export declare function interpolate_structures(start: Crystal, end: Crystal, n_images: number, options?: {
80
- interpolate_lattices?: boolean;
81
- use_pbc?: boolean;
82
- }): Promise<WasmResult<Crystal[]>>;
83
- export declare function copy_structure(structure: Crystal, sanitize?: boolean): Promise<WasmResult<Crystal>>;
84
- export declare function wrap_to_unit_cell(structure: Crystal): Promise<WasmResult<Crystal>>;
85
- export declare function create_supercell_matrix(structure: Crystal, matrix: [Vec3, Vec3, Vec3]): Promise<WasmResult<Crystal>>;
86
- export declare function translate_sites(structure: Crystal, indices: number[], vector: Vec3, frac_coords?: boolean): Promise<WasmResult<Crystal>>;
87
- export declare function perturb_structure(structure: Crystal, distance: number, options?: {
88
- min_distance?: number;
89
- seed?: number;
90
- }): Promise<WasmResult<Crystal>>;
91
- export declare function get_atomic_mass(symbol: string): Promise<WasmResult<number>>;
92
- export declare function get_electronegativity(symbol: string): Promise<WasmResult<number>>;
93
- export declare function compute_xrd_wasm(structure: Crystal, options?: XrdOptions): Promise<WasmResult<XrdPattern>>;
94
- export declare function get_atomic_scattering_params_wasm(): Promise<string>;
@@ -1,249 +0,0 @@
1
- // TypeScript wrapper for matterviz-wasm WASM bindings
2
- //
3
- // Provides lazy initialization, typed wrappers, and result handling utilities
4
- // for the matterviz WASM module (structure matching, analysis, etc).
5
- import { is_ok } from './ferrox-wasm-types';
6
- // Re-export all types and utilities (no WASM side effects)
7
- export * from './ferrox-wasm-types';
8
- // Lazy Initialization
9
- let wasm_module = null;
10
- let init_promise = null;
11
- // Ensure the WASM module is loaded and initialized.
12
- // Memoizes the init promise to prevent concurrent callers from racing and
13
- // triggering duplicate WASM initialization.
14
- export function ensure_ferrox_wasm_ready() {
15
- // WASM only works in browser
16
- if (typeof window === `undefined`) {
17
- return Promise.reject(new Error(`ferrox-wasm can only be used in the browser`));
18
- }
19
- // Fast path: already initialized
20
- if (wasm_module)
21
- return Promise.resolve(wasm_module);
22
- // Memoize the init promise to prevent race conditions where concurrent
23
- // callers both start initialization before the first one completes
24
- if (!init_promise) {
25
- init_promise = (async () => {
26
- try {
27
- // Dynamic import to avoid loading WASM until needed
28
- const { default: init } = (await import(`matterviz-wasm`));
29
- // Initialize WASM module (the package handles WASM loading internally)
30
- wasm_module = await init();
31
- return wasm_module;
32
- }
33
- catch (err) {
34
- // Clear the promise on failure so retry is possible
35
- init_promise = null;
36
- throw new Error(`Failed to load matterviz-wasm. Install with: npm add matterviz-wasm. Original error: ${err}`, { cause: err });
37
- }
38
- })();
39
- }
40
- return init_promise;
41
- }
42
- // Check if the module is already initialized
43
- export function is_wasm_ready() {
44
- return wasm_module !== null;
45
- }
46
- // Typed Wrapper Functions
47
- // Create a configured matcher instance with builder pattern
48
- function create_matcher(mod, opts) {
49
- let matcher = new mod.WasmStructureMatcher();
50
- if (!opts)
51
- return matcher;
52
- if (opts.latt_len_tol !== undefined) {
53
- matcher = matcher.with_latt_len_tol(opts.latt_len_tol);
54
- }
55
- if (opts.site_pos_tol !== undefined) {
56
- matcher = matcher.with_site_pos_tol(opts.site_pos_tol);
57
- }
58
- if (opts.angle_tol !== undefined)
59
- matcher = matcher.with_angle_tol(opts.angle_tol);
60
- if (opts.primitive_cell !== undefined) {
61
- matcher = matcher.with_primitive_cell(opts.primitive_cell);
62
- }
63
- if (opts.scale !== undefined)
64
- matcher = matcher.with_scale(opts.scale);
65
- if (opts.element_only !== undefined) {
66
- matcher = matcher.with_element_comparator(opts.element_only);
67
- }
68
- return matcher;
69
- }
70
- // Check if two structures are equivalent
71
- export async function match_structures(struct1, struct2, options) {
72
- const mod = await ensure_ferrox_wasm_ready();
73
- const matcher = create_matcher(mod, options);
74
- return matcher.fit(struct1, struct2);
75
- }
76
- // Check if two structures match under any species permutation
77
- export async function match_structures_anonymous(struct1, struct2, options) {
78
- const mod = await ensure_ferrox_wasm_ready();
79
- const matcher = create_matcher(mod, options);
80
- return matcher.fit_anonymous(struct1, struct2);
81
- }
82
- // Get RMS distance between two structures
83
- export async function get_structure_rms_dist(struct1, struct2, options) {
84
- const mod = await ensure_ferrox_wasm_ready();
85
- const matcher = create_matcher(mod, options);
86
- return matcher.get_rms_dist(struct1, struct2);
87
- }
88
- // Get universal structure distance (always returns a value, never null)
89
- // Use this for consistent ranking - returns Infinity for incompatible structures
90
- export async function get_structure_distance(struct1, struct2, options) {
91
- const mod = await ensure_ferrox_wasm_ready();
92
- const matcher = create_matcher(mod, options);
93
- return matcher.get_structure_distance(struct1, struct2);
94
- }
95
- // Find a matching structure from a database
96
- export async function find_matching_structure(query, database, options) {
97
- const mod = await ensure_ferrox_wasm_ready();
98
- const matcher = create_matcher(mod, options);
99
- const results = matcher.find_matches([query], database);
100
- if (is_ok(results)) {
101
- return { ok: results.ok[0] ?? null };
102
- }
103
- return results;
104
- }
105
- // Deduplicate a set of structures
106
- export async function deduplicate_structures(structures, options) {
107
- const mod = await ensure_ferrox_wasm_ready();
108
- const matcher = create_matcher(mod, options);
109
- return matcher.deduplicate(structures);
110
- }
111
- // Parse structure from file content
112
- export async function parse_structure_file(content, format) {
113
- const mod = await ensure_ferrox_wasm_ready();
114
- switch (format) {
115
- case `cif`:
116
- return mod.parse_cif(content);
117
- case `poscar`:
118
- return mod.parse_poscar(content);
119
- case `json`: {
120
- let parsed;
121
- try {
122
- parsed = JSON.parse(content);
123
- }
124
- catch (exc) {
125
- const msg = exc instanceof Error ? exc.message : String(exc);
126
- return { error: `Invalid JSON: ${msg}` };
127
- }
128
- return mod.parse_structure(parsed);
129
- }
130
- default:
131
- return { error: `Unknown structure format: ${format}` };
132
- }
133
- }
134
- // Create a supercell with diagonal scaling matrix
135
- export async function create_supercell(structure, nx, ny, nz) {
136
- const mod = await ensure_ferrox_wasm_ready();
137
- return mod.make_supercell_diag(structure, nx, ny, nz);
138
- }
139
- // Reduce lattice using Niggli or LLL algorithm
140
- export async function reduce_lattice(structure, algo = `niggli`) {
141
- const mod = await ensure_ferrox_wasm_ready();
142
- return mod.get_reduced_structure(structure, algo);
143
- }
144
- // Get the primitive cell of a structure
145
- export async function get_primitive_cell(structure, symprec = 1e-4) {
146
- const mod = await ensure_ferrox_wasm_ready();
147
- return mod.get_primitive(structure, symprec);
148
- }
149
- // Get the spacegroup number of a structure
150
- export async function get_spacegroup(structure, symprec = 1e-4) {
151
- const mod = await ensure_ferrox_wasm_ready();
152
- return mod.get_spacegroup_number(structure, symprec);
153
- }
154
- // Serialize structure to pymatgen-compatible JSON string
155
- export async function serialize_structure(structure) {
156
- const mod = await ensure_ferrox_wasm_ready();
157
- return mod.structure_to_json(structure);
158
- }
159
- // Physical Properties
160
- export async function get_volume(structure) {
161
- const mod = await ensure_ferrox_wasm_ready();
162
- return mod.get_volume(structure);
163
- }
164
- // Get total mass in atomic mass units (u)
165
- export async function get_total_mass(structure) {
166
- const mod = await ensure_ferrox_wasm_ready();
167
- return mod.get_total_mass(structure);
168
- }
169
- // Get density in g/cm^3
170
- export async function get_density(structure) {
171
- const mod = await ensure_ferrox_wasm_ready();
172
- return mod.get_density(structure);
173
- }
174
- // Neighbor Finding
175
- export async function get_neighbor_list(structure, cutoff_radius, numerical_tol = 1e-8, exclude_self = true) {
176
- const mod = await ensure_ferrox_wasm_ready();
177
- return mod.get_neighbor_list(structure, cutoff_radius, numerical_tol, exclude_self);
178
- }
179
- // Get minimum image distance between two sites
180
- export async function get_distance(structure, i, j) {
181
- const mod = await ensure_ferrox_wasm_ready();
182
- return mod.get_distance(structure, i, j);
183
- }
184
- // Get full NxN distance matrix
185
- export async function get_distance_matrix(structure) {
186
- const mod = await ensure_ferrox_wasm_ready();
187
- return mod.get_distance_matrix(structure);
188
- }
189
- // Sorting
190
- export async function get_sorted_structure(structure, reverse = false) {
191
- const mod = await ensure_ferrox_wasm_ready();
192
- return mod.get_sorted_structure(structure, reverse);
193
- }
194
- // Get structure sorted by electronegativity
195
- export async function get_sorted_by_electronegativity(structure, reverse = false) {
196
- const mod = await ensure_ferrox_wasm_ready();
197
- return mod.get_sorted_by_electronegativity(structure, reverse);
198
- }
199
- // Interpolation
200
- export async function interpolate_structures(start, end, n_images, options) {
201
- const mod = await ensure_ferrox_wasm_ready();
202
- return mod.interpolate_structures(start, end, n_images, options?.interpolate_lattices ?? false, options?.use_pbc ?? true);
203
- }
204
- // Copy and Wrap
205
- export async function copy_structure(structure, sanitize = false) {
206
- const mod = await ensure_ferrox_wasm_ready();
207
- return mod.copy_structure(structure, sanitize);
208
- }
209
- // Wrap all fractional coordinates to [0, 1)
210
- export async function wrap_to_unit_cell(structure) {
211
- const mod = await ensure_ferrox_wasm_ready();
212
- return mod.wrap_to_unit_cell(structure);
213
- }
214
- // Supercell with Full Matrix
215
- export async function create_supercell_matrix(structure, matrix) {
216
- const mod = await ensure_ferrox_wasm_ready();
217
- return mod.make_supercell(structure, matrix);
218
- }
219
- // Site Manipulation
220
- export async function translate_sites(structure, indices, vector, frac_coords = false) {
221
- const mod = await ensure_ferrox_wasm_ready();
222
- return mod.translate_sites(structure, indices, vector, frac_coords);
223
- }
224
- // Perturb all sites by random vectors
225
- export async function perturb_structure(structure, distance, options) {
226
- const mod = await ensure_ferrox_wasm_ready();
227
- return mod.perturb_structure(structure, distance, options?.min_distance, options?.seed);
228
- }
229
- // Element Information
230
- export async function get_atomic_mass(symbol) {
231
- const mod = await ensure_ferrox_wasm_ready();
232
- return mod.get_atomic_mass(symbol);
233
- }
234
- // Get electronegativity of an element by symbol
235
- export async function get_electronegativity(symbol) {
236
- const mod = await ensure_ferrox_wasm_ready();
237
- return mod.get_electronegativity(symbol);
238
- }
239
- // XRD calculation using Rust WASM
240
- export async function compute_xrd_wasm(structure, options) {
241
- const mod = await ensure_ferrox_wasm_ready();
242
- return mod.compute_xrd(structure, options);
243
- }
244
- // Get atomic scattering params (SSOT shared with Rust/Python)
245
- // Returns the raw JSON string of Cromer-Mann coefficients
246
- export async function get_atomic_scattering_params_wasm() {
247
- const mod = await ensure_ferrox_wasm_ready();
248
- return mod.get_atomic_scattering_params();
249
- }
@@ -1,110 +0,0 @@
1
- import type { CompositionType } from '../composition';
2
- import type { ElementSymbol } from '../element';
3
- import type { Vec3 } from '../math';
4
- import * as math from '../math';
5
- import type { Lattice, StructureScene } from './';
6
- import type { ComponentProps } from 'svelte';
7
- import type { Pbc } from './pbc';
8
- export { default as Arrow } from './Arrow.svelte';
9
- export * from './atom-properties';
10
- export { default as AtomLegend } from './AtomLegend.svelte';
11
- export { default as Bond } from './Bond.svelte';
12
- export * as bonding_strategies from './bonding';
13
- export { default as CanvasTooltip } from './CanvasTooltip.svelte';
14
- export { default as Cylinder } from './Cylinder.svelte';
15
- export { default as Lattice } from './Lattice.svelte';
16
- export * from './pbc';
17
- export { default as Structure } from './Structure.svelte';
18
- export { default as StructureControls } from './StructureControls.svelte';
19
- export { default as StructureExportPane } from './StructureExportPane.svelte';
20
- export { default as StructureInfoPane } from './StructureInfoPane.svelte';
21
- export { default as StructureScene } from './StructureScene.svelte';
22
- export * from './supercell';
23
- export type MeasureMode = `distance` | `angle` | `edit-bonds` | `edit-atoms`;
24
- export type Species = {
25
- element: ElementSymbol;
26
- occu: number;
27
- oxidation_state: number;
28
- };
29
- export type Site = {
30
- species: Species[];
31
- abc: Vec3;
32
- xyz: Vec3;
33
- label: string;
34
- properties: Record<string, unknown>;
35
- };
36
- export declare const LATTICE_PARAM_KEYS: readonly ["a", "b", "c", "alpha", "beta", "gamma"];
37
- export type LatticeParams = {
38
- [key in (typeof LATTICE_PARAM_KEYS)[number]]: number;
39
- };
40
- export type LatticeType = {
41
- matrix: math.Matrix3x3;
42
- pbc: Pbc;
43
- volume: number;
44
- } & LatticeParams;
45
- export type Molecule = {
46
- sites: Site[];
47
- charge?: number;
48
- id?: string;
49
- properties?: Record<string, unknown>;
50
- };
51
- export type Crystal = Molecule & {
52
- lattice: LatticeType;
53
- };
54
- export type AnyStructure = Crystal | Molecule;
55
- export type BondPair = {
56
- pos_1: Vec3;
57
- pos_2: Vec3;
58
- site_idx_1: number;
59
- site_idx_2: number;
60
- bond_length: number;
61
- strength: number;
62
- transform_matrix: Float32Array;
63
- };
64
- export declare function get_element_counts(structure: AnyStructure): Partial<Record<"S" | "K" | "B" | "H" | "He" | "Li" | "Be" | "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>>;
65
- export declare function format_chemical_formula(structure: AnyStructure, sort_fn: (symbols: ElementSymbol[]) => ElementSymbol[]): string;
66
- export declare function format_formula_by_electronegativity(structure: AnyStructure): string;
67
- export declare const atomic_radii: CompositionType;
68
- export declare function get_density(structure: Crystal): number;
69
- export declare function get_center_of_mass(structure: AnyStructure): Vec3;
70
- export declare const VECTOR_KEY_PREFIXES: readonly ["force", "forces", "magmom", "magmoms", "spin", "spins"];
71
- export declare function is_vector_key(key: string): boolean;
72
- export declare const VECTOR_PALETTE: readonly ["#e74c3c", "#3498db", "#2ecc71", "#f39c12", "#9b59b6", "#1abc9c"];
73
- export declare const default_vector_configs: (keys: string[]) => {
74
- [k: string]: {
75
- visible: boolean;
76
- color: "#e74c3c" | "#3498db" | "#2ecc71" | "#f39c12" | "#9b59b6" | "#1abc9c" | null;
77
- scale: null;
78
- };
79
- };
80
- export declare function get_all_site_vectors(site: Site): {
81
- vec: Vec3;
82
- key: string;
83
- }[];
84
- export declare function get_structure_vector_keys(structure: AnyStructure): string[];
85
- export interface StructureHandlerData {
86
- structure?: AnyStructure;
87
- filename?: string;
88
- file_size?: number;
89
- total_atoms?: number;
90
- error_msg?: string;
91
- fullscreen?: boolean;
92
- camera_position?: Vec3;
93
- camera_target?: Vec3;
94
- camera_has_moved?: boolean;
95
- color_scheme?: string;
96
- performance_mode?: `quality` | `speed`;
97
- scene_props?: ComponentProps<typeof StructureScene>;
98
- lattice_props?: ComponentProps<typeof Lattice>;
99
- }
100
- export interface BondInstance {
101
- matrix: Float32Array;
102
- color_start: string;
103
- color_end: string;
104
- }
105
- export interface BondGroupWithGradients {
106
- thickness: number;
107
- instances: BondInstance[];
108
- ambient_light?: number;
109
- directional_light?: number;
110
- }