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
@@ -1,847 +0,0 @@
1
- <script lang="ts">
2
- import { type D3InterpolateName } from '../colors'
3
- import { get_electro_neg_formula } from '../composition/format'
4
- import { extract_formula_elements } from '../composition/parse'
5
- import TemperatureSlider from '../convex-hull/TemperatureSlider.svelte'
6
- import type { PhaseData } from '../convex-hull/types'
7
- import Spinner from '../feedback/Spinner.svelte'
8
- import { export_svg_as_png, export_svg_as_svg } from '../io/export'
9
- import { download } from '../io/fetch'
10
- import DraggablePane from '../overlays/DraggablePane.svelte'
11
- import { ColorBar, ScatterPlot } from '../plot'
12
- import { constrain_tooltip_position } from '../plot/layout'
13
- import type { DataSeries, UserContentProps } from '../plot/types'
14
- import { sanitize_html } from '../sanitize'
15
- import { onDestroy } from 'svelte'
16
- import { SvelteMap } from 'svelte/reactivity'
17
- import { compute_chempot_async } from './async-compute.svelte'
18
- import { get_chempot_color_bar_config, make_chempot_color_scale } from './color'
19
- import {
20
- apply_element_padding,
21
- best_form_energy_for_formula,
22
- build_axis_ranges,
23
- formula_key_from_composition,
24
- get_energy_per_atom,
25
- get_min_entries_and_el_refs,
26
- orthonormal_2d,
27
- pad_domain_points,
28
- } from './compute'
29
- import { with_hover_pointer } from './pointer'
30
- import { get_temp_filter_payload, get_valid_temperature } from './temperature'
31
- import type { ChemPotDiagramConfig, ChemPotDiagramData, ChemPotHoverInfo } from './types'
32
- import { CHEMPOT_DEFAULTS } from './types'
33
-
34
- let {
35
- entries = [],
36
- config = {},
37
- width = $bindable(800),
38
- height = $bindable(600),
39
- // Auto-corrected to a valid available temperature when needed.
40
- temperature = $bindable<number | undefined>(undefined),
41
- interpolate_temperature = CHEMPOT_DEFAULTS.interpolate_temperature,
42
- max_interpolation_gap = CHEMPOT_DEFAULTS.max_interpolation_gap,
43
- hover_info = $bindable<ChemPotHoverInfo | null>(null),
44
- render_local_tooltip = true,
45
- }: {
46
- entries: PhaseData[]
47
- config?: ChemPotDiagramConfig
48
- width?: number
49
- height?: number
50
- temperature?: number
51
- interpolate_temperature?: boolean
52
- max_interpolation_gap?: number
53
- hover_info?: ChemPotHoverInfo | null
54
- render_local_tooltip?: boolean
55
- } = $props()
56
- let container_width = $state(0)
57
- const base_aspect_ratio = $derived(height > 0 && width > 0 ? height / width : 1)
58
- const render_width = $derived(container_width > 0 ? container_width : width)
59
- const render_height = $derived(Math.round(render_width * base_aspect_ratio))
60
-
61
- // === Control overrides ===
62
- let formal_chempots_override = $state<boolean | null>(null)
63
- let label_stable_override = $state<boolean | null>(null)
64
- let element_padding_override = $state<number | null>(null)
65
- let default_min_limit_override = $state<number | null>(null)
66
- const formal_chempots = $derived(
67
- formal_chempots_override ??
68
- (config.formal_chempots ?? CHEMPOT_DEFAULTS.formal_chempots),
69
- )
70
- const label_stable = $derived(
71
- label_stable_override ?? (config.label_stable ?? CHEMPOT_DEFAULTS.label_stable),
72
- )
73
- const element_padding = $derived(
74
- element_padding_override ??
75
- (config.element_padding ?? CHEMPOT_DEFAULTS.element_padding),
76
- )
77
- const default_min_limit = $derived(
78
- default_min_limit_override ??
79
- (config.default_min_limit ?? CHEMPOT_DEFAULTS.default_min_limit),
80
- )
81
- let color_mode_override = $state<
82
- NonNullable<ChemPotDiagramConfig[`color_mode`]> | null
83
- >(
84
- null,
85
- )
86
- let color_scale_override = $state<D3InterpolateName | null>(null)
87
- let reverse_color_scale_override = $state<boolean | null>(null)
88
- const color_mode = $derived(
89
- color_mode_override ?? (config.color_mode ?? CHEMPOT_DEFAULTS.color_mode),
90
- )
91
- const color_scale = $derived(
92
- color_scale_override ?? (config.color_scale ?? CHEMPOT_DEFAULTS.color_scale),
93
- )
94
- const reverse_color_scale = $derived(
95
- reverse_color_scale_override ??
96
- (config.reverse_color_scale ?? CHEMPOT_DEFAULTS.reverse_color_scale),
97
- )
98
- const arity_colors = [`#3498db`, `#2ecc71`, `#e67e22`, `#9b59b6`] as const
99
- const show_tooltip = $derived(config.show_tooltip ?? CHEMPOT_DEFAULTS.show_tooltip)
100
- const effective_config = $derived({
101
- ...config,
102
- formal_chempots,
103
- label_stable,
104
- element_padding,
105
- default_min_limit,
106
- })
107
- const { has_temp_data, available_temperatures, temp_filtered_entries } = $derived(
108
- get_temp_filter_payload(entries, temperature, config, {
109
- interpolate_temperature,
110
- max_interpolation_gap,
111
- }),
112
- )
113
-
114
- $effect(() => {
115
- // Keep bound temperature aligned with available data points.
116
- const next_temperature = get_valid_temperature(
117
- temperature,
118
- has_temp_data,
119
- available_temperatures,
120
- )
121
- if (next_temperature !== temperature) temperature = next_temperature
122
- })
123
-
124
- const show_temperature_slider = $derived(
125
- has_temp_data && available_temperatures.length > 0,
126
- )
127
-
128
- function reset_controls(): void {
129
- formal_chempots_override = null
130
- label_stable_override = null
131
- element_padding_override = null
132
- default_min_limit_override = null
133
- color_mode_override = null
134
- color_scale_override = null
135
- reverse_color_scale_override = null
136
- }
137
-
138
- // === Diagram computation (off main thread via Web Worker) ===
139
- let diagram_data = $state<ChemPotDiagramData | null>(null)
140
- let diagram_computing = $state(false)
141
- $effect(() => {
142
- if (temp_filtered_entries.length < 2) {
143
- diagram_data = null
144
- diagram_computing = false
145
- return
146
- }
147
- let cancelled = false
148
- diagram_computing = true
149
- compute_chempot_async(temp_filtered_entries, effective_config)
150
- .then((data) => {
151
- if (cancelled) return
152
- diagram_data = data
153
- diagram_computing = false
154
- })
155
- .catch((err) => {
156
- if (cancelled) return
157
- console.error(`ChemPotDiagram2D:`, err)
158
- diagram_data = null
159
- diagram_computing = false
160
- })
161
- return () => { cancelled = true }
162
- })
163
-
164
- const plot_elements = $derived(
165
- (diagram_data?.elements ?? config.elements ?? []).slice(0, 2),
166
- )
167
-
168
- const draw_domains = $derived.by(() => {
169
- if (!diagram_data || plot_elements.length < 2) return {}
170
- const indices = [0, 1]
171
- if (element_padding <= 0) {
172
- return Object.fromEntries(
173
- Object.entries(diagram_data.domains).filter(([, pts]) => pts.length > 0),
174
- )
175
- }
176
- const new_lims = apply_element_padding(
177
- diagram_data.domains,
178
- indices,
179
- element_padding,
180
- default_min_limit,
181
- )
182
- const result: Record<string, number[][]> = {}
183
- for (const [formula, pts] of Object.entries(diagram_data.domains)) {
184
- const padded = pad_domain_points(
185
- pts,
186
- indices,
187
- new_lims,
188
- default_min_limit,
189
- element_padding,
190
- )
191
- if (padded.length > 0) result[formula] = padded
192
- }
193
- return result
194
- })
195
- const domain_entries = $derived(Object.entries(draw_domains))
196
- const domain_formulas = $derived(Object.keys(draw_domains))
197
-
198
- interface FormulaEnergyStats {
199
- matching_entry_count: number
200
- min_energy_per_atom: number | null
201
- }
202
- type NumericColorMode = Exclude<
203
- NonNullable<ChemPotDiagramConfig[`color_mode`]>,
204
- `none` | `arity`
205
- >
206
-
207
- const raw_el_refs = $derived(
208
- get_min_entries_and_el_refs(temp_filtered_entries).el_refs,
209
- )
210
- const entry_energy_stats_by_formula = $derived.by(
211
- (): SvelteMap<string, FormulaEnergyStats> => {
212
- const stats = new SvelteMap<string, FormulaEnergyStats>()
213
- for (const entry of temp_filtered_entries) {
214
- const formula_key = formula_key_from_composition(entry.composition)
215
- const epa = get_energy_per_atom(entry)
216
- const prev_stats = stats.get(formula_key)
217
- if (!prev_stats) {
218
- stats.set(formula_key, {
219
- matching_entry_count: 1,
220
- min_energy_per_atom: epa,
221
- })
222
- continue
223
- }
224
- stats.set(formula_key, {
225
- matching_entry_count: prev_stats.matching_entry_count + 1,
226
- min_energy_per_atom: Math.min(prev_stats.min_energy_per_atom ?? epa, epa),
227
- })
228
- }
229
- return stats
230
- },
231
- )
232
- const color_mode_labels: Record<NumericColorMode, string> = {
233
- energy: `Energy per atom (eV)`,
234
- formation_energy: `Formation energy (eV/atom)`,
235
- entries: `Entry count`,
236
- }
237
- function get_numeric_color_value(
238
- formula: string,
239
- active_color_mode: NumericColorMode,
240
- ): number | null {
241
- if (active_color_mode === `energy`) {
242
- return entry_energy_stats_by_formula.get(formula)?.min_energy_per_atom ?? null
243
- }
244
- if (active_color_mode === `formation_energy`) {
245
- return best_form_energy_for_formula(
246
- temp_filtered_entries,
247
- formula,
248
- raw_el_refs,
249
- ) ?? null
250
- }
251
- return entry_energy_stats_by_formula.get(formula)?.matching_entry_count ?? 0
252
- }
253
- const domain_color_values = $derived.by(
254
- (): { value_by_formula: SvelteMap<string, number>; values: number[] } | null => {
255
- if (color_mode === `none` || color_mode === `arity`) return null
256
- const active_color_mode = color_mode as NumericColorMode
257
- const value_by_formula = new SvelteMap<string, number>()
258
- const values: number[] = []
259
- for (const formula of domain_formulas) {
260
- const value = get_numeric_color_value(formula, active_color_mode)
261
- if (value == null || !Number.isFinite(value)) continue
262
- values.push(value)
263
- value_by_formula.set(formula, value)
264
- }
265
- return { value_by_formula, values }
266
- },
267
- )
268
- const domain_colors = $derived.by((): SvelteMap<string, string> => {
269
- const colors = new SvelteMap<string, string>()
270
- if (color_mode === `none`) return colors
271
- if (color_mode === `arity`) {
272
- for (const formula of domain_formulas) {
273
- const n_elements = extract_formula_elements(formula).length
274
- const color_idx = Math.min(n_elements, arity_colors.length) - 1
275
- colors.set(formula, arity_colors[Math.max(0, color_idx)])
276
- }
277
- return colors
278
- }
279
- const values_payload = domain_color_values
280
- const scale = make_chempot_color_scale(
281
- values_payload?.values ?? [],
282
- color_scale,
283
- reverse_color_scale,
284
- )
285
- for (const formula of domain_formulas) {
286
- const color_val = values_payload?.value_by_formula.get(formula)
287
- colors.set(formula, color_val != null && scale ? scale(color_val) : `#999`)
288
- }
289
- return colors
290
- })
291
- const color_range = $derived.by(
292
- (): { min: number; max: number; label: string } | null => {
293
- const values = domain_color_values?.values ?? []
294
- if (values.length === 0) return null
295
- let min_val = values[0], max_val = values[0]
296
- for (let idx = 1; idx < values.length; idx++) {
297
- if (values[idx] < min_val) min_val = values[idx]
298
- if (values[idx] > max_val) max_val = values[idx]
299
- }
300
- return {
301
- min: min_val,
302
- max: Math.max(max_val, min_val + 1e-6),
303
- label: color_mode === `none` || color_mode === `arity`
304
- ? ``
305
- : color_mode_labels[color_mode],
306
- }
307
- },
308
- )
309
-
310
- // === Convert domains to ScatterPlot DataSeries ===
311
- const series = $derived<DataSeries[]>(
312
- domain_entries.map(([formula, pts]) => ({
313
- id: formula,
314
- label: formula,
315
- x: pts.map((pt) => pt[0]),
316
- y: pts.map((pt) => pt[1]),
317
- markers: `line+points` as const,
318
- line_style: { stroke: domain_colors.get(formula) ?? `black`, stroke_width: 3 },
319
- point_style: { fill: domain_colors.get(formula) ?? `black`, radius: 3 },
320
- })),
321
- )
322
-
323
- // Axis label text
324
- function axis_label(element: string): string {
325
- const prefix = formal_chempots ? `\u0394` : ``
326
- return `${prefix}\u03BC<sub>${element}</sub> <span style="font-weight:300;opacity:0.7">(eV)</span>`
327
- }
328
-
329
- let x_axis = $state({ label: ``, label_shift: { y: -45 } })
330
- let y_axis = $state({ label: `` })
331
-
332
- $effect(() => {
333
- const next_x_label = axis_label(plot_elements[0] ?? ``)
334
- const next_y_label = axis_label(plot_elements[1] ?? ``)
335
- if (x_axis.label !== next_x_label) x_axis = { ...x_axis, label: next_x_label }
336
- if (y_axis.label !== next_y_label) y_axis = { ...y_axis, label: next_y_label }
337
- })
338
-
339
- // === Domain label annotations (in data coordinates) ===
340
- const annotations = $derived.by(() => {
341
- if (!label_stable) return []
342
- const result: { formula: string; data_x: number; data_y: number }[] = []
343
- for (const [formula, pts] of Object.entries(draw_domains)) {
344
- if (pts.length === 0) continue
345
- const center_x = pts.reduce((s, p) => s + p[0], 0) / pts.length
346
- const center_y = pts.reduce((s, p) => s + p[1], 0) / pts.length
347
- let offset_x = 0
348
- let offset_y = 0
349
- if (pts.length >= 2) {
350
- const [nx, ny] = orthonormal_2d(pts)
351
- offset_x = nx * 0.25
352
- offset_y = ny * 0.25
353
- }
354
- result.push({
355
- formula,
356
- data_x: center_x + offset_x,
357
- data_y: center_y + offset_y,
358
- })
359
- }
360
- return result
361
- })
362
-
363
- // === Hover info for external consumers ===
364
- let locked_hover_formula = $state<string | null>(null)
365
-
366
- function set_hover_info(
367
- formula: string,
368
- pts: number[][],
369
- event: MouseEvent,
370
- ): void {
371
- const bounds = scatter_wrapper?.getBoundingClientRect()
372
- hover_info = with_hover_pointer<ChemPotHoverInfo>(
373
- {
374
- formula,
375
- view: `2d`,
376
- n_points: pts.length,
377
- axis_ranges: build_axis_ranges(pts, plot_elements),
378
- },
379
- event,
380
- bounds,
381
- )
382
- }
383
-
384
- function clear_hover_lock(): void {
385
- locked_hover_formula = null
386
- hover_info = null
387
- }
388
-
389
- function handle_hover(
390
- data: { point: { series_idx: number }; event: MouseEvent } | null,
391
- ): void {
392
- if (!data) {
393
- if (!locked_hover_formula) hover_info = null
394
- return
395
- }
396
- const entry = domain_entries[data.point.series_idx]
397
- if (!entry) return
398
- const [formula, pts] = entry
399
- if (locked_hover_formula && locked_hover_formula !== formula) return
400
- set_hover_info(formula, pts, data.event)
401
- }
402
-
403
- function handle_click(
404
- data: { point: { series_idx: number }; event: MouseEvent },
405
- ): void {
406
- const entry = domain_entries[data.point.series_idx]
407
- if (!entry) return
408
- const [formula, pts] = entry
409
- if (locked_hover_formula === formula) {
410
- clear_hover_lock()
411
- return
412
- }
413
- locked_hover_formula = formula
414
- set_hover_info(formula, pts, data.event)
415
- }
416
-
417
- let tooltip_el = $state<HTMLElement>()
418
- const tooltip_pos = $derived.by(() => {
419
- const pointer = hover_info?.pointer
420
- if (!pointer) return { x: 4, y: 4 }
421
- return constrain_tooltip_position(
422
- pointer.x, pointer.y,
423
- tooltip_el?.offsetWidth ?? 150,
424
- tooltip_el?.offsetHeight ?? 40,
425
- render_width, render_height,
426
- { offset: 0 },
427
- )
428
- })
429
-
430
- // === Export ===
431
- let scatter_wrapper = $state<HTMLDivElement>()
432
- let export_pane_open = $state(false)
433
- let copy_status = $state(false)
434
- let copy_timeout_id: ReturnType<typeof setTimeout> | null = null
435
-
436
- function get_svg_element(): SVGSVGElement | null {
437
- return scatter_wrapper?.querySelector<SVGSVGElement>(`svg`) ?? null
438
- }
439
-
440
- function get_json_string(): string {
441
- return JSON.stringify(
442
- {
443
- elements: diagram_data?.elements ?? [],
444
- domains: draw_domains,
445
- lims: diagram_data?.lims ?? [],
446
- },
447
- null,
448
- 2,
449
- )
450
- }
451
-
452
- function export_json_file(): void {
453
- download(
454
- get_json_string(),
455
- `chempot-${plot_elements.join(`-`)}.json`,
456
- `application/json`,
457
- )
458
- }
459
-
460
- async function copy_json(): Promise<void> {
461
- try {
462
- await navigator.clipboard.writeText(get_json_string())
463
- copy_status = true
464
- } catch (err) {
465
- copy_status = false
466
- console.error(`Failed to copy JSON to clipboard:`, err)
467
- }
468
- if (copy_timeout_id !== null) clearTimeout(copy_timeout_id)
469
- copy_timeout_id = setTimeout(() => {
470
- copy_status = false
471
- copy_timeout_id = null
472
- }, 1000)
473
- }
474
-
475
- onDestroy(() => {
476
- if (copy_timeout_id !== null) clearTimeout(copy_timeout_id)
477
- })
478
- </script>
479
-
480
- {#snippet domain_labels(props: UserContentProps)}
481
- {#each annotations as { formula, data_x, data_y } (formula)}
482
- <text
483
- x={props.x_scale_fn(data_x)}
484
- y={props.y_scale_fn(data_y)}
485
- text-anchor="middle"
486
- class="domain-label"
487
- >
488
- {get_electro_neg_formula(formula, true, ``, `.3~s`)}
489
- </text>
490
- {/each}
491
- {/snippet}
492
-
493
- {#snippet export_toggle()}
494
- <DraggablePane
495
- bind:show={export_pane_open}
496
- open_icon="Cross"
497
- closed_icon="Export"
498
- pane_props={{ class: `chempot-export-pane` }}
499
- toggle_props={{
500
- class: `chempot-export-toggle`,
501
- title: `Export chemical potential diagram`,
502
- style:
503
- `position: absolute; top: var(--ctrl-btn-top, 5pt); right: 36px; z-index: 10`,
504
- }}
505
- >
506
- <h4 id="export-image">Export Image</h4>
507
- <div class="export-row">
508
- <label>
509
- SVG
510
- <button
511
- type="button"
512
- onclick={() => {
513
- const svg = get_svg_element()
514
- if (svg) {
515
- export_svg_as_svg(svg, `chempot-${plot_elements.join(`-`)}.svg`)
516
- }
517
- }}
518
- aria-label="Download SVG"
519
- >
520
-
521
- </button>
522
- </label>
523
- <label>
524
- PNG
525
- <button
526
- type="button"
527
- onclick={() => {
528
- const svg = get_svg_element()
529
- if (svg) {
530
- export_svg_as_png(svg, `chempot-${plot_elements.join(`-`)}.png`)
531
- }
532
- }}
533
- aria-label="Download PNG"
534
- >
535
-
536
- </button>
537
- </label>
538
- </div>
539
- <h4 id="export-data">Export Data</h4>
540
- <div class="export-row">
541
- <label>
542
- JSON
543
- <button type="button" onclick={export_json_file} aria-label="Download JSON">
544
-
545
- </button>
546
- <button
547
- type="button"
548
- onclick={copy_json}
549
- aria-label="Copy JSON to clipboard"
550
- >
551
- {copy_status ? `✅` : `📋`}
552
- </button>
553
- </label>
554
- </div>
555
- </DraggablePane>
556
- {/snippet}
557
-
558
- {#snippet chempot_controls(_props: unknown)}
559
- <h4 id="chempot">ChemPot</h4>
560
- <label>
561
- <span>Formal chempots:</span>
562
- <input
563
- type="checkbox"
564
- checked={formal_chempots}
565
- onchange={() => {
566
- formal_chempots_override = !formal_chempots
567
- }}
568
- />
569
- </label>
570
- <label>
571
- <span>Label stable:</span>
572
- <input
573
- type="checkbox"
574
- checked={label_stable}
575
- onchange={() => {
576
- label_stable_override = !label_stable
577
- }}
578
- />
579
- </label>
580
- <label>
581
- <span>Element padding (eV):</span>
582
- <input
583
- type="number"
584
- min="0"
585
- step="0.1"
586
- value={element_padding}
587
- oninput={(event) => {
588
- element_padding_override = Number(event.currentTarget.value) || 0
589
- }}
590
- />
591
- </label>
592
- <label>
593
- <span>Default min limit (eV):</span>
594
- <input
595
- type="number"
596
- max="0"
597
- step="1"
598
- value={default_min_limit}
599
- oninput={(event) => {
600
- const raw = event.currentTarget.value
601
- const parsed = parseFloat(raw)
602
- default_min_limit_override = raw === `` || isNaN(parsed)
603
- ? default_min_limit
604
- : parsed
605
- }}
606
- />
607
- </label>
608
- <label>
609
- <span>Color mode:</span>
610
- <select
611
- value={color_mode}
612
- onchange={(event) => {
613
- color_mode_override = event.currentTarget.value as typeof color_mode
614
- }}
615
- >
616
- <option value="none">None</option>
617
- <option value="energy">Energy/atom</option>
618
- <option value="formation_energy">Formation energy</option>
619
- <option value="arity">Element count</option>
620
- <option value="entries">Entry count</option>
621
- </select>
622
- </label>
623
- {#if color_mode !== `none` && color_mode !== `arity`}
624
- <label>
625
- <span>Color scale:</span>
626
- <select
627
- value={color_scale}
628
- onchange={(event) => {
629
- color_scale_override = event.currentTarget.value as D3InterpolateName
630
- }}
631
- >
632
- <option value="interpolateViridis">Viridis</option>
633
- <option value="interpolatePlasma">Plasma</option>
634
- <option value="interpolateInferno">Inferno</option>
635
- <option value="interpolateMagma">Magma</option>
636
- <option value="interpolateCividis">Cividis</option>
637
- <option value="interpolateTurbo">Turbo</option>
638
- <option value="interpolateRdYlBu">RdYlBu</option>
639
- <option value="interpolateSpectral">Spectral</option>
640
- </select>
641
- <span class="reverse-scale-toggle">
642
- <span>Reverse:</span>
643
- <input
644
- type="checkbox"
645
- checked={reverse_color_scale}
646
- onchange={() => {
647
- reverse_color_scale_override = !reverse_color_scale
648
- }}
649
- />
650
- </span>
651
- </label>
652
- {/if}
653
- <button type="button" onclick={reset_controls}>Reset defaults</button>
654
- {/snippet}
655
-
656
- {#if diagram_computing}
657
- <div class="computing-state">
658
- <Spinner text="Computing chemical potential domains..." style="--spinner-size: 1.2em" />
659
- </div>
660
- {:else if !diagram_data}
661
- <div class="error-state" role="alert" aria-live="polite">
662
- <p>Cannot compute chemical potential diagram.</p>
663
- <p>Need at least 2 elements with elemental reference entries.</p>
664
- </div>
665
- {:else}
666
- <!-- svelte-ignore a11y_no_noninteractive_element_interactions -->
667
- <!-- svelte-ignore a11y_no_noninteractive_tabindex -->
668
- <div
669
- class="chempot-diagram-2d"
670
- bind:clientWidth={container_width}
671
- role="application"
672
- tabindex="0"
673
- onkeydown={(event) => {
674
- if (event.key === `Escape`) clear_hover_lock()
675
- }}
676
- onpointerdown={(event) => {
677
- const target = event.target
678
- if (!locked_hover_formula) return
679
- const is_background_click = target === scatter_wrapper ||
680
- (target instanceof SVGElement &&
681
- target.closest(`g[data-series-id]`) === null)
682
- if (is_background_click) {
683
- clear_hover_lock()
684
- }
685
- }}
686
- >
687
- {@render export_toggle()}
688
- <ScatterPlot
689
- bind:wrapper={scatter_wrapper}
690
- {series}
691
- bind:x_axis
692
- bind:y_axis
693
- legend={null}
694
- controls={{ show: true }}
695
- controls_extra={chempot_controls}
696
- user_content={domain_labels}
697
- on_point_hover={handle_hover}
698
- on_point_click={handle_click}
699
- style="--scatter-width: 100%; --scatter-height: {render_height}px; --fullscreen-btn-offset: 68px"
700
- />
701
- {#if color_mode !== `none` && color_mode !== `arity` && color_range}
702
- {@const color_bar_config = get_chempot_color_bar_config(
703
- color_scale,
704
- reverse_color_scale,
705
- )}
706
- <ColorBar
707
- title={color_range.label}
708
- range={[color_range.min, color_range.max]}
709
- color_scale_fn={color_bar_config.color_scale_fn}
710
- color_scale_domain={color_bar_config.color_scale_domain}
711
- wrapper_style="position: absolute; bottom: 70px; left: 50px; width: 180px; z-index: 10;"
712
- bar_style="height: 10px;"
713
- title_style="margin-bottom: 3px;"
714
- />
715
- {/if}
716
- {#if color_mode === `arity`}
717
- <div class="arity-legend">
718
- {#each [`Unary`, `Binary`, `Ternary`, `4+`] as label_text, color_idx (label_text)}
719
- <span>
720
- <span style:background={arity_colors[color_idx]}></span>
721
- {label_text}
722
- </span>
723
- {/each}
724
- </div>
725
- {/if}
726
- {#if render_local_tooltip && show_tooltip && hover_info?.view === `2d`}
727
- <aside
728
- bind:this={tooltip_el}
729
- class="tooltip"
730
- style:left="{tooltip_pos.x}px"
731
- style:top="{tooltip_pos.y}px"
732
- >
733
- <strong>
734
- {@html sanitize_html(get_electro_neg_formula(hover_info.formula, false, ``, `.3~s`))}
735
- </strong>
736
- {#if locked_hover_formula === hover_info.formula}
737
- <div>Pinned · Press Esc to unlock</div>
738
- {/if}
739
- </aside>
740
- {/if}
741
- {#if show_temperature_slider && temperature !== undefined}
742
- <TemperatureSlider
743
- class="chempot-temp-slider"
744
- {available_temperatures}
745
- bind:temperature
746
- />
747
- {/if}
748
- </div>
749
- {/if}
750
-
751
- <style>
752
- .chempot-diagram-2d {
753
- position: relative;
754
- width: 100%;
755
- }
756
- .chempot-diagram-2d > :global(.pane-toggle) {
757
- opacity: 0;
758
- transition: opacity 0.2s, background-color 0.2s;
759
- }
760
- .chempot-diagram-2d:hover > :global(.pane-toggle),
761
- .chempot-diagram-2d > :global(.pane-toggle:focus-visible),
762
- .chempot-diagram-2d > :global(.pane-toggle[aria-expanded='true']) {
763
- opacity: 1;
764
- }
765
- .chempot-diagram-2d :global(.draggable-pane label) {
766
- display: flex;
767
- align-items: center;
768
- gap: 6pt;
769
- margin: 4pt 0;
770
- font-size: 0.95em;
771
- }
772
- .chempot-diagram-2d :global(.export-row) {
773
- display: flex;
774
- flex-wrap: wrap;
775
- gap: 4pt 10pt;
776
- margin: 0 0 4pt;
777
- }
778
- .chempot-diagram-2d :global(.export-row > label) {
779
- margin: 0;
780
- }
781
- .chempot-diagram-2d :global(.chempot-temp-slider) {
782
- top: var(--chempot-temp-slider-top, calc(1ex + 108px));
783
- right: 4px;
784
- z-index: 11;
785
- }
786
- .chempot-diagram-2d :global(.reverse-scale-toggle) {
787
- display: flex;
788
- align-items: center;
789
- gap: 4pt;
790
- margin-left: 4pt;
791
- }
792
- .computing-state {
793
- display: flex;
794
- align-items: center;
795
- justify-content: center;
796
- min-height: 200px;
797
- }
798
- .error-state {
799
- display: flex;
800
- flex-direction: column;
801
- align-items: center;
802
- justify-content: center;
803
- height: 100%;
804
- color: var(--text-color, #666);
805
- }
806
- .domain-label {
807
- font-size: 12px;
808
- fill: var(--text-color, currentColor);
809
- opacity: 0.7;
810
- pointer-events: none;
811
- }
812
- .tooltip {
813
- position: absolute;
814
- background: var(
815
- --tooltip-bg,
816
- light-dark(rgba(255, 255, 255, 0.95), rgba(0, 0, 0, 0.9))
817
- );
818
- color: var(--tooltip-text, var(--text-color, #fff));
819
- padding: 4px 8px;
820
- border-radius: 4px;
821
- font-size: 12px;
822
- pointer-events: none;
823
- white-space: nowrap;
824
- z-index: 10;
825
- }
826
- .arity-legend {
827
- position: absolute;
828
- bottom: 52px;
829
- left: 24px;
830
- display: flex;
831
- gap: 10px;
832
- font-size: 12px;
833
- z-index: 10;
834
- pointer-events: none;
835
- }
836
- .arity-legend > span {
837
- display: flex;
838
- align-items: center;
839
- gap: 4px;
840
- }
841
- .arity-legend > span > span {
842
- width: 10px;
843
- height: 10px;
844
- border-radius: 50%;
845
- flex-shrink: 0;
846
- }
847
- </style>