matterviz 0.3.5 → 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 (855) 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/brillouin/BrillouinZone.svelte +549 -0
  14. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
  15. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
  16. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  17. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
  18. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
  19. package/dist/src/lib/brillouin/compute.ts +529 -0
  20. package/dist/src/lib/brillouin/index.ts +8 -0
  21. package/dist/src/lib/brillouin/types.ts +51 -0
  22. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
  23. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  24. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  25. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
  26. package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
  27. package/dist/src/lib/chempot-diagram/color.ts +42 -0
  28. package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
  29. package/dist/src/lib/chempot-diagram/index.ts +6 -0
  30. package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
  31. package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
  32. package/dist/src/lib/chempot-diagram/types.ts +130 -0
  33. package/dist/src/lib/colors/index.ts +249 -0
  34. package/dist/src/lib/composition/BarChart.svelte +297 -0
  35. package/dist/src/lib/composition/BubbleChart.svelte +218 -0
  36. package/dist/src/lib/composition/Composition.svelte +165 -0
  37. package/dist/src/lib/composition/Formula.svelte +268 -0
  38. package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
  39. package/dist/src/lib/composition/PieChart.svelte +323 -0
  40. package/dist/src/lib/composition/format.ts +155 -0
  41. package/dist/src/lib/composition/index.ts +37 -0
  42. package/dist/src/lib/composition/parse.ts +605 -0
  43. package/dist/src/lib/constants.ts +134 -0
  44. package/dist/src/lib/controls.ts +42 -0
  45. package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
  46. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
  47. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
  48. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
  49. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
  50. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
  51. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
  52. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
  53. package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
  54. package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
  55. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
  56. package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
  57. package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
  58. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
  59. package/dist/src/lib/convex-hull/helpers.ts +932 -0
  60. package/dist/src/lib/convex-hull/index.ts +202 -0
  61. package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
  62. package/dist/src/lib/convex-hull/types.ts +267 -0
  63. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
  64. package/dist/src/lib/coordination/calc-coordination.ts +93 -0
  65. package/dist/src/lib/coordination/index.ts +9 -0
  66. package/dist/src/lib/effects.svelte.ts +48 -0
  67. package/dist/src/lib/element/BohrAtom.svelte +147 -0
  68. package/dist/src/lib/element/ElementHeading.svelte +26 -0
  69. package/dist/src/lib/element/ElementPhoto.svelte +57 -0
  70. package/dist/src/lib/element/ElementStats.svelte +80 -0
  71. package/dist/src/lib/element/ElementTile.svelte +484 -0
  72. package/dist/src/lib/element/data.json.gz.d.ts +4 -0
  73. package/dist/src/lib/element/data.ts +14 -0
  74. package/dist/src/lib/element/index.ts +8 -0
  75. package/dist/src/lib/element/types.ts +62 -0
  76. package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
  77. package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
  78. package/dist/src/lib/feedback/index.ts +4 -0
  79. package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
  80. package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
  81. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
  82. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
  83. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  84. package/dist/src/lib/fermi-surface/compute.ts +728 -0
  85. package/dist/src/lib/fermi-surface/constants.ts +32 -0
  86. package/dist/src/lib/fermi-surface/export.ts +64 -0
  87. package/dist/src/lib/fermi-surface/index.ts +14 -0
  88. package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
  89. package/dist/src/lib/fermi-surface/parse.ts +574 -0
  90. package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
  91. package/dist/src/lib/fermi-surface/types.ts +159 -0
  92. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  93. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  94. package/dist/src/lib/heatmap-matrix/index.ts +167 -0
  95. package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
  96. package/dist/src/lib/icons.ts +650 -0
  97. package/dist/src/lib/index.ts +61 -0
  98. package/dist/src/lib/io/decompress.ts +92 -0
  99. package/dist/src/lib/io/export.ts +385 -0
  100. package/dist/src/lib/io/fetch.ts +46 -0
  101. package/dist/src/lib/io/file-drop.ts +51 -0
  102. package/dist/src/lib/io/index.ts +7 -0
  103. package/dist/src/lib/io/is-binary.ts +24 -0
  104. package/dist/src/lib/io/types.ts +8 -0
  105. package/dist/src/lib/io/url-drop.ts +141 -0
  106. package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
  107. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
  108. package/dist/src/lib/isosurface/index.ts +7 -0
  109. package/dist/src/lib/isosurface/parse.ts +656 -0
  110. package/dist/src/lib/isosurface/slice.ts +175 -0
  111. package/dist/src/lib/isosurface/types.ts +309 -0
  112. package/dist/src/lib/labels.ts +320 -0
  113. package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
  114. package/dist/src/lib/layout/InfoCard.svelte +120 -0
  115. package/dist/src/lib/layout/InfoTag.svelte +185 -0
  116. package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
  117. package/dist/src/lib/layout/SettingsSection.svelte +148 -0
  118. package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
  119. package/dist/src/lib/layout/fullscreen.ts +65 -0
  120. package/dist/src/lib/layout/index.ts +11 -0
  121. package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
  122. package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
  123. package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
  124. package/dist/src/lib/layout/json-tree/index.ts +3 -0
  125. package/dist/src/lib/layout/json-tree/types.ts +126 -0
  126. package/dist/src/lib/layout/json-tree/utils.ts +682 -0
  127. package/dist/src/lib/marching-cubes.ts +614 -0
  128. package/dist/src/lib/math.ts +1081 -0
  129. package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
  130. package/dist/src/lib/overlays/CopyButton.svelte +45 -0
  131. package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
  132. package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
  133. package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
  134. package/dist/src/lib/overlays/index.ts +3 -0
  135. package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
  136. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
  137. package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
  138. package/dist/src/lib/periodic-table/index.ts +12 -0
  139. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  140. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
  141. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  142. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  143. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  144. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
  145. package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
  146. package/dist/src/lib/phase-diagram/colors.ts +58 -0
  147. package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
  148. package/dist/src/lib/phase-diagram/index.ts +13 -0
  149. package/dist/src/lib/phase-diagram/parse.ts +348 -0
  150. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
  151. package/dist/src/lib/phase-diagram/types.ts +144 -0
  152. package/dist/src/lib/phase-diagram/utils.ts +775 -0
  153. package/dist/src/lib/plot/AxisLabel.svelte +51 -0
  154. package/dist/src/lib/plot/BarPlot.svelte +2113 -0
  155. package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
  156. package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
  157. package/dist/src/lib/plot/ColorBar.svelte +721 -0
  158. package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
  159. package/dist/src/lib/plot/ElementScatter.svelte +63 -0
  160. package/dist/src/lib/plot/FillArea.svelte +223 -0
  161. package/dist/src/lib/plot/Histogram.svelte +1558 -0
  162. package/dist/src/lib/plot/HistogramControls.svelte +212 -0
  163. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
  164. package/dist/src/lib/plot/Line.svelte +84 -0
  165. package/dist/src/lib/plot/PlotAxis.svelte +169 -0
  166. package/dist/src/lib/plot/PlotControls.svelte +537 -0
  167. package/dist/src/lib/plot/PlotLegend.svelte +569 -0
  168. package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
  169. package/dist/src/lib/plot/PortalSelect.svelte +253 -0
  170. package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
  171. package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
  172. package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
  173. package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
  174. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
  175. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
  176. package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
  177. package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
  178. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
  179. package/dist/src/lib/plot/Surface3D.svelte +197 -0
  180. package/dist/src/lib/plot/ZeroLines.svelte +97 -0
  181. package/dist/src/lib/plot/ZoomRect.svelte +23 -0
  182. package/dist/src/lib/plot/adaptive-density.ts +316 -0
  183. package/dist/src/lib/plot/auto-place.ts +184 -0
  184. package/dist/src/lib/plot/axis-utils.ts +122 -0
  185. package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
  186. package/dist/src/lib/plot/data-cleaning.ts +1069 -0
  187. package/dist/src/lib/plot/data-transform.ts +69 -0
  188. package/dist/src/lib/plot/defaults.ts +9 -0
  189. package/dist/src/lib/plot/fill-utils.ts +494 -0
  190. package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
  191. package/dist/src/lib/plot/index.ts +53 -0
  192. package/dist/src/lib/plot/interactions.ts +119 -0
  193. package/dist/src/lib/plot/layout.ts +425 -0
  194. package/dist/src/lib/plot/reference-line.ts +426 -0
  195. package/dist/src/lib/plot/scales.ts +654 -0
  196. package/dist/src/lib/plot/svg.ts +23 -0
  197. package/dist/src/lib/plot/types.ts +1144 -0
  198. package/dist/src/lib/plot/utils/label-placement.ts +541 -0
  199. package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
  200. package/dist/src/lib/plot/utils.ts +11 -0
  201. package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
  202. package/dist/src/lib/rdf/calc-rdf.ts +167 -0
  203. package/dist/src/lib/rdf/index.ts +27 -0
  204. package/dist/src/lib/sanitize.ts +126 -0
  205. package/dist/src/lib/settings.ts +1479 -0
  206. package/dist/src/lib/spectral/Bands.svelte +1040 -0
  207. package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
  208. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
  209. package/dist/src/lib/spectral/Dos.svelte +697 -0
  210. package/dist/src/lib/spectral/helpers.ts +1381 -0
  211. package/dist/src/lib/spectral/index.ts +8 -0
  212. package/dist/src/lib/spectral/types.ts +112 -0
  213. package/dist/src/lib/state.svelte.ts +64 -0
  214. package/dist/src/lib/structure/Arrow.svelte +72 -0
  215. package/dist/src/lib/structure/AtomLegend.svelte +815 -0
  216. package/dist/src/lib/structure/Bond.svelte +140 -0
  217. package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
  218. package/dist/src/lib/structure/CellSelect.svelte +349 -0
  219. package/dist/src/lib/structure/Cylinder.svelte +45 -0
  220. package/dist/src/lib/structure/Lattice.svelte +196 -0
  221. package/dist/src/lib/structure/Structure.svelte +2248 -0
  222. package/dist/src/lib/structure/StructureControls.svelte +1273 -0
  223. package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
  224. package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
  225. package/dist/src/lib/structure/StructureScene.svelte +2255 -0
  226. package/dist/src/lib/structure/atom-properties.ts +316 -0
  227. package/dist/src/lib/structure/bond-order-perception.ts +447 -0
  228. package/dist/src/lib/structure/bonding.ts +944 -0
  229. package/dist/src/lib/structure/export.ts +861 -0
  230. package/dist/src/lib/structure/index.ts +291 -0
  231. package/dist/src/lib/structure/label-placement.ts +130 -0
  232. package/dist/src/lib/structure/measure.ts +45 -0
  233. package/dist/src/lib/structure/parse.ts +1705 -0
  234. package/dist/src/lib/structure/partial-occupancy.ts +183 -0
  235. package/dist/src/lib/structure/pbc.ts +164 -0
  236. package/dist/src/lib/structure/supercell.ts +226 -0
  237. package/dist/src/lib/structure/validation.ts +11 -0
  238. package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
  239. package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
  240. package/dist/src/lib/symmetry/cell-transform.ts +118 -0
  241. package/dist/src/lib/symmetry/index.ts +348 -0
  242. package/dist/src/lib/symmetry/spacegroups.ts +404 -0
  243. package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
  244. package/dist/src/lib/table/ToggleMenu.svelte +385 -0
  245. package/dist/src/lib/table/index.ts +139 -0
  246. package/dist/src/lib/theme/ThemeControl.svelte +53 -0
  247. package/dist/src/lib/theme/index.ts +107 -0
  248. package/dist/src/lib/theme/themes.mjs +297 -0
  249. package/dist/src/lib/time.ts +71 -0
  250. package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
  251. package/dist/src/lib/tooltip/index.ts +2 -0
  252. package/dist/src/lib/tooltip/types.ts +13 -0
  253. package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
  254. package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
  255. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
  256. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
  257. package/dist/src/lib/trajectory/constants.ts +7 -0
  258. package/dist/src/lib/trajectory/extract.ts +196 -0
  259. package/dist/src/lib/trajectory/format-detect.ts +96 -0
  260. package/dist/src/lib/trajectory/frame-reader.ts +456 -0
  261. package/dist/src/lib/trajectory/helpers.ts +217 -0
  262. package/dist/src/lib/trajectory/index.ts +218 -0
  263. package/dist/src/lib/trajectory/parse/ase.ts +109 -0
  264. package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
  265. package/dist/src/lib/trajectory/parse/index.ts +411 -0
  266. package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
  267. package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
  268. package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
  269. package/dist/src/lib/trajectory/plotting.ts +599 -0
  270. package/dist/src/lib/trajectory/types.ts +13 -0
  271. package/dist/src/lib/utils.ts +56 -0
  272. package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
  273. package/dist/src/lib/xrd/broadening.ts +130 -0
  274. package/dist/src/lib/xrd/calc-xrd.ts +397 -0
  275. package/dist/src/lib/xrd/index.ts +38 -0
  276. package/dist/src/lib/xrd/parse.ts +858 -0
  277. package/dist/webview.js +29421 -0
  278. package/icon.png +0 -0
  279. package/license +1 -1
  280. package/matterviz-0.3.2.vsix +0 -0
  281. package/matterviz-0.3.4.vsix +0 -0
  282. package/matterviz-0.3.5.vsix +0 -0
  283. package/package.json +1460 -215
  284. package/readme.md +171 -98
  285. package/scripts/sync-config.ts +101 -0
  286. package/src/declarations.d.ts +2 -0
  287. package/src/extension.ts +972 -0
  288. package/src/node-io.ts +65 -0
  289. package/src/types.ts +17 -0
  290. package/src/webview/JsonBrowser.svelte +1079 -0
  291. package/src/webview/PlotPanel.svelte +346 -0
  292. package/src/webview/detect.ts +444 -0
  293. package/src/webview/main.ts +764 -0
  294. package/src/webview/plot-utils.ts +250 -0
  295. package/test-fixtures/all-viz-types.json.gz +0 -0
  296. package/test-fixtures/plot-demo-data.json.gz +0 -0
  297. package/tests/detect.test.ts +604 -0
  298. package/tests/extension.test.ts +2041 -0
  299. package/tests/node-io.test.ts +39 -0
  300. package/tests/plot-utils.test.ts +302 -0
  301. package/tests/vite-plugin-json-gz.test.ts +114 -0
  302. package/tests/vscode-mock.ts +18 -0
  303. package/tests/webview.test.ts +231 -0
  304. package/tsconfig.json +20 -0
  305. package/vite-plugin-json-gz.ts +29 -0
  306. package/vite.config.ts +34 -0
  307. package/vite.extension.config.ts +34 -0
  308. package/dist/EmptyState.svelte.d.ts +0 -9
  309. package/dist/FilePicker.svelte +0 -360
  310. package/dist/FilePicker.svelte.d.ts +0 -17
  311. package/dist/Icon.svelte.d.ts +0 -13
  312. package/dist/MillerIndexInput.svelte +0 -66
  313. package/dist/MillerIndexInput.svelte.d.ts +0 -7
  314. package/dist/api/mp.d.ts +0 -6
  315. package/dist/api/mp.js +0 -22
  316. package/dist/api/optimade.d.ts +0 -45
  317. package/dist/api/optimade.js +0 -135
  318. package/dist/brillouin/BrillouinZone.svelte +0 -546
  319. package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
  320. package/dist/brillouin/BrillouinZoneControls.svelte +0 -144
  321. package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +0 -17
  322. package/dist/brillouin/BrillouinZoneExportPane.svelte +0 -148
  323. package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +0 -15
  324. package/dist/brillouin/BrillouinZoneInfoPane.svelte +0 -146
  325. package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +0 -13
  326. package/dist/brillouin/BrillouinZoneScene.svelte +0 -476
  327. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +0 -48
  328. package/dist/brillouin/BrillouinZoneTooltip.svelte +0 -92
  329. package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +0 -8
  330. package/dist/brillouin/compute.d.ts +0 -17
  331. package/dist/brillouin/compute.js +0 -426
  332. package/dist/brillouin/index.d.ts +0 -8
  333. package/dist/brillouin/index.js +0 -8
  334. package/dist/brillouin/types.d.ts +0 -48
  335. package/dist/brillouin/types.js +0 -1
  336. package/dist/chempot-diagram/ChemPotDiagram.svelte +0 -327
  337. package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +0 -13
  338. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +0 -847
  339. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +0 -16
  340. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +0 -3194
  341. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +0 -16
  342. package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +0 -7
  343. package/dist/chempot-diagram/async-compute.svelte.d.ts +0 -3
  344. package/dist/chempot-diagram/async-compute.svelte.js +0 -78
  345. package/dist/chempot-diagram/chempot-worker.d.ts +0 -1
  346. package/dist/chempot-diagram/chempot-worker.js +0 -11
  347. package/dist/chempot-diagram/color.d.ts +0 -10
  348. package/dist/chempot-diagram/color.js +0 -32
  349. package/dist/chempot-diagram/compute.d.ts +0 -48
  350. package/dist/chempot-diagram/compute.js +0 -812
  351. package/dist/chempot-diagram/index.d.ts +0 -6
  352. package/dist/chempot-diagram/index.js +0 -6
  353. package/dist/chempot-diagram/pointer.d.ts +0 -16
  354. package/dist/chempot-diagram/pointer.js +0 -40
  355. package/dist/chempot-diagram/temperature.d.ts +0 -15
  356. package/dist/chempot-diagram/temperature.js +0 -36
  357. package/dist/chempot-diagram/types.d.ts +0 -86
  358. package/dist/chempot-diagram/types.js +0 -28
  359. package/dist/colors/index.d.ts +0 -47
  360. package/dist/colors/index.js +0 -203
  361. package/dist/composition/BarChart.svelte +0 -297
  362. package/dist/composition/BarChart.svelte.d.ts +0 -39
  363. package/dist/composition/BubbleChart.svelte +0 -218
  364. package/dist/composition/BubbleChart.svelte.d.ts +0 -28
  365. package/dist/composition/Composition.svelte +0 -164
  366. package/dist/composition/Composition.svelte.d.ts +0 -15
  367. package/dist/composition/Formula.svelte +0 -265
  368. package/dist/composition/Formula.svelte.d.ts +0 -19
  369. package/dist/composition/FormulaFilter.svelte +0 -1259
  370. package/dist/composition/FormulaFilter.svelte.d.ts +0 -51
  371. package/dist/composition/PieChart.svelte +0 -323
  372. package/dist/composition/PieChart.svelte.d.ts +0 -37
  373. package/dist/composition/format.d.ts +0 -15
  374. package/dist/composition/format.js +0 -109
  375. package/dist/composition/index.d.ts +0 -20
  376. package/dist/composition/index.js +0 -14
  377. package/dist/composition/parse.d.ts +0 -55
  378. package/dist/composition/parse.js +0 -459
  379. package/dist/constants.d.ts +0 -29
  380. package/dist/constants.js +0 -99
  381. package/dist/controls.d.ts +0 -14
  382. package/dist/controls.js +0 -30
  383. package/dist/convex-hull/ConvexHull.svelte +0 -157
  384. package/dist/convex-hull/ConvexHull.svelte.d.ts +0 -13
  385. package/dist/convex-hull/ConvexHull2D.svelte +0 -814
  386. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +0 -11
  387. package/dist/convex-hull/ConvexHull3D.svelte +0 -1790
  388. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +0 -8
  389. package/dist/convex-hull/ConvexHull4D.svelte +0 -1386
  390. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +0 -8
  391. package/dist/convex-hull/ConvexHullControls.svelte +0 -546
  392. package/dist/convex-hull/ConvexHullControls.svelte.d.ts +0 -48
  393. package/dist/convex-hull/ConvexHullInfoPane.svelte +0 -122
  394. package/dist/convex-hull/ConvexHullInfoPane.svelte.d.ts +0 -18
  395. package/dist/convex-hull/ConvexHullStats.svelte +0 -922
  396. package/dist/convex-hull/ConvexHullStats.svelte.d.ts +0 -15
  397. package/dist/convex-hull/ConvexHullTooltip.svelte +0 -131
  398. package/dist/convex-hull/ConvexHullTooltip.svelte.d.ts +0 -33
  399. package/dist/convex-hull/GasPressureControls.svelte +0 -247
  400. package/dist/convex-hull/GasPressureControls.svelte.d.ts +0 -11
  401. package/dist/convex-hull/StructurePopup.svelte +0 -116
  402. package/dist/convex-hull/StructurePopup.svelte.d.ts +0 -18
  403. package/dist/convex-hull/TemperatureSlider.svelte +0 -137
  404. package/dist/convex-hull/TemperatureSlider.svelte.d.ts +0 -8
  405. package/dist/convex-hull/barycentric-coords.d.ts +0 -18
  406. package/dist/convex-hull/barycentric-coords.js +0 -182
  407. package/dist/convex-hull/demo-temperature.d.ts +0 -6
  408. package/dist/convex-hull/demo-temperature.js +0 -40
  409. package/dist/convex-hull/gas-thermodynamics.d.ts +0 -16
  410. package/dist/convex-hull/gas-thermodynamics.js +0 -316
  411. package/dist/convex-hull/helpers.d.ts +0 -103
  412. package/dist/convex-hull/helpers.js +0 -689
  413. package/dist/convex-hull/index.d.ts +0 -118
  414. package/dist/convex-hull/index.js +0 -57
  415. package/dist/convex-hull/thermodynamics.d.ts +0 -66
  416. package/dist/convex-hull/thermodynamics.js +0 -1752
  417. package/dist/convex-hull/types.d.ts +0 -162
  418. package/dist/convex-hull/types.js +0 -36
  419. package/dist/coordination/CoordinationBarPlot.svelte +0 -311
  420. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +0 -30
  421. package/dist/coordination/calc-coordination.d.ts +0 -15
  422. package/dist/coordination/calc-coordination.js +0 -63
  423. package/dist/coordination/index.d.ts +0 -8
  424. package/dist/coordination/index.js +0 -7
  425. package/dist/element/BohrAtom.svelte +0 -147
  426. package/dist/element/BohrAtom.svelte.d.ts +0 -20
  427. package/dist/element/ElementHeading.svelte +0 -26
  428. package/dist/element/ElementHeading.svelte.d.ts +0 -8
  429. package/dist/element/ElementPhoto.svelte +0 -57
  430. package/dist/element/ElementPhoto.svelte.d.ts +0 -9
  431. package/dist/element/ElementStats.svelte +0 -80
  432. package/dist/element/ElementStats.svelte.d.ts +0 -8
  433. package/dist/element/ElementTile.svelte +0 -484
  434. package/dist/element/ElementTile.svelte.d.ts +0 -29
  435. package/dist/element/Nucleus.svelte.d.ts +0 -17
  436. package/dist/element/data.d.ts +0 -2
  437. package/dist/element/data.js +0 -2
  438. package/dist/element/data.json.gz.d.ts +0 -2
  439. package/dist/element/index.d.ts +0 -8
  440. package/dist/element/index.js +0 -8
  441. package/dist/element/types.d.ts +0 -57
  442. package/dist/element/types.js +0 -1
  443. package/dist/feedback/ClickFeedback.svelte +0 -58
  444. package/dist/feedback/ClickFeedback.svelte.d.ts +0 -12
  445. package/dist/feedback/DragOverlay.svelte +0 -42
  446. package/dist/feedback/DragOverlay.svelte.d.ts +0 -7
  447. package/dist/feedback/Spinner.svelte.d.ts +0 -7
  448. package/dist/feedback/StatusMessage.svelte.d.ts +0 -9
  449. package/dist/feedback/index.d.ts +0 -4
  450. package/dist/feedback/index.js +0 -4
  451. package/dist/fermi-surface/FermiSlice.svelte +0 -189
  452. package/dist/fermi-surface/FermiSlice.svelte.d.ts +0 -24
  453. package/dist/fermi-surface/FermiSurface.svelte +0 -600
  454. package/dist/fermi-surface/FermiSurface.svelte.d.ts +0 -83
  455. package/dist/fermi-surface/FermiSurfaceControls.svelte +0 -452
  456. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +0 -35
  457. package/dist/fermi-surface/FermiSurfaceScene.svelte +0 -792
  458. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +0 -50
  459. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +0 -111
  460. package/dist/fermi-surface/FermiSurfaceTooltip.svelte.d.ts +0 -8
  461. package/dist/fermi-surface/compute.d.ts +0 -5
  462. package/dist/fermi-surface/compute.js +0 -538
  463. package/dist/fermi-surface/constants.d.ts +0 -9
  464. package/dist/fermi-surface/constants.js +0 -27
  465. package/dist/fermi-surface/export.d.ts +0 -5
  466. package/dist/fermi-surface/export.js +0 -63
  467. package/dist/fermi-surface/index.d.ts +0 -12
  468. package/dist/fermi-surface/index.js +0 -13
  469. package/dist/fermi-surface/marching-cubes.d.ts +0 -2
  470. package/dist/fermi-surface/marching-cubes.js +0 -2
  471. package/dist/fermi-surface/parse.d.ts +0 -2
  472. package/dist/fermi-surface/parse.js +0 -495
  473. package/dist/fermi-surface/symmetry.d.ts +0 -3
  474. package/dist/fermi-surface/symmetry.js +0 -46
  475. package/dist/fermi-surface/types.d.ts +0 -113
  476. package/dist/fermi-surface/types.js +0 -4
  477. package/dist/heatmap-matrix/HeatmapMatrix.svelte +0 -1527
  478. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +0 -110
  479. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +0 -225
  480. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +0 -30
  481. package/dist/heatmap-matrix/index.d.ts +0 -53
  482. package/dist/heatmap-matrix/index.js +0 -100
  483. package/dist/heatmap-matrix/shared.d.ts +0 -2
  484. package/dist/heatmap-matrix/shared.js +0 -4
  485. package/dist/icons.d.ts +0 -569
  486. package/dist/icons.js +0 -648
  487. package/dist/index.d.ts +0 -39
  488. package/dist/index.js +0 -39
  489. package/dist/io/decompress.d.ts +0 -10
  490. package/dist/io/decompress.js +0 -74
  491. package/dist/io/export.d.ts +0 -16
  492. package/dist/io/export.js +0 -316
  493. package/dist/io/fetch.d.ts +0 -5
  494. package/dist/io/fetch.js +0 -39
  495. package/dist/io/file-drop.d.ts +0 -7
  496. package/dist/io/file-drop.js +0 -43
  497. package/dist/io/index.d.ts +0 -7
  498. package/dist/io/index.js +0 -7
  499. package/dist/io/is-binary.d.ts +0 -1
  500. package/dist/io/is-binary.js +0 -20
  501. package/dist/io/types.d.ts +0 -8
  502. package/dist/io/types.js +0 -1
  503. package/dist/io/url-drop.d.ts +0 -2
  504. package/dist/io/url-drop.js +0 -117
  505. package/dist/isosurface/Isosurface.svelte +0 -285
  506. package/dist/isosurface/Isosurface.svelte.d.ts +0 -8
  507. package/dist/isosurface/IsosurfaceControls.svelte +0 -291
  508. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +0 -9
  509. package/dist/isosurface/index.d.ts +0 -5
  510. package/dist/isosurface/index.js +0 -6
  511. package/dist/isosurface/parse.d.ts +0 -6
  512. package/dist/isosurface/parse.js +0 -553
  513. package/dist/isosurface/slice.d.ts +0 -11
  514. package/dist/isosurface/slice.js +0 -140
  515. package/dist/isosurface/types.d.ts +0 -56
  516. package/dist/isosurface/types.js +0 -227
  517. package/dist/labels.d.ts +0 -53
  518. package/dist/labels.js +0 -274
  519. package/dist/layout/FullscreenToggle.svelte +0 -50
  520. package/dist/layout/FullscreenToggle.svelte.d.ts +0 -7
  521. package/dist/layout/InfoCard.svelte +0 -120
  522. package/dist/layout/InfoCard.svelte.d.ts +0 -21
  523. package/dist/layout/InfoTag.svelte +0 -183
  524. package/dist/layout/InfoTag.svelte.d.ts +0 -19
  525. package/dist/layout/PropertyFilter.svelte +0 -244
  526. package/dist/layout/PropertyFilter.svelte.d.ts +0 -24
  527. package/dist/layout/SettingsSection.svelte +0 -148
  528. package/dist/layout/SettingsSection.svelte.d.ts +0 -17
  529. package/dist/layout/SubpageGrid.svelte +0 -82
  530. package/dist/layout/SubpageGrid.svelte.d.ts +0 -14
  531. package/dist/layout/fullscreen.d.ts +0 -9
  532. package/dist/layout/fullscreen.js +0 -53
  533. package/dist/layout/index.d.ts +0 -10
  534. package/dist/layout/index.js +0 -8
  535. package/dist/layout/json-tree/JsonNode.svelte +0 -548
  536. package/dist/layout/json-tree/JsonNode.svelte.d.ts +0 -11
  537. package/dist/layout/json-tree/JsonTree.svelte +0 -1222
  538. package/dist/layout/json-tree/JsonTree.svelte.d.ts +0 -6
  539. package/dist/layout/json-tree/JsonValue.svelte +0 -334
  540. package/dist/layout/json-tree/JsonValue.svelte.d.ts +0 -9
  541. package/dist/layout/json-tree/index.d.ts +0 -3
  542. package/dist/layout/json-tree/index.js +0 -3
  543. package/dist/layout/json-tree/types.d.ts +0 -73
  544. package/dist/layout/json-tree/types.js +0 -3
  545. package/dist/layout/json-tree/utils.d.ts +0 -29
  546. package/dist/layout/json-tree/utils.js +0 -649
  547. package/dist/marching-cubes.d.ts +0 -14
  548. package/dist/marching-cubes.js +0 -542
  549. package/dist/math.d.ts +0 -91
  550. package/dist/math.js +0 -896
  551. package/dist/overlays/ContextMenu.svelte +0 -162
  552. package/dist/overlays/ContextMenu.svelte.d.ts +0 -25
  553. package/dist/overlays/CopyButton.svelte +0 -45
  554. package/dist/overlays/CopyButton.svelte.d.ts +0 -8
  555. package/dist/overlays/DraggablePane.svelte +0 -564
  556. package/dist/overlays/DraggablePane.svelte.d.ts +0 -36
  557. package/dist/overlays/InfoPaneCards.svelte +0 -149
  558. package/dist/overlays/InfoPaneCards.svelte.d.ts +0 -22
  559. package/dist/overlays/index.d.ts +0 -2
  560. package/dist/overlays/index.js +0 -2
  561. package/dist/periodic-table/PeriodicTable.svelte +0 -469
  562. package/dist/periodic-table/PeriodicTable.svelte.d.ts +0 -55
  563. package/dist/periodic-table/PeriodicTableControls.svelte +0 -557
  564. package/dist/periodic-table/PeriodicTableControls.svelte.d.ts +0 -24
  565. package/dist/periodic-table/PropertySelect.svelte +0 -37
  566. package/dist/periodic-table/PropertySelect.svelte.d.ts +0 -13
  567. package/dist/periodic-table/TableInset.svelte.d.ts +0 -9
  568. package/dist/periodic-table/index.d.ts +0 -10
  569. package/dist/periodic-table/index.js +0 -4
  570. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +0 -1084
  571. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +0 -44
  572. package/dist/phase-diagram/PhaseDiagramControls.svelte +0 -449
  573. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +0 -30
  574. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +0 -126
  575. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +0 -15
  576. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +0 -192
  577. package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +0 -19
  578. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +0 -392
  579. package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +0 -16
  580. package/dist/phase-diagram/TdbInfoPanel.svelte +0 -203
  581. package/dist/phase-diagram/TdbInfoPanel.svelte.d.ts +0 -12
  582. package/dist/phase-diagram/build-diagram.d.ts +0 -11
  583. package/dist/phase-diagram/build-diagram.js +0 -167
  584. package/dist/phase-diagram/colors.d.ts +0 -35
  585. package/dist/phase-diagram/colors.js +0 -51
  586. package/dist/phase-diagram/diagram-input.d.ts +0 -33
  587. package/dist/phase-diagram/diagram-input.js +0 -3
  588. package/dist/phase-diagram/index.d.ts +0 -13
  589. package/dist/phase-diagram/index.js +0 -13
  590. package/dist/phase-diagram/parse.d.ts +0 -55
  591. package/dist/phase-diagram/parse.js +0 -276
  592. package/dist/phase-diagram/svg-to-diagram.d.ts +0 -2
  593. package/dist/phase-diagram/svg-to-diagram.js +0 -867
  594. package/dist/phase-diagram/types.d.ts +0 -99
  595. package/dist/phase-diagram/types.js +0 -1
  596. package/dist/phase-diagram/utils.d.ts +0 -118
  597. package/dist/phase-diagram/utils.js +0 -606
  598. package/dist/plot/AxisLabel.svelte +0 -51
  599. package/dist/plot/AxisLabel.svelte.d.ts +0 -16
  600. package/dist/plot/BarPlot.svelte +0 -2265
  601. package/dist/plot/BarPlot.svelte.d.ts +0 -83
  602. package/dist/plot/BarPlotControls.svelte +0 -66
  603. package/dist/plot/BarPlotControls.svelte.d.ts +0 -18
  604. package/dist/plot/ColorBar.svelte +0 -719
  605. package/dist/plot/ColorBar.svelte.d.ts +0 -31
  606. package/dist/plot/ColorScaleSelect.svelte +0 -54
  607. package/dist/plot/ColorScaleSelect.svelte.d.ts +0 -15
  608. package/dist/plot/ElementScatter.svelte +0 -63
  609. package/dist/plot/ElementScatter.svelte.d.ts +0 -14
  610. package/dist/plot/FillArea.svelte +0 -225
  611. package/dist/plot/FillArea.svelte.d.ts +0 -21
  612. package/dist/plot/Histogram.svelte +0 -1672
  613. package/dist/plot/Histogram.svelte.d.ts +0 -50
  614. package/dist/plot/HistogramControls.svelte +0 -212
  615. package/dist/plot/HistogramControls.svelte.d.ts +0 -22
  616. package/dist/plot/InteractiveAxisLabel.svelte +0 -94
  617. package/dist/plot/InteractiveAxisLabel.svelte.d.ts +0 -14
  618. package/dist/plot/Line.svelte +0 -84
  619. package/dist/plot/Line.svelte.d.ts +0 -15
  620. package/dist/plot/PlotControls.svelte +0 -537
  621. package/dist/plot/PlotControls.svelte.d.ts +0 -4
  622. package/dist/plot/PlotLegend.svelte +0 -569
  623. package/dist/plot/PlotLegend.svelte.d.ts +0 -29
  624. package/dist/plot/PlotTooltip.svelte +0 -67
  625. package/dist/plot/PlotTooltip.svelte.d.ts +0 -17
  626. package/dist/plot/PortalSelect.svelte +0 -253
  627. package/dist/plot/PortalSelect.svelte.d.ts +0 -16
  628. package/dist/plot/ReferenceLine.svelte.d.ts +0 -20
  629. package/dist/plot/ReferenceLine3D.svelte +0 -154
  630. package/dist/plot/ReferenceLine3D.svelte.d.ts +0 -14
  631. package/dist/plot/ReferencePlane.svelte +0 -178
  632. package/dist/plot/ReferencePlane.svelte.d.ts +0 -14
  633. package/dist/plot/ScatterPlot.svelte +0 -2845
  634. package/dist/plot/ScatterPlot.svelte.d.ts +0 -93
  635. package/dist/plot/ScatterPlot3D.svelte +0 -502
  636. package/dist/plot/ScatterPlot3D.svelte.d.ts +0 -94
  637. package/dist/plot/ScatterPlot3DControls.svelte +0 -437
  638. package/dist/plot/ScatterPlot3DControls.svelte.d.ts +0 -20
  639. package/dist/plot/ScatterPlot3DScene.svelte +0 -912
  640. package/dist/plot/ScatterPlot3DScene.svelte.d.ts +0 -74
  641. package/dist/plot/ScatterPlotControls.svelte +0 -307
  642. package/dist/plot/ScatterPlotControls.svelte.d.ts +0 -17
  643. package/dist/plot/ScatterPoint.svelte +0 -191
  644. package/dist/plot/ScatterPoint.svelte.d.ts +0 -21
  645. package/dist/plot/SpacegroupBarPlot.svelte +0 -293
  646. package/dist/plot/SpacegroupBarPlot.svelte.d.ts +0 -9
  647. package/dist/plot/Surface3D.svelte +0 -200
  648. package/dist/plot/Surface3D.svelte.d.ts +0 -13
  649. package/dist/plot/ZeroLines.svelte +0 -96
  650. package/dist/plot/ZeroLines.svelte.d.ts +0 -32
  651. package/dist/plot/ZoomRect.svelte +0 -23
  652. package/dist/plot/ZoomRect.svelte.d.ts +0 -8
  653. package/dist/plot/axis-utils.d.ts +0 -19
  654. package/dist/plot/axis-utils.js +0 -80
  655. package/dist/plot/data-cleaning.d.ts +0 -37
  656. package/dist/plot/data-cleaning.js +0 -855
  657. package/dist/plot/data-transform.d.ts +0 -16
  658. package/dist/plot/data-transform.js +0 -45
  659. package/dist/plot/defaults.d.ts +0 -19
  660. package/dist/plot/defaults.js +0 -9
  661. package/dist/plot/fill-utils.d.ts +0 -51
  662. package/dist/plot/fill-utils.js +0 -337
  663. package/dist/plot/hover-lock.svelte.d.ts +0 -14
  664. package/dist/plot/hover-lock.svelte.js +0 -46
  665. package/dist/plot/index.d.ts +0 -37
  666. package/dist/plot/index.js +0 -37
  667. package/dist/plot/interactions.d.ts +0 -12
  668. package/dist/plot/interactions.js +0 -100
  669. package/dist/plot/layout.d.ts +0 -60
  670. package/dist/plot/layout.js +0 -230
  671. package/dist/plot/reference-line.d.ts +0 -60
  672. package/dist/plot/reference-line.js +0 -316
  673. package/dist/plot/scales.d.ts +0 -48
  674. package/dist/plot/scales.js +0 -484
  675. package/dist/plot/svg.d.ts +0 -1
  676. package/dist/plot/svg.js +0 -11
  677. package/dist/plot/types.d.ts +0 -859
  678. package/dist/plot/types.js +0 -103
  679. package/dist/plot/utils/label-placement.d.ts +0 -47
  680. package/dist/plot/utils/label-placement.js +0 -256
  681. package/dist/plot/utils/series-visibility.d.ts +0 -9
  682. package/dist/plot/utils/series-visibility.js +0 -67
  683. package/dist/plot/utils.d.ts +0 -1
  684. package/dist/plot/utils.js +0 -14
  685. package/dist/rdf/RdfPlot.svelte +0 -247
  686. package/dist/rdf/RdfPlot.svelte.d.ts +0 -27
  687. package/dist/rdf/calc-rdf.d.ts +0 -4
  688. package/dist/rdf/calc-rdf.js +0 -111
  689. package/dist/rdf/index.d.ts +0 -23
  690. package/dist/rdf/index.js +0 -2
  691. package/dist/sanitize.d.ts +0 -4
  692. package/dist/sanitize.js +0 -114
  693. package/dist/settings.d.ts +0 -255
  694. package/dist/settings.js +0 -1132
  695. package/dist/spectral/Bands.svelte +0 -1040
  696. package/dist/spectral/Bands.svelte.d.ts +0 -40
  697. package/dist/spectral/BandsAndDos.svelte +0 -128
  698. package/dist/spectral/BandsAndDos.svelte.d.ts +0 -18
  699. package/dist/spectral/BrillouinBandsDos.svelte +0 -248
  700. package/dist/spectral/BrillouinBandsDos.svelte.d.ts +0 -20
  701. package/dist/spectral/Dos.svelte +0 -697
  702. package/dist/spectral/Dos.svelte.d.ts +0 -29
  703. package/dist/spectral/helpers.d.ts +0 -117
  704. package/dist/spectral/helpers.js +0 -1023
  705. package/dist/spectral/index.d.ts +0 -6
  706. package/dist/spectral/index.js +0 -7
  707. package/dist/spectral/types.d.ts +0 -84
  708. package/dist/spectral/types.js +0 -2
  709. package/dist/state.svelte.d.ts +0 -25
  710. package/dist/state.svelte.js +0 -45
  711. package/dist/structure/Arrow.svelte +0 -72
  712. package/dist/structure/Arrow.svelte.d.ts +0 -15
  713. package/dist/structure/AtomLegend.svelte +0 -798
  714. package/dist/structure/AtomLegend.svelte.d.ts +0 -34
  715. package/dist/structure/Bond.svelte +0 -140
  716. package/dist/structure/Bond.svelte.d.ts +0 -9
  717. package/dist/structure/CanvasTooltip.svelte +0 -33
  718. package/dist/structure/CanvasTooltip.svelte.d.ts +0 -12
  719. package/dist/structure/CellSelect.svelte +0 -351
  720. package/dist/structure/CellSelect.svelte.d.ts +0 -13
  721. package/dist/structure/Cylinder.svelte +0 -45
  722. package/dist/structure/Cylinder.svelte.d.ts +0 -10
  723. package/dist/structure/Lattice.svelte +0 -196
  724. package/dist/structure/Lattice.svelte.d.ts +0 -17
  725. package/dist/structure/Structure.svelte +0 -1999
  726. package/dist/structure/Structure.svelte.d.ts +0 -87
  727. package/dist/structure/StructureControls.svelte +0 -1298
  728. package/dist/structure/StructureControls.svelte.d.ts +0 -31
  729. package/dist/structure/StructureExportPane.svelte +0 -251
  730. package/dist/structure/StructureExportPane.svelte.d.ts +0 -17
  731. package/dist/structure/StructureInfoPane.svelte +0 -735
  732. package/dist/structure/StructureInfoPane.svelte.d.ts +0 -19
  733. package/dist/structure/StructureScene.svelte +0 -1905
  734. package/dist/structure/StructureScene.svelte.d.ts +0 -108
  735. package/dist/structure/atom-properties.d.ts +0 -37
  736. package/dist/structure/atom-properties.js +0 -200
  737. package/dist/structure/bond-order-perception.d.ts +0 -13
  738. package/dist/structure/bond-order-perception.js +0 -367
  739. package/dist/structure/bonding.d.ts +0 -42
  740. package/dist/structure/bonding.js +0 -525
  741. package/dist/structure/export.d.ts +0 -20
  742. package/dist/structure/export.js +0 -727
  743. package/dist/structure/index.d.ts +0 -125
  744. package/dist/structure/index.js +0 -171
  745. package/dist/structure/label-placement.d.ts +0 -14
  746. package/dist/structure/label-placement.js +0 -72
  747. package/dist/structure/measure.d.ts +0 -6
  748. package/dist/structure/measure.js +0 -29
  749. package/dist/structure/parse.d.ts +0 -66
  750. package/dist/structure/parse.js +0 -1363
  751. package/dist/structure/partial-occupancy.d.ts +0 -25
  752. package/dist/structure/partial-occupancy.js +0 -99
  753. package/dist/structure/pbc.d.ts +0 -9
  754. package/dist/structure/pbc.js +0 -123
  755. package/dist/structure/supercell.d.ts +0 -8
  756. package/dist/structure/supercell.js +0 -170
  757. package/dist/structure/validation.d.ts +0 -2
  758. package/dist/structure/validation.js +0 -10
  759. package/dist/symmetry/SymmetryStats.svelte +0 -226
  760. package/dist/symmetry/SymmetryStats.svelte.d.ts +0 -21
  761. package/dist/symmetry/WyckoffTable.svelte +0 -113
  762. package/dist/symmetry/WyckoffTable.svelte.d.ts +0 -11
  763. package/dist/symmetry/cell-transform.d.ts +0 -12
  764. package/dist/symmetry/cell-transform.js +0 -91
  765. package/dist/symmetry/index.d.ts +0 -43
  766. package/dist/symmetry/index.js +0 -229
  767. package/dist/symmetry/spacegroups.d.ts +0 -9
  768. package/dist/symmetry/spacegroups.js +0 -394
  769. package/dist/table/HeatmapTable.svelte +0 -1854
  770. package/dist/table/HeatmapTable.svelte.d.ts +0 -49
  771. package/dist/table/ToggleMenu.svelte +0 -376
  772. package/dist/table/ToggleMenu.svelte.d.ts +0 -11
  773. package/dist/table/index.d.ts +0 -74
  774. package/dist/table/index.js +0 -38
  775. package/dist/theme/ThemeControl.svelte +0 -53
  776. package/dist/theme/ThemeControl.svelte.d.ts +0 -9
  777. package/dist/theme/index.d.ts +0 -29
  778. package/dist/theme/index.js +0 -79
  779. package/dist/theme/themes.mjs +0 -285
  780. package/dist/time.d.ts +0 -4
  781. package/dist/time.js +0 -70
  782. package/dist/tooltip/TooltipContent.svelte +0 -58
  783. package/dist/tooltip/TooltipContent.svelte.d.ts +0 -31
  784. package/dist/tooltip/index.d.ts +0 -2
  785. package/dist/tooltip/index.js +0 -2
  786. package/dist/tooltip/types.d.ts +0 -8
  787. package/dist/tooltip/types.js +0 -1
  788. package/dist/trajectory/Trajectory.svelte +0 -1517
  789. package/dist/trajectory/Trajectory.svelte.d.ts +0 -77
  790. package/dist/trajectory/TrajectoryError.svelte +0 -128
  791. package/dist/trajectory/TrajectoryError.svelte.d.ts +0 -13
  792. package/dist/trajectory/TrajectoryExportPane.svelte +0 -357
  793. package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +0 -17
  794. package/dist/trajectory/TrajectoryInfoPane.svelte +0 -313
  795. package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +0 -17
  796. package/dist/trajectory/constants.d.ts +0 -6
  797. package/dist/trajectory/constants.js +0 -7
  798. package/dist/trajectory/extract.d.ts +0 -5
  799. package/dist/trajectory/extract.js +0 -162
  800. package/dist/trajectory/format-detect.d.ts +0 -9
  801. package/dist/trajectory/format-detect.js +0 -76
  802. package/dist/trajectory/frame-reader.d.ts +0 -17
  803. package/dist/trajectory/frame-reader.js +0 -332
  804. package/dist/trajectory/helpers.d.ts +0 -14
  805. package/dist/trajectory/helpers.js +0 -172
  806. package/dist/trajectory/index.d.ts +0 -63
  807. package/dist/trajectory/index.js +0 -126
  808. package/dist/trajectory/parse/ase.d.ts +0 -2
  809. package/dist/trajectory/parse/ase.js +0 -73
  810. package/dist/trajectory/parse/hdf5.d.ts +0 -2
  811. package/dist/trajectory/parse/hdf5.js +0 -127
  812. package/dist/trajectory/parse/index.d.ts +0 -12
  813. package/dist/trajectory/parse/index.js +0 -299
  814. package/dist/trajectory/parse/lammps.d.ts +0 -5
  815. package/dist/trajectory/parse/lammps.js +0 -179
  816. package/dist/trajectory/parse/vasp.d.ts +0 -2
  817. package/dist/trajectory/parse/vasp.js +0 -68
  818. package/dist/trajectory/parse/xyz.d.ts +0 -2
  819. package/dist/trajectory/parse/xyz.js +0 -110
  820. package/dist/trajectory/plotting.d.ts +0 -28
  821. package/dist/trajectory/plotting.js +0 -423
  822. package/dist/trajectory/types.d.ts +0 -11
  823. package/dist/trajectory/types.js +0 -1
  824. package/dist/utils.d.ts +0 -5
  825. package/dist/utils.js +0 -36
  826. package/dist/xrd/XrdPlot.svelte +0 -615
  827. package/dist/xrd/XrdPlot.svelte.d.ts +0 -28
  828. package/dist/xrd/broadening.d.ts +0 -20
  829. package/dist/xrd/broadening.js +0 -97
  830. package/dist/xrd/calc-xrd.d.ts +0 -37
  831. package/dist/xrd/calc-xrd.js +0 -337
  832. package/dist/xrd/index.d.ts +0 -37
  833. package/dist/xrd/index.js +0 -4
  834. package/dist/xrd/parse.d.ts +0 -13
  835. package/dist/xrd/parse.js +0 -749
  836. /package/dist/{EmptyState.svelte → src/lib/EmptyState.svelte} +0 -0
  837. /package/dist/{Icon.svelte → src/lib/Icon.svelte} +0 -0
  838. /package/dist/{app.css → src/lib/app.css} +0 -0
  839. /package/dist/{chempot-diagram → src/lib/chempot-diagram}/ChemPotScene3D.svelte +0 -0
  840. /package/dist/{colors → src/lib/colors}/alloy-colors.json +0 -0
  841. /package/dist/{colors → src/lib/colors}/dark-mode-colors.json +0 -0
  842. /package/dist/{colors → src/lib/colors}/jmol-colors.json +0 -0
  843. /package/dist/{colors → src/lib/colors}/muted-colors.json +0 -0
  844. /package/dist/{colors → src/lib/colors}/pastel-colors.json +0 -0
  845. /package/dist/{colors → src/lib/colors}/vesta-colors.json +0 -0
  846. /package/dist/{element → src/lib/element}/Nucleus.svelte +0 -0
  847. /package/dist/{element → src/lib/element}/data.json +0 -0
  848. /package/dist/{element → src/lib/element}/data.json.gz +0 -0
  849. /package/dist/{element → src/lib/element}/data.schema.json +0 -0
  850. /package/dist/{element-image-urls.json → src/lib/element-image-urls.json} +0 -0
  851. /package/dist/{feedback → src/lib/feedback}/Spinner.svelte +0 -0
  852. /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
  853. /package/dist/{periodic-table → src/lib/periodic-table}/TableInset.svelte +0 -0
  854. /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
  855. /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
@@ -1,922 +0,0 @@
1
- <script lang="ts">
2
- import {
3
- get_alphabetical_formula,
4
- get_electro_neg_formula,
5
- get_reduced_formula,
6
- } from '../composition'
7
- import Icon from '../Icon.svelte'
8
- import { format_num } from '../labels'
9
- import { sanitize_html } from '../sanitize'
10
- import Histogram from '../plot/Histogram.svelte'
11
- import type { Label, RowData } from '../table'
12
- import HeatmapTable from '../table/HeatmapTable.svelte'
13
- import type { HTMLAttributes } from 'svelte/elements'
14
- import { SvelteMap, SvelteSet } from 'svelte/reactivity'
15
- import type { ConvexHullEntry, PhaseArityField, PhaseStats } from './types'
16
- import { get_arity, is_on_hull } from './helpers'
17
-
18
- let {
19
- phase_stats,
20
- stable_entries,
21
- unstable_entries,
22
- layout = `toggle`,
23
- on_entry_click,
24
- highlighted_entry_id,
25
- min_n_elements = $bindable(1),
26
- entry_href,
27
- ...rest
28
- }:
29
- & HTMLAttributes<HTMLDivElement>
30
- & {
31
- phase_stats: PhaseStats | null
32
- stable_entries: ConvexHullEntry[]
33
- unstable_entries: ConvexHullEntry[]
34
- // 'toggle' shows stats/table with toggle buttons (default)
35
- // 'side-by-side' shows both stats and table next to each other without toggle
36
- layout?: `toggle` | `side-by-side`
37
- // Called when a table row is clicked, with the corresponding entry
38
- on_entry_click?: (entry: ConvexHullEntry) => void
39
- // Entry ID to highlight in the table (e.g. current material on detail page)
40
- highlighted_entry_id?: string
41
- // Minimum number of elements filter for table (bindable for URL sync)
42
- min_n_elements?: number
43
- // Generate URL for an entry (makes ID column a clickable link)
44
- entry_href?: (entry: ConvexHullEntry) => string | null
45
- } = $props()
46
-
47
- let copied_items = new SvelteSet<string>()
48
- let view_mode = $state<`stats` | `table`>(`stats`)
49
- // Formula filter: when set, table shows only entries with this reduced formula
50
- let formula_filter = $state(``)
51
- let show_export_dropdown = $state(false)
52
- const table_scroll_height =
53
- `var(--hull-stats-table-height, calc(var(--hull-stats-table-row-height, 2.35rem) * 10 + var(--hull-stats-table-header-height, 3.5rem)))`
54
- const table_scroll_style = $derived(layout === `side-by-side`
55
- ? `flex: 1 1 0; height: ${table_scroll_height}; min-height: ${table_scroll_height}; max-width: 100%; overflow: auto`
56
- : `height: ${table_scroll_height}; min-height: ${table_scroll_height}; max-height: var(--hull-stats-max-height, 70vh); max-width: 100%; overflow: auto`
57
- )
58
- const table_root_style = $derived(layout === `side-by-side`
59
- ? `flex: 1 1 0; min-height: ${table_scroll_height}; margin-inline: 0`
60
- : `min-width: 0; margin-inline: 0`
61
- )
62
-
63
- async function copy_to_clipboard(label: string, value: string, key: string) {
64
- try {
65
- await navigator.clipboard.writeText(`${label}: ${value}`)
66
- copied_items.add(key)
67
- setTimeout(() => copied_items.delete(key), 1000)
68
- } catch (error) {
69
- console.error(`Failed to copy to clipboard:`, error)
70
- }
71
- }
72
- function handle_copy_keydown(
73
- event: KeyboardEvent,
74
- label: string,
75
- value: string,
76
- key: string,
77
- ): void {
78
- if (event.key !== `Enter` && event.key !== ` `) return
79
- event.preventDefault()
80
- copy_to_clipboard(label, value, key)
81
- }
82
-
83
- // Shared concatenation of stable + unstable for histograms
84
- let all_entries = $derived([...stable_entries, ...unstable_entries])
85
-
86
- // Static arity labels for phase breakdown display
87
- const arity_types: [string, PhaseArityField, number][] = [
88
- [`Unary`, `unary`, 1],
89
- [`Binary`, `binary`, 2],
90
- [`Ternary`, `ternary`, 3],
91
- [`Quaternary`, `quaternary`, 4],
92
- [`Quinary+`, `quinary_plus`, 5],
93
- ]
94
-
95
- const histogram_props = {
96
- bins: 50,
97
- y_axis: { label: ``, ticks: 3 },
98
- show_legend: false,
99
- show_controls: false,
100
- padding: { t: 5, b: 22, l: 35, r: 5 },
101
- style: `height: 100px; --histogram-min-height: 100px`,
102
- } as const
103
-
104
- // Prepare histogram data for formation energies and hull distances
105
- let e_form_data = $derived([{
106
- x: [] as number[],
107
- y: all_entries
108
- .map((entry) => entry.e_form_per_atom ?? entry.energy_per_atom)
109
- .filter((val): val is number => val !== undefined && isFinite(val)),
110
- label: `Formation Energy`,
111
- }])
112
-
113
- let hull_distance_data = $derived([{
114
- x: [] as number[],
115
- y: all_entries
116
- .map((entry) => entry.e_above_hull)
117
- .filter((val): val is number => val !== undefined && isFinite(val)),
118
- label: `E above hull`,
119
- }])
120
-
121
- let pane_data = $derived.by(() => {
122
- if (!phase_stats) return []
123
-
124
- const pct = (count: number) =>
125
- phase_stats.total > 0 ? format_num(count / phase_stats.total, `.1~%`) : `0%`
126
-
127
- return [
128
- {
129
- title: ``,
130
- items: [
131
- {
132
- label: `Total entries in ${phase_stats.chemical_system}`,
133
- value: format_num(phase_stats.total),
134
- key: `total-entries`,
135
- },
136
- // Only show phase types that exist or are within the max_arity
137
- // used when computing stats (respects zeroed-out counts)
138
- ...arity_types
139
- .filter(([, field, arity]) =>
140
- phase_stats[field] > 0 || phase_stats.max_arity >= arity
141
- )
142
- .map(([display, field]) => ({
143
- label: `${display} phases`,
144
- value: `${format_num(phase_stats[field])} (${pct(phase_stats[field])})`,
145
- key: `${field}-phases`,
146
- })),
147
- ],
148
- },
149
- {
150
- title: `Stability`,
151
- items: [
152
- {
153
- label: `Stable phases`,
154
- value: `${format_num(phase_stats.stable)} (${pct(phase_stats.stable)})`,
155
- key: `stable-phases`,
156
- },
157
- {
158
- label: `Unstable phases`,
159
- value: `${format_num(phase_stats.unstable)} (${
160
- pct(phase_stats.unstable)
161
- })`,
162
- key: `unstable-phases`,
163
- },
164
- ],
165
- },
166
- {
167
- title: `E<sub>form</sub> distribution`,
168
- items: [{
169
- label: `Min / avg / max (eV/atom)`,
170
- value: [
171
- phase_stats.energy_range.min,
172
- phase_stats.energy_range.avg,
173
- phase_stats.energy_range.max,
174
- ]
175
- .map((val) => format_num(val, `.3f`)).join(` / `),
176
- key: `formation-energy`,
177
- }],
178
- },
179
- {
180
- title: `E<sub>above hull</sub> distribution`,
181
- items: [{
182
- label: `Max / avg (eV/atom)`,
183
- value: [phase_stats.hull_distance.max, phase_stats.hull_distance.avg]
184
- .map((val) => format_num(val, `.3f`)).join(` / `),
185
- key: `hull-distance`,
186
- }],
187
- },
188
- ]
189
- })
190
-
191
- // Subsystem coverage: count entries per element pair for the stats pane
192
- let subsystem_coverage = $derived.by(() => {
193
- if (!phase_stats) return null
194
- const elements = phase_stats.chemical_system.split(`-`)
195
- if (elements.length < 3 || elements.length > 10) return null
196
- // Count entries containing each pair
197
- const pair_counts = new SvelteMap<string, number>()
198
- for (const entry of all_entries) {
199
- const active =
200
- (Object.keys(entry.composition) as (keyof typeof entry.composition)[])
201
- .filter((el) => (entry.composition[el] ?? 0) > 0)
202
- // Count all pairs present in this entry
203
- for (let idx_a = 0; idx_a < active.length; idx_a++) {
204
- for (let idx_b = idx_a + 1; idx_b < active.length; idx_b++) {
205
- const key = [active[idx_a], active[idx_b]].sort().join(`-`)
206
- pair_counts.set(key, (pair_counts.get(key) ?? 0) + 1)
207
- }
208
- }
209
- }
210
- // Build pairs list sorted by element order in chemical_system
211
- return elements.flatMap((el_a, idx_a) =>
212
- elements.slice(idx_a + 1).map((el_b) => {
213
- const key = [el_a, el_b].sort().join(`-`)
214
- return { pair: key, count: pair_counts.get(key) ?? 0 }
215
- })
216
- )
217
- })
218
- let subsystem_coverage_summary = $derived(
219
- subsystem_coverage?.map(({ pair, count }) => `${pair}: ${count}`).join(` | `) ??
220
- null,
221
- )
222
-
223
- // Table view: visible entries filtered by min element count and formula
224
- let visible_entries = $derived(
225
- all_entries.filter((entry) => {
226
- if (!entry.visible) return false
227
- if (min_n_elements > 1 && get_arity(entry) < min_n_elements) return false
228
- if (
229
- active_formula_filter &&
230
- composition_key(entry.composition) !== active_formula_filter
231
- ) return false
232
- return true
233
- }),
234
- )
235
- let has_raw = $derived(
236
- visible_entries.some((entry) => entry.energy_per_atom !== undefined),
237
- )
238
- let has_ids = $derived(visible_entries.some((entry) => entry.entry_id))
239
- let max_n_el = $derived(
240
- all_entries.reduce((max, entry) => Math.max(max, get_arity(entry)), 1),
241
- )
242
-
243
- // Sortable HTML cell with a hidden data-sort-value for HeatmapTable sorting
244
- const sort_span = (sort_val: number | string, display: string, attrs = ``) =>
245
- `<span data-sort-value="${sort_val}"${attrs ? ` ${attrs}` : ``}>${display}</span>`
246
-
247
- // Escape HTML special chars to prevent XSS when rendering user-supplied strings via {@html}
248
- const escape_html = (str: string): string =>
249
- str
250
- .replace(/&/g, `&amp;`)
251
- .replace(/</g, `&lt;`)
252
- .replace(/>/g, `&gt;`)
253
- .replace(/"/g, `&quot;`)
254
- .replace(/'/g, `&#39;`)
255
- const unescape_html = (str: string, max_rounds = 5): string => {
256
- let decoded = str
257
- for (let round_idx = 0; round_idx < max_rounds; round_idx++) {
258
- const next_decoded = decoded
259
- .replace(/&amp;/g, `&`)
260
- .replace(/&lt;/g, `<`)
261
- .replace(/&gt;/g, `>`)
262
- .replace(/&quot;/g, `"`)
263
- .replace(/&#39;/g, `'`)
264
- if (next_decoded === decoded) break
265
- decoded = next_decoded
266
- }
267
- return decoded
268
- }
269
- // Convert legacy/html formula strings like Fe<sub>2</sub>O<sub>3</sub> back to plain
270
- // stoichiometric input before parsing/reordering.
271
- const normalize_formula_markup = (formula: string): string =>
272
- unescape_html(formula)
273
- .replaceAll(/<sub>\s*([^<]+?)\s*<\/sub>/gi, `$1`)
274
- .replaceAll(/<[^>]+>/g, ``)
275
- .replaceAll(/\s+/g, ``)
276
- const sanitize_href = (href: string | null | undefined): string | null => {
277
- const trimmed_href = href?.trim()
278
- if (!trimmed_href) return null
279
- const lower_href = trimmed_href.toLowerCase()
280
- const blocked_schemes = [`javascript:`, `data:`, `vbscript:`]
281
- if (blocked_schemes.some((scheme) => lower_href.startsWith(scheme))) return null
282
- return trimmed_href
283
- }
284
- // Serialize reduced composition to a stable string key for polymorph counting
285
- const composition_key = (comp: Record<string, number>): string =>
286
- get_alphabetical_formula(get_reduced_formula(comp), true, ``)
287
-
288
- // Count polymorphs per reduced formula across all entries
289
- let polymorph_counts = $derived.by(() => {
290
- const counts = new SvelteMap<string, number>()
291
- for (const entry of all_entries) {
292
- const key = composition_key(entry.composition)
293
- counts.set(key, (counts.get(key) ?? 0) + 1)
294
- }
295
- return counts
296
- })
297
- let poly_formulas = $derived(
298
- [...polymorph_counts.entries()]
299
- .filter(([, count]) => count > 1)
300
- .sort(([, count_a], [, count_b]) => count_b - count_a),
301
- )
302
- let has_polymorphs = $derived(poly_formulas.length > 0)
303
- let active_formula_filter = $derived.by(() => {
304
- if (!formula_filter || !has_polymorphs) return ``
305
- return poly_formulas.some(([formula]) => formula === formula_filter)
306
- ? formula_filter
307
- : ``
308
- })
309
- $effect(() => {
310
- if (formula_filter && formula_filter !== active_formula_filter) {
311
- formula_filter = ``
312
- }
313
- })
314
-
315
- // Build table rows and a WeakMap from row→entry for the click handler
316
- let { table_data, entry_by_row } = $derived.by(() => {
317
- const map = new WeakMap<RowData, ConvexHullEntry>()
318
- const rows = visible_entries.map((entry, idx) => {
319
- const n_atoms = Object.values(entry.composition).reduce(
320
- (sum, count) => sum + count,
321
- 0,
322
- )
323
- const on_hull = is_on_hull(entry)
324
- const formula_source = entry.reduced_formula ?? entry.name ??
325
- get_alphabetical_formula(entry.composition, true, ``)
326
- const normalized_formula = normalize_formula_markup(formula_source)
327
- const formatted_formula = get_electro_neg_formula(normalized_formula)
328
- const formula_html = formatted_formula || escape_html(normalized_formula)
329
- // Match by entry_id or common data fields (mat_id, structure_id)
330
- // since entry_id may be wrapped in HTML (e.g. <a> tags)
331
- const entry_data = entry.data as Record<string, unknown> | undefined
332
- const is_highlighted = !!(highlighted_entry_id && (
333
- entry.entry_id === highlighted_entry_id ||
334
- entry_data?.mat_id === highlighted_entry_id ||
335
- entry_data?.structure_id === highlighted_entry_id
336
- ))
337
- const row: RowData = {
338
- '#': sort_span(idx + 1, `${idx + 1}`),
339
- Formula: on_hull ? `<strong>${formula_html}</strong>` : formula_html,
340
- 'E<sub>hull</sub>': entry.e_above_hull ?? null,
341
- 'E<sub>form</sub>': entry.e_form_per_atom ?? entry.energy_per_atom ?? null,
342
- }
343
- if (has_raw) row[`E<sub>raw</sub>`] = entry.energy_per_atom
344
- if (has_ids) {
345
- const safe_href = sanitize_href(entry_href?.(entry))
346
- const safe_id = entry.entry_id ? escape_html(entry.entry_id) : undefined
347
- row.ID = safe_href && safe_id
348
- ? `<a href="${
349
- escape_html(safe_href)
350
- }" target="_blank" rel="noopener">${safe_id}</a>`
351
- : safe_id
352
- }
353
- if (has_polymorphs) {
354
- const comp_key = composition_key(entry.composition)
355
- const poly_count = polymorph_counts.get(comp_key) ?? 1
356
- row.Poly = poly_count
357
- }
358
- row[`N<sub>el</sub>`] = get_arity(entry)
359
- row[`N<sub>at</sub>`] = n_atoms
360
- // Highlight row for current material
361
- if (is_highlighted) {
362
- row.style =
363
- `background: color-mix(in srgb, var(--hull-stable-color, #22c55e) 15%, transparent)`
364
- }
365
- map.set(row, entry)
366
- return row
367
- })
368
- return { table_data: rows, entry_by_row: map }
369
- })
370
-
371
- function handle_row_click(_event: KeyboardEvent | MouseEvent, row: RowData): void {
372
- const entry = entry_by_row.get(row)
373
- if (entry) on_entry_click?.(entry)
374
- }
375
-
376
- let table_columns: Label[] = $derived(
377
- [
378
- { label: `#`, color_scale: null, description: `Row number` },
379
- { label: `Formula`, color_scale: null },
380
- {
381
- label: `E<sub>hull</sub>`,
382
- better: `lower`,
383
- color_scale: `interpolateRdYlGn`,
384
- format: `.4f`,
385
- description: `Energy above convex hull (eV/atom)`,
386
- },
387
- {
388
- label: `E<sub>form</sub>`,
389
- better: `lower`,
390
- color_scale: `interpolateBlues`,
391
- format: `.4f`,
392
- description: `Formation energy (eV/atom)`,
393
- },
394
- ...(has_raw
395
- ? [{
396
- label: `E<sub>raw</sub>`,
397
- color_scale: `interpolateCool` as const,
398
- format: `.4f`,
399
- description: `Raw energy per atom (eV/atom)`,
400
- }]
401
- : []),
402
- ...(has_ids
403
- ? [{ label: `ID`, color_scale: null, description: `Entry identifier` }]
404
- : []),
405
- ...(has_polymorphs
406
- ? [{
407
- label: `Poly`,
408
- color_scale: null,
409
- description: `Number of polymorphs (same reduced formula)`,
410
- }]
411
- : []),
412
- {
413
- label: `N<sub>el</sub>`,
414
- color_scale: null,
415
- description: `Number of elements`,
416
- },
417
- {
418
- label: `N<sub>at</sub>`,
419
- color_scale: null,
420
- format: `d`,
421
- description: `Number of atoms in unit cell`,
422
- },
423
- ] satisfies Label[],
424
- )
425
-
426
- const html_to_text = (val: unknown): string => {
427
- if (val == null) return ``
428
- if (typeof val !== `string`) return String(val)
429
- const temp_el = document.createElement(`div`)
430
- temp_el.innerHTML = val
431
- return temp_el.textContent?.trim() ?? ``
432
- }
433
- const csv_escape = (val: string): string =>
434
- /[",\n]/.test(val) ? `"${val.replaceAll(`"`, `""`)}"` : val
435
- const get_export_filename = (format: `csv` | `json`): string => {
436
- const system = (phase_stats?.chemical_system ?? `convex-hull-stats`)
437
- .toLowerCase()
438
- .replaceAll(/\s+/g, `-`)
439
- return `${system}.${format}`
440
- }
441
- const build_export_rows = () => {
442
- const column_labels = table_columns.map((col) => col.label)
443
- return table_data.map((row) =>
444
- Object.fromEntries(
445
- column_labels.map((label) => [html_to_text(label), html_to_text(row[label])]),
446
- )
447
- )
448
- }
449
- const download_file = (
450
- content: string,
451
- filename: string,
452
- mime_type: string,
453
- ): void => {
454
- const blob = new Blob([content], { type: mime_type })
455
- const object_url = URL.createObjectURL(blob)
456
- const link_el = document.createElement(`a`)
457
- link_el.href = object_url
458
- link_el.download = filename
459
- document.body.append(link_el)
460
- link_el.click()
461
- link_el.remove()
462
- URL.revokeObjectURL(object_url)
463
- }
464
- function export_table(format: `csv` | `json`): void {
465
- const rows = build_export_rows()
466
- if (format === `json`) {
467
- download_file(
468
- JSON.stringify(rows, null, 2),
469
- get_export_filename(`json`),
470
- `application/json;charset=utf-8`,
471
- )
472
- return
473
- }
474
- const headers = rows.length > 0 ? Object.keys(rows[0]) : []
475
- const csv_lines = [
476
- headers.map(csv_escape).join(`,`),
477
- ...rows.map((row) =>
478
- headers.map((header) => csv_escape(row[header] ?? ``)).join(`,`)
479
- ),
480
- ]
481
- download_file(
482
- csv_lines.join(`\n`),
483
- get_export_filename(`csv`),
484
- `text/csv;charset=utf-8`,
485
- )
486
- }
487
- </script>
488
-
489
- {#snippet stats_panel()}
490
- {#each pane_data as section, sec_idx (sec_idx)}
491
- {#if sec_idx > 0}<hr />{/if}
492
- <section>
493
- {#if section.title}
494
- <h5>{@html sanitize_html(section.title)}</h5>
495
- {/if}
496
- {#each section.items as item (item.key ?? item.label)}
497
- {@const { key, label, value } = item}
498
- <div
499
- class="clickable stat-item"
500
- data-testid={key ? `pd-${key}` : undefined}
501
- title="Click to copy: {label}: {value}"
502
- onclick={() => copy_to_clipboard(item.label, String(item.value), key ?? item.label)}
503
- role="button"
504
- tabindex="0"
505
- onkeydown={(event) =>
506
- handle_copy_keydown(
507
- event,
508
- item.label,
509
- String(item.value),
510
- key ?? item.label,
511
- )}
512
- >
513
- <span>{@html sanitize_html(label)}:</span>
514
- <span>{@html sanitize_html(value)}</span>
515
- {#if key && copied_items.has(key)}
516
- <Icon
517
- icon="Check"
518
- style="color: var(--success-color, #10b981); width: 12px; height: 12px"
519
- class="copy-checkmark"
520
- />
521
- {/if}
522
- </div>
523
- {/each}
524
-
525
- {#if sec_idx === 0 && subsystem_coverage}
526
- <div
527
- class="clickable stat-item subsystem-coverage-row"
528
- data-testid="pd-binary-subsystem-coverage"
529
- title="Click to copy: Binary subsystem coverage: {subsystem_coverage_summary ?? ``}"
530
- onclick={() =>
531
- copy_to_clipboard(
532
- `Binary subsystem coverage`,
533
- subsystem_coverage_summary ?? ``,
534
- `binary-subsystem-coverage`,
535
- )}
536
- role="button"
537
- tabindex="0"
538
- onkeydown={(event) =>
539
- handle_copy_keydown(
540
- event,
541
- `Binary subsystem coverage`,
542
- subsystem_coverage_summary ?? ``,
543
- `binary-subsystem-coverage`,
544
- )}
545
- >
546
- <span class="subsystem-label"
547
- >Binary subsystem coverage ({subsystem_coverage.length} pairs)</span>
548
- <span class="subsystem-chips">
549
- {#each subsystem_coverage as { pair, count } (pair)}
550
- <span class="subsystem-chip" class:has-entries={count > 0}>
551
- <span class="pair">{pair}</span>
552
- <span class="count">{count}</span>
553
- </span>
554
- {/each}
555
- </span>
556
- {#if copied_items.has(`binary-subsystem-coverage`)}
557
- <Icon
558
- icon="Check"
559
- style="color: var(--success-color, #10b981); width: 12px; height: 12px"
560
- class="copy-checkmark"
561
- />
562
- {/if}
563
- </div>
564
- {/if}
565
-
566
- {#if section.title === `E<sub>form</sub> distribution` &&
567
- e_form_data[0].y.length > 0}
568
- <Histogram
569
- {...histogram_props}
570
- series={e_form_data}
571
- x_axis={{ label: ``, format: `.2f` }}
572
- bar={{ color: `steelblue`, opacity: 0.7 }}
573
- />
574
- {/if}
575
-
576
- {#if section.title === `E<sub>above hull</sub> distribution` &&
577
- hull_distance_data[0].y.length > 0}
578
- <Histogram
579
- {...histogram_props}
580
- series={hull_distance_data}
581
- x_axis={{ label: ``, format: `.2f`, range: [0, null] }}
582
- bar={{ color: `coral`, opacity: 0.7 }}
583
- />
584
- {/if}
585
- </section>
586
- {/each}
587
- {/snippet}
588
-
589
- {#snippet table_panel()}
590
- <div class="table-filters">
591
- {#if max_n_el > 2}
592
- <label>
593
- Min N<sub>el</sub>:
594
- <select bind:value={min_n_elements}>
595
- {#each Array.from({ length: max_n_el }, (_, idx) => idx + 1) as nel (nel)}
596
- <option value={nel}>{nel}{nel === 1 ? ` (all)` : ``}</option>
597
- {/each}
598
- </select>
599
- </label>
600
- {/if}
601
- {#if has_polymorphs}
602
- <label>
603
- Polymorphs:
604
- <select bind:value={formula_filter}>
605
- <option value="">all</option>
606
- {#each poly_formulas as [formula, count] (formula)}
607
- <option value={formula}>{formula} ({count})</option>
608
- {/each}
609
- </select>
610
- </label>
611
- {/if}
612
- <span class="filter-count">{visible_entries.length} entries</span>
613
- <span class="filter-spacer"></span>
614
- <div class="export-actions">
615
- <button
616
- class="icon-btn"
617
- class:active={show_export_dropdown}
618
- title="Export"
619
- onclick={() => show_export_dropdown = !show_export_dropdown}
620
- >
621
- <Icon icon="Export" style="width: 14px" />
622
- </button>
623
- {#if show_export_dropdown}
624
- <div class="export-dropdown">
625
- <button
626
- class="dropdown-option"
627
- onclick={() => {
628
- export_table(`csv`)
629
- show_export_dropdown = false
630
- }}
631
- >
632
- <Icon icon="Download" style="width: 12px" /> CSV
633
- </button>
634
- <button
635
- class="dropdown-option"
636
- onclick={() => {
637
- export_table(`json`)
638
- show_export_dropdown = false
639
- }}
640
- >
641
- <Icon icon="Download" style="width: 12px" /> JSON
642
- </button>
643
- </div>
644
- {/if}
645
- </div>
646
- </div>
647
- <HeatmapTable
648
- data={table_data}
649
- columns={table_columns}
650
- initial_sort={{ column: `E<sub>hull</sub>`, direction: `asc` }}
651
- scroll_style={table_scroll_style}
652
- style="width: 100%"
653
- root_style={table_root_style}
654
- onrowclick={on_entry_click ? handle_row_click : undefined}
655
- export_data={false}
656
- />
657
- {/snippet}
658
-
659
- {#if layout === `side-by-side`}
660
- <div {...rest} class="convex-hull-stats side-by-side {rest.class ?? ``}">
661
- <div class="stats-pane">
662
- {@render stats_panel()}
663
- </div>
664
- <div class="table-pane">
665
- {@render table_panel()}
666
- </div>
667
- </div>
668
- {:else}
669
- <div {...rest} class="convex-hull-stats {rest.class ?? ``}">
670
- <div class="view-toggle">
671
- <button class:active={view_mode === `stats`} onclick={() => view_mode = `stats`}>
672
- Stats
673
- </button>
674
- <button class:active={view_mode === `table`} onclick={() => view_mode = `table`}>
675
- Table
676
- </button>
677
- </div>
678
- {#if view_mode === `stats`}
679
- {@render stats_panel()}
680
- {:else}
681
- {@render table_panel()}
682
- {/if}
683
- </div>
684
- {/if}
685
-
686
- <style>
687
- .convex-hull-stats {
688
- background: var(--hull-stats-bg, var(--hull-bg));
689
- border-radius: var(--hull-border-radius, var(--border-radius, 3pt));
690
- box-sizing: border-box;
691
- max-width: 100%;
692
- overflow: hidden;
693
- padding: var(--hull-stats-padding, 1em);
694
- }
695
- .convex-hull-stats.side-by-side {
696
- display: flex;
697
- gap: var(--hull-stats-gap, 1.5em);
698
- align-items: stretch;
699
- width: fit-content;
700
- max-width: 100%;
701
- margin-inline: auto;
702
- }
703
- .stats-pane {
704
- flex: 0 0 auto;
705
- width: fit-content;
706
- min-width: var(--hull-stats-pane-min-width, 200px);
707
- max-width: var(--hull-stats-pane-max-width, 320px);
708
- }
709
- .table-pane {
710
- flex: 1 1 0;
711
- max-width: 100%;
712
- min-height: var(--hull-stats-table-height, calc(var(--hull-stats-table-row-height, 2.35rem) * 10 + var(--hull-stats-table-header-height, 3.5rem)));
713
- min-width: 0;
714
- overflow: auto;
715
- display: flex;
716
- flex-direction: column;
717
- }
718
- .convex-hull-stats :global(tbody tr[onclick]) {
719
- cursor: pointer;
720
- }
721
- section div {
722
- display: flex;
723
- justify-content: space-between;
724
- gap: 6pt;
725
- padding: 1pt;
726
- line-height: 1.5;
727
- }
728
- section div.clickable {
729
- cursor: pointer;
730
- position: relative;
731
- padding: 0 3pt;
732
- }
733
- section div:hover {
734
- background: var(--pane-bg-hover);
735
- border-radius: 3pt;
736
- }
737
- section :global(.copy-checkmark) {
738
- position: absolute;
739
- top: 50%;
740
- right: 3pt;
741
- transform: translateY(-50%);
742
- background: var(--pane-bg);
743
- border-radius: 50%;
744
- animation: fade-in 0.1s ease-out;
745
- }
746
- @keyframes fade-in {
747
- 0% {
748
- opacity: 0;
749
- }
750
- }
751
- .stat-item span:first-child {
752
- color: var(--text-color-muted, light-dark(#666, #bbb));
753
- }
754
- section h5 {
755
- margin: 0 0 6px 0;
756
- }
757
- .view-toggle {
758
- display: flex;
759
- margin-bottom: 8pt;
760
- max-width: 100%;
761
- min-width: 0;
762
- }
763
- .view-toggle button {
764
- display: inline-flex;
765
- align-items: center;
766
- justify-content: center;
767
- flex: 1;
768
- min-width: 0;
769
- padding: 2pt 8pt;
770
- border: 1px solid
771
- var(--hull-stats-border-color, color-mix(in srgb, currentColor 20%, transparent));
772
- background: transparent;
773
- color: inherit;
774
- cursor: pointer;
775
- font-size: 0.85em;
776
- text-align: center;
777
- }
778
- .view-toggle button:first-child {
779
- border-radius: 4pt 0 0 4pt;
780
- }
781
- .view-toggle button:last-child {
782
- border-radius: 0 4pt 4pt 0;
783
- border-left: none;
784
- }
785
- .view-toggle button.active {
786
- background: var(
787
- --hull-stats-toggle-active-bg,
788
- light-dark(rgba(0, 0, 0, 0.1), rgba(255, 255, 255, 0.15))
789
- );
790
- font-weight: 500;
791
- }
792
- .table-filters {
793
- display: flex;
794
- align-items: center;
795
- flex-wrap: wrap;
796
- gap: 0.75em;
797
- margin-bottom: 6pt;
798
- font-size: 0.85em;
799
- label {
800
- display: flex;
801
- align-items: center;
802
- gap: 0.4em;
803
- sub {
804
- margin-left: -0.2em;
805
- font-size: 0.72em;
806
- line-height: 0;
807
- vertical-align: baseline;
808
- position: relative;
809
- top: 0.33em;
810
- }
811
- }
812
- select {
813
- padding: 2pt 4pt;
814
- border: 1px solid
815
- var(--hull-stats-border-color, color-mix(in srgb, currentColor 20%, transparent));
816
- border-radius: 3pt;
817
- background: transparent;
818
- color: inherit;
819
- font-size: inherit;
820
- }
821
- }
822
- .filter-spacer {
823
- flex: 1 1 auto;
824
- }
825
- .export-actions {
826
- position: relative;
827
- .icon-btn {
828
- padding: 2pt 6pt;
829
- border: 1px solid
830
- var(--hull-stats-border-color, color-mix(in srgb, currentColor 20%, transparent));
831
- border-radius: 3pt;
832
- background: transparent;
833
- color: inherit;
834
- cursor: pointer;
835
- display: inline-flex;
836
- align-items: center;
837
- justify-content: center;
838
- }
839
- .icon-btn:hover {
840
- background: color-mix(in srgb, currentColor 8%, transparent);
841
- }
842
- .icon-btn.active {
843
- background: color-mix(in srgb, currentColor 12%, transparent);
844
- }
845
- }
846
- .export-dropdown {
847
- position: absolute;
848
- right: 0;
849
- top: calc(100% + 4px);
850
- display: flex;
851
- flex-direction: column;
852
- min-width: 88px;
853
- padding: 3pt;
854
- border: 1px solid
855
- var(--hull-stats-border-color, color-mix(in srgb, currentColor 20%, transparent));
856
- border-radius: 4pt;
857
- background: var(--page-bg, Canvas);
858
- z-index: 4;
859
- box-shadow: 0 2px 8px color-mix(in srgb, black 20%, transparent);
860
- .dropdown-option {
861
- display: inline-flex;
862
- align-items: center;
863
- gap: 5px;
864
- border: none;
865
- border-radius: 3pt;
866
- background: transparent;
867
- color: inherit;
868
- cursor: pointer;
869
- text-align: left;
870
- padding: 3pt 6pt;
871
- }
872
- .dropdown-option:hover {
873
- background: color-mix(in srgb, currentColor 8%, transparent);
874
- }
875
- }
876
- .table-pane :global(.control-buttons) {
877
- display: none;
878
- margin: 0;
879
- }
880
- .filter-count {
881
- color: var(--text-color-muted, light-dark(#666, #bbb));
882
- font-size: 0.9em;
883
- }
884
- .subsystem-coverage-row {
885
- flex-wrap: wrap;
886
- gap: 4pt 1em;
887
- justify-content: flex-start;
888
- .subsystem-label {
889
- color: var(--text-color-muted, light-dark(#666, #bbb));
890
- font-size: 0.9em;
891
- }
892
- .subsystem-chips {
893
- display: flex;
894
- flex-wrap: wrap;
895
- gap: 4pt;
896
- }
897
- }
898
- .subsystem-chip {
899
- display: inline-flex;
900
- align-items: center;
901
- gap: 0;
902
- padding: 1pt 5pt;
903
- border-radius: 3pt;
904
- font-size: 0.78em;
905
- line-height: 1.2;
906
- background: color-mix(in srgb, currentColor 5%, transparent);
907
- color: var(--text-color-muted, light-dark(#666, #bbb));
908
- .pair {
909
- font-weight: 500;
910
- }
911
- .count {
912
- margin-left: 3pt;
913
- font-size: 0.9em;
914
- font-weight: 600;
915
- color: color-mix(in srgb, currentColor 70%, transparent);
916
- }
917
- }
918
- .subsystem-chip.has-entries {
919
- background: color-mix(in srgb, var(--hull-stable-color, #22c55e) 15%, transparent);
920
- color: inherit;
921
- }
922
- </style>