matterviz 0.3.6 → 0.3.7

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 (863) hide show
  1. package/dist/EmptyState.svelte.d.ts +9 -0
  2. package/dist/FilePicker.svelte +360 -0
  3. package/dist/FilePicker.svelte.d.ts +17 -0
  4. package/dist/Icon.svelte.d.ts +13 -0
  5. package/dist/MillerIndexInput.svelte +66 -0
  6. package/dist/MillerIndexInput.svelte.d.ts +7 -0
  7. package/dist/api/mp.d.ts +6 -0
  8. package/dist/api/mp.js +22 -0
  9. package/dist/api/optimade.d.ts +45 -0
  10. package/dist/api/optimade.js +135 -0
  11. package/dist/brillouin/BrillouinZone.svelte +549 -0
  12. package/dist/brillouin/BrillouinZone.svelte.d.ts +83 -0
  13. package/dist/brillouin/BrillouinZoneControls.svelte +144 -0
  14. package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +17 -0
  15. package/dist/brillouin/BrillouinZoneExportPane.svelte +146 -0
  16. package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +15 -0
  17. package/dist/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  18. package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +13 -0
  19. package/dist/brillouin/BrillouinZoneScene.svelte +476 -0
  20. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +48 -0
  21. package/dist/brillouin/BrillouinZoneTooltip.svelte +92 -0
  22. package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +8 -0
  23. package/dist/brillouin/compute.d.ts +17 -0
  24. package/dist/brillouin/compute.js +426 -0
  25. package/dist/brillouin/index.d.ts +8 -0
  26. package/dist/brillouin/index.js +7 -0
  27. package/dist/brillouin/types.d.ts +43 -0
  28. package/dist/brillouin/types.js +1 -0
  29. package/dist/chempot-diagram/ChemPotDiagram.svelte +327 -0
  30. package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +13 -0
  31. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  32. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +16 -0
  33. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  34. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +16 -0
  35. package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +7 -0
  36. package/dist/chempot-diagram/async-compute.svelte.d.ts +3 -0
  37. package/dist/chempot-diagram/async-compute.svelte.js +78 -0
  38. package/dist/chempot-diagram/chempot-worker.d.ts +1 -0
  39. package/dist/chempot-diagram/chempot-worker.js +11 -0
  40. package/dist/chempot-diagram/color.d.ts +10 -0
  41. package/dist/chempot-diagram/color.js +32 -0
  42. package/dist/chempot-diagram/compute.d.ts +48 -0
  43. package/dist/chempot-diagram/compute.js +806 -0
  44. package/dist/chempot-diagram/index.d.ts +6 -0
  45. package/dist/chempot-diagram/index.js +6 -0
  46. package/dist/chempot-diagram/pointer.d.ts +16 -0
  47. package/dist/chempot-diagram/pointer.js +40 -0
  48. package/dist/chempot-diagram/temperature.d.ts +15 -0
  49. package/dist/chempot-diagram/temperature.js +34 -0
  50. package/dist/chempot-diagram/types.d.ts +81 -0
  51. package/dist/chempot-diagram/types.js +28 -0
  52. package/dist/colors/index.d.ts +47 -0
  53. package/dist/colors/index.js +203 -0
  54. package/dist/composition/BarChart.svelte +297 -0
  55. package/dist/composition/BarChart.svelte.d.ts +39 -0
  56. package/dist/composition/BubbleChart.svelte +218 -0
  57. package/dist/composition/BubbleChart.svelte.d.ts +28 -0
  58. package/dist/composition/Composition.svelte +165 -0
  59. package/dist/composition/Composition.svelte.d.ts +15 -0
  60. package/dist/composition/Formula.svelte +268 -0
  61. package/dist/composition/Formula.svelte.d.ts +19 -0
  62. package/dist/composition/FormulaFilter.svelte +1257 -0
  63. package/dist/composition/FormulaFilter.svelte.d.ts +51 -0
  64. package/dist/composition/PieChart.svelte +323 -0
  65. package/dist/composition/PieChart.svelte.d.ts +37 -0
  66. package/dist/composition/format.d.ts +15 -0
  67. package/dist/composition/format.js +109 -0
  68. package/dist/composition/index.d.ts +20 -0
  69. package/dist/composition/index.js +14 -0
  70. package/dist/composition/parse.d.ts +56 -0
  71. package/dist/composition/parse.js +474 -0
  72. package/dist/constants.d.ts +29 -0
  73. package/dist/constants.js +99 -0
  74. package/dist/controls.d.ts +14 -0
  75. package/dist/controls.js +30 -0
  76. package/dist/convex-hull/ConvexHull.svelte +157 -0
  77. package/dist/convex-hull/ConvexHull.svelte.d.ts +13 -0
  78. package/dist/convex-hull/ConvexHull2D.svelte +825 -0
  79. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +11 -0
  80. package/dist/convex-hull/ConvexHull3D.svelte +1801 -0
  81. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +8 -0
  82. package/dist/convex-hull/ConvexHull4D.svelte +1398 -0
  83. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +8 -0
  84. package/dist/convex-hull/ConvexHullControls.svelte +535 -0
  85. package/dist/convex-hull/ConvexHullControls.svelte.d.ts +48 -0
  86. package/dist/convex-hull/ConvexHullInfoPane.svelte +125 -0
  87. package/dist/convex-hull/ConvexHullInfoPane.svelte.d.ts +20 -0
  88. package/dist/convex-hull/ConvexHullStats.svelte +929 -0
  89. package/dist/convex-hull/ConvexHullStats.svelte.d.ts +17 -0
  90. package/dist/convex-hull/ConvexHullTooltip.svelte +131 -0
  91. package/dist/convex-hull/ConvexHullTooltip.svelte.d.ts +33 -0
  92. package/dist/convex-hull/GasPressureControls.svelte +247 -0
  93. package/dist/convex-hull/GasPressureControls.svelte.d.ts +11 -0
  94. package/dist/convex-hull/StructurePopup.svelte +151 -0
  95. package/dist/convex-hull/StructurePopup.svelte.d.ts +18 -0
  96. package/dist/convex-hull/TemperatureSlider.svelte.d.ts +8 -0
  97. package/dist/convex-hull/barycentric-coords.d.ts +18 -0
  98. package/dist/convex-hull/barycentric-coords.js +182 -0
  99. package/dist/convex-hull/demo-temperature.d.ts +6 -0
  100. package/dist/convex-hull/demo-temperature.js +40 -0
  101. package/dist/convex-hull/gas-thermodynamics.d.ts +16 -0
  102. package/dist/convex-hull/gas-thermodynamics.js +314 -0
  103. package/dist/convex-hull/helpers.d.ts +114 -0
  104. package/dist/convex-hull/helpers.js +710 -0
  105. package/dist/convex-hull/index.d.ts +119 -0
  106. package/dist/convex-hull/index.js +58 -0
  107. package/dist/convex-hull/thermodynamics.d.ts +67 -0
  108. package/dist/convex-hull/thermodynamics.js +1752 -0
  109. package/dist/convex-hull/types.d.ts +162 -0
  110. package/dist/convex-hull/types.js +36 -0
  111. package/dist/coordination/CoordinationBarPlot.svelte +311 -0
  112. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +30 -0
  113. package/dist/coordination/calc-coordination.d.ts +15 -0
  114. package/dist/coordination/calc-coordination.js +63 -0
  115. package/dist/coordination/index.d.ts +8 -0
  116. package/dist/coordination/index.js +7 -0
  117. package/dist/effects.svelte.d.ts +12 -0
  118. package/dist/effects.svelte.js +37 -0
  119. package/dist/element/BohrAtom.svelte.d.ts +20 -0
  120. package/dist/element/ElementHeading.svelte +26 -0
  121. package/dist/element/ElementHeading.svelte.d.ts +8 -0
  122. package/dist/element/ElementPhoto.svelte +57 -0
  123. package/dist/element/ElementPhoto.svelte.d.ts +9 -0
  124. package/dist/element/ElementStats.svelte +80 -0
  125. package/dist/element/ElementStats.svelte.d.ts +8 -0
  126. package/dist/element/ElementTile.svelte +484 -0
  127. package/dist/element/ElementTile.svelte.d.ts +29 -0
  128. package/dist/element/Nucleus.svelte.d.ts +17 -0
  129. package/dist/element/data.d.ts +2 -0
  130. package/dist/element/data.js +2 -0
  131. package/dist/element/index.d.ts +8 -0
  132. package/dist/element/index.js +7 -0
  133. package/dist/element/types.d.ts +57 -0
  134. package/dist/element/types.js +1 -0
  135. package/dist/feedback/ClickFeedback.svelte +58 -0
  136. package/dist/feedback/ClickFeedback.svelte.d.ts +12 -0
  137. package/dist/feedback/DragOverlay.svelte +42 -0
  138. package/dist/feedback/DragOverlay.svelte.d.ts +7 -0
  139. package/dist/feedback/Spinner.svelte.d.ts +7 -0
  140. package/dist/feedback/StatusMessage.svelte.d.ts +9 -0
  141. package/dist/feedback/index.d.ts +4 -0
  142. package/dist/feedback/index.js +4 -0
  143. package/dist/fermi-surface/FermiSlice.svelte +189 -0
  144. package/dist/fermi-surface/FermiSlice.svelte.d.ts +24 -0
  145. package/dist/fermi-surface/FermiSurface.svelte +600 -0
  146. package/dist/fermi-surface/FermiSurface.svelte.d.ts +83 -0
  147. package/dist/fermi-surface/FermiSurfaceControls.svelte +448 -0
  148. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +35 -0
  149. package/dist/fermi-surface/FermiSurfaceScene.svelte +794 -0
  150. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +50 -0
  151. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  152. package/dist/fermi-surface/FermiSurfaceTooltip.svelte.d.ts +8 -0
  153. package/dist/fermi-surface/compute.d.ts +5 -0
  154. package/dist/fermi-surface/compute.js +538 -0
  155. package/dist/fermi-surface/constants.d.ts +9 -0
  156. package/dist/fermi-surface/constants.js +27 -0
  157. package/dist/fermi-surface/export.d.ts +5 -0
  158. package/dist/fermi-surface/export.js +50 -0
  159. package/dist/fermi-surface/index.d.ts +12 -0
  160. package/dist/fermi-surface/index.js +13 -0
  161. package/dist/fermi-surface/marching-cubes.d.ts +2 -0
  162. package/dist/fermi-surface/marching-cubes.js +2 -0
  163. package/dist/fermi-surface/parse.d.ts +2 -0
  164. package/dist/fermi-surface/parse.js +491 -0
  165. package/dist/fermi-surface/symmetry.d.ts +3 -0
  166. package/dist/fermi-surface/symmetry.js +46 -0
  167. package/dist/fermi-surface/types.d.ts +110 -0
  168. package/dist/fermi-surface/types.js +4 -0
  169. package/dist/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  170. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +110 -0
  171. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  172. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +30 -0
  173. package/dist/heatmap-matrix/index.d.ts +53 -0
  174. package/dist/heatmap-matrix/index.js +100 -0
  175. package/dist/heatmap-matrix/shared.d.ts +2 -0
  176. package/dist/heatmap-matrix/shared.js +4 -0
  177. package/dist/icons.d.ts +569 -0
  178. package/dist/icons.js +648 -0
  179. package/dist/index.d.ts +39 -0
  180. package/dist/index.js +39 -0
  181. package/dist/io/decompress.d.ts +11 -0
  182. package/dist/io/decompress.js +74 -0
  183. package/dist/io/export.d.ts +16 -0
  184. package/dist/io/export.js +316 -0
  185. package/dist/io/fetch.d.ts +5 -0
  186. package/dist/io/fetch.js +39 -0
  187. package/dist/io/file-drop.d.ts +7 -0
  188. package/dist/io/file-drop.js +43 -0
  189. package/dist/io/index.d.ts +7 -0
  190. package/dist/io/index.js +6 -0
  191. package/dist/io/is-binary.d.ts +1 -0
  192. package/dist/io/is-binary.js +20 -0
  193. package/dist/io/types.d.ts +8 -0
  194. package/dist/io/types.js +1 -0
  195. package/dist/io/url-drop.d.ts +2 -0
  196. package/dist/io/url-drop.js +123 -0
  197. package/dist/isosurface/Isosurface.svelte +285 -0
  198. package/dist/isosurface/Isosurface.svelte.d.ts +8 -0
  199. package/dist/isosurface/IsosurfaceControls.svelte +277 -0
  200. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +9 -0
  201. package/dist/isosurface/index.d.ts +5 -0
  202. package/dist/isosurface/index.js +6 -0
  203. package/dist/isosurface/parse.d.ts +6 -0
  204. package/dist/isosurface/parse.js +553 -0
  205. package/dist/isosurface/slice.d.ts +11 -0
  206. package/dist/isosurface/slice.js +140 -0
  207. package/dist/isosurface/types.d.ts +56 -0
  208. package/dist/isosurface/types.js +227 -0
  209. package/dist/labels.d.ts +53 -0
  210. package/dist/labels.js +277 -0
  211. package/dist/layout/FullscreenToggle.svelte +50 -0
  212. package/dist/layout/FullscreenToggle.svelte.d.ts +7 -0
  213. package/dist/layout/InfoCard.svelte +120 -0
  214. package/dist/layout/InfoCard.svelte.d.ts +21 -0
  215. package/dist/layout/InfoTag.svelte +185 -0
  216. package/dist/layout/InfoTag.svelte.d.ts +19 -0
  217. package/dist/layout/PropertyFilter.svelte +246 -0
  218. package/dist/layout/PropertyFilter.svelte.d.ts +24 -0
  219. package/dist/layout/SettingsSection.svelte +148 -0
  220. package/dist/layout/SettingsSection.svelte.d.ts +17 -0
  221. package/dist/layout/SubpageGrid.svelte +82 -0
  222. package/dist/layout/SubpageGrid.svelte.d.ts +14 -0
  223. package/dist/layout/fullscreen.d.ts +9 -0
  224. package/dist/layout/fullscreen.js +53 -0
  225. package/dist/layout/index.d.ts +10 -0
  226. package/dist/layout/index.js +8 -0
  227. package/dist/layout/json-tree/JsonNode.svelte +548 -0
  228. package/dist/layout/json-tree/JsonNode.svelte.d.ts +11 -0
  229. package/dist/layout/json-tree/JsonTree.svelte +1230 -0
  230. package/dist/layout/json-tree/JsonTree.svelte.d.ts +6 -0
  231. package/dist/layout/json-tree/JsonValue.svelte.d.ts +9 -0
  232. package/dist/layout/json-tree/index.d.ts +3 -0
  233. package/dist/layout/json-tree/index.js +3 -0
  234. package/dist/layout/json-tree/types.d.ts +74 -0
  235. package/dist/layout/json-tree/types.js +2 -0
  236. package/dist/layout/json-tree/utils.d.ts +29 -0
  237. package/dist/layout/json-tree/utils.js +641 -0
  238. package/dist/marching-cubes.d.ts +14 -0
  239. package/dist/marching-cubes.js +540 -0
  240. package/dist/math.d.ts +101 -0
  241. package/dist/math.js +905 -0
  242. package/dist/overlays/ContextMenu.svelte +162 -0
  243. package/dist/overlays/ContextMenu.svelte.d.ts +25 -0
  244. package/dist/overlays/CopyButton.svelte +45 -0
  245. package/dist/overlays/CopyButton.svelte.d.ts +8 -0
  246. package/dist/overlays/DragControlTab.svelte +98 -0
  247. package/dist/overlays/DragControlTab.svelte.d.ts +8 -0
  248. package/dist/overlays/DraggablePane.svelte +487 -0
  249. package/dist/overlays/DraggablePane.svelte.d.ts +36 -0
  250. package/dist/overlays/InfoPaneCards.svelte +149 -0
  251. package/dist/overlays/InfoPaneCards.svelte.d.ts +22 -0
  252. package/dist/overlays/index.d.ts +3 -0
  253. package/dist/overlays/index.js +3 -0
  254. package/dist/periodic-table/PeriodicTable.svelte +469 -0
  255. package/dist/periodic-table/PeriodicTable.svelte.d.ts +55 -0
  256. package/dist/periodic-table/PeriodicTableControls.svelte +557 -0
  257. package/dist/periodic-table/PeriodicTableControls.svelte.d.ts +24 -0
  258. package/dist/periodic-table/PropertySelect.svelte +37 -0
  259. package/dist/periodic-table/PropertySelect.svelte.d.ts +13 -0
  260. package/dist/periodic-table/TableInset.svelte.d.ts +9 -0
  261. package/dist/periodic-table/index.d.ts +10 -0
  262. package/dist/periodic-table/index.js +4 -0
  263. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  264. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +44 -0
  265. package/dist/phase-diagram/PhaseDiagramControls.svelte +444 -0
  266. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +30 -0
  267. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  268. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +15 -0
  269. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  270. package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +19 -0
  271. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  272. package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +16 -0
  273. package/dist/phase-diagram/TdbInfoPanel.svelte +203 -0
  274. package/dist/phase-diagram/TdbInfoPanel.svelte.d.ts +12 -0
  275. package/dist/phase-diagram/build-diagram.d.ts +11 -0
  276. package/dist/phase-diagram/build-diagram.js +160 -0
  277. package/dist/phase-diagram/colors.d.ts +35 -0
  278. package/dist/phase-diagram/colors.js +51 -0
  279. package/dist/phase-diagram/diagram-input.d.ts +29 -0
  280. package/dist/phase-diagram/diagram-input.js +3 -0
  281. package/dist/phase-diagram/index.d.ts +13 -0
  282. package/dist/phase-diagram/index.js +11 -0
  283. package/dist/phase-diagram/parse.d.ts +55 -0
  284. package/dist/phase-diagram/parse.js +272 -0
  285. package/dist/phase-diagram/svg-to-diagram.d.ts +2 -0
  286. package/dist/phase-diagram/svg-to-diagram.js +867 -0
  287. package/dist/phase-diagram/types.d.ts +93 -0
  288. package/dist/phase-diagram/types.js +1 -0
  289. package/dist/phase-diagram/utils.d.ts +118 -0
  290. package/dist/phase-diagram/utils.js +604 -0
  291. package/dist/plot/AxisLabel.svelte +51 -0
  292. package/dist/plot/AxisLabel.svelte.d.ts +16 -0
  293. package/dist/plot/BarPlot.svelte +2113 -0
  294. package/dist/plot/BarPlot.svelte.d.ts +84 -0
  295. package/dist/plot/BarPlotControls.svelte +66 -0
  296. package/dist/plot/BarPlotControls.svelte.d.ts +18 -0
  297. package/dist/plot/BinnedScatterPlot.svelte +1114 -0
  298. package/dist/plot/BinnedScatterPlot.svelte.d.ts +66 -0
  299. package/dist/plot/ColorBar.svelte +721 -0
  300. package/dist/plot/ColorBar.svelte.d.ts +31 -0
  301. package/dist/plot/ColorScaleSelect.svelte +54 -0
  302. package/dist/plot/ColorScaleSelect.svelte.d.ts +15 -0
  303. package/dist/plot/ElementScatter.svelte +63 -0
  304. package/dist/plot/ElementScatter.svelte.d.ts +14 -0
  305. package/dist/plot/FillArea.svelte.d.ts +21 -0
  306. package/dist/plot/Histogram.svelte +1558 -0
  307. package/dist/plot/Histogram.svelte.d.ts +50 -0
  308. package/dist/plot/HistogramControls.svelte +212 -0
  309. package/dist/plot/HistogramControls.svelte.d.ts +22 -0
  310. package/dist/plot/InteractiveAxisLabel.svelte +96 -0
  311. package/dist/plot/InteractiveAxisLabel.svelte.d.ts +14 -0
  312. package/dist/plot/Line.svelte +84 -0
  313. package/dist/plot/Line.svelte.d.ts +15 -0
  314. package/dist/plot/PlotAxis.svelte +169 -0
  315. package/dist/plot/PlotAxis.svelte.d.ts +24 -0
  316. package/dist/plot/PlotControls.svelte +537 -0
  317. package/dist/plot/PlotControls.svelte.d.ts +4 -0
  318. package/dist/plot/PlotLegend.svelte +569 -0
  319. package/dist/plot/PlotLegend.svelte.d.ts +29 -0
  320. package/dist/plot/PlotTooltip.svelte +67 -0
  321. package/dist/plot/PlotTooltip.svelte.d.ts +17 -0
  322. package/dist/plot/PortalSelect.svelte +253 -0
  323. package/dist/plot/PortalSelect.svelte.d.ts +16 -0
  324. package/dist/plot/ReferenceLine.svelte.d.ts +20 -0
  325. package/dist/plot/ReferenceLine3D.svelte +156 -0
  326. package/dist/plot/ReferenceLine3D.svelte.d.ts +14 -0
  327. package/dist/plot/ReferencePlane.svelte +175 -0
  328. package/dist/plot/ReferencePlane.svelte.d.ts +14 -0
  329. package/dist/plot/ScatterPlot.svelte +2778 -0
  330. package/dist/plot/ScatterPlot.svelte.d.ts +96 -0
  331. package/dist/plot/ScatterPlot3D.svelte +529 -0
  332. package/dist/plot/ScatterPlot3D.svelte.d.ts +95 -0
  333. package/dist/plot/ScatterPlot3DControls.svelte +437 -0
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  677. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +0 -184
  678. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +0 -391
  679. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +0 -203
  680. package/dist/src/lib/phase-diagram/build-diagram.ts +0 -186
  681. package/dist/src/lib/phase-diagram/colors.ts +0 -58
  682. package/dist/src/lib/phase-diagram/diagram-input.ts +0 -40
  683. package/dist/src/lib/phase-diagram/index.ts +0 -13
  684. package/dist/src/lib/phase-diagram/parse.ts +0 -348
  685. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +0 -1023
  686. package/dist/src/lib/phase-diagram/types.ts +0 -144
  687. package/dist/src/lib/phase-diagram/utils.ts +0 -775
  688. package/dist/src/lib/plot/AxisLabel.svelte +0 -51
  689. package/dist/src/lib/plot/BarPlot.svelte +0 -2113
  690. package/dist/src/lib/plot/BarPlotControls.svelte +0 -66
  691. package/dist/src/lib/plot/BinnedScatterPlot.svelte +0 -1114
  692. package/dist/src/lib/plot/ColorBar.svelte +0 -721
  693. package/dist/src/lib/plot/ColorScaleSelect.svelte +0 -54
  694. package/dist/src/lib/plot/ElementScatter.svelte +0 -63
  695. package/dist/src/lib/plot/Histogram.svelte +0 -1558
  696. package/dist/src/lib/plot/HistogramControls.svelte +0 -212
  697. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +0 -96
  698. package/dist/src/lib/plot/Line.svelte +0 -84
  699. package/dist/src/lib/plot/PlotAxis.svelte +0 -169
  700. package/dist/src/lib/plot/PlotControls.svelte +0 -537
  701. package/dist/src/lib/plot/PlotLegend.svelte +0 -569
  702. package/dist/src/lib/plot/PlotTooltip.svelte +0 -67
  703. package/dist/src/lib/plot/PortalSelect.svelte +0 -253
  704. package/dist/src/lib/plot/ReferenceLine3D.svelte +0 -156
  705. package/dist/src/lib/plot/ReferencePlane.svelte +0 -175
  706. package/dist/src/lib/plot/ScatterPlot.svelte +0 -2778
  707. package/dist/src/lib/plot/ScatterPlot3D.svelte +0 -529
  708. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +0 -437
  709. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +0 -912
  710. package/dist/src/lib/plot/ScatterPlotControls.svelte +0 -306
  711. package/dist/src/lib/plot/ScatterPoint.svelte +0 -182
  712. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +0 -293
  713. package/dist/src/lib/plot/Surface3D.svelte +0 -197
  714. package/dist/src/lib/plot/ZeroLines.svelte +0 -97
  715. package/dist/src/lib/plot/ZoomRect.svelte +0 -23
  716. package/dist/src/lib/plot/adaptive-density.ts +0 -316
  717. package/dist/src/lib/plot/auto-place.ts +0 -184
  718. package/dist/src/lib/plot/axis-utils.ts +0 -122
  719. package/dist/src/lib/plot/binned-scatter-types.ts +0 -83
  720. package/dist/src/lib/plot/data-cleaning.ts +0 -1069
  721. package/dist/src/lib/plot/data-transform.ts +0 -69
  722. package/dist/src/lib/plot/defaults.ts +0 -9
  723. package/dist/src/lib/plot/fill-utils.ts +0 -494
  724. package/dist/src/lib/plot/hover-lock.svelte.ts +0 -60
  725. package/dist/src/lib/plot/index.ts +0 -53
  726. package/dist/src/lib/plot/interactions.ts +0 -119
  727. package/dist/src/lib/plot/layout.ts +0 -425
  728. package/dist/src/lib/plot/reference-line.ts +0 -426
  729. package/dist/src/lib/plot/scales.ts +0 -654
  730. package/dist/src/lib/plot/svg.ts +0 -23
  731. package/dist/src/lib/plot/types.ts +0 -1144
  732. package/dist/src/lib/plot/utils/label-placement.ts +0 -541
  733. package/dist/src/lib/plot/utils/series-visibility.ts +0 -140
  734. package/dist/src/lib/plot/utils.ts +0 -11
  735. package/dist/src/lib/rdf/RdfPlot.svelte +0 -247
  736. package/dist/src/lib/rdf/calc-rdf.ts +0 -167
  737. package/dist/src/lib/rdf/index.ts +0 -27
  738. package/dist/src/lib/sanitize.ts +0 -126
  739. package/dist/src/lib/settings.ts +0 -1479
  740. package/dist/src/lib/spectral/Bands.svelte +0 -1040
  741. package/dist/src/lib/spectral/BandsAndDos.svelte +0 -134
  742. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +0 -252
  743. package/dist/src/lib/spectral/Dos.svelte +0 -697
  744. package/dist/src/lib/spectral/helpers.ts +0 -1381
  745. package/dist/src/lib/spectral/index.ts +0 -8
  746. package/dist/src/lib/spectral/types.ts +0 -112
  747. package/dist/src/lib/state.svelte.ts +0 -64
  748. package/dist/src/lib/structure/Arrow.svelte +0 -72
  749. package/dist/src/lib/structure/AtomLegend.svelte +0 -815
  750. package/dist/src/lib/structure/Bond.svelte +0 -140
  751. package/dist/src/lib/structure/CanvasTooltip.svelte +0 -33
  752. package/dist/src/lib/structure/CellSelect.svelte +0 -349
  753. package/dist/src/lib/structure/Cylinder.svelte +0 -45
  754. package/dist/src/lib/structure/Lattice.svelte +0 -196
  755. package/dist/src/lib/structure/Structure.svelte +0 -2248
  756. package/dist/src/lib/structure/StructureControls.svelte +0 -1273
  757. package/dist/src/lib/structure/StructureExportPane.svelte +0 -252
  758. package/dist/src/lib/structure/StructureInfoPane.svelte +0 -737
  759. package/dist/src/lib/structure/StructureScene.svelte +0 -2255
  760. package/dist/src/lib/structure/atom-properties.ts +0 -316
  761. package/dist/src/lib/structure/bond-order-perception.ts +0 -447
  762. package/dist/src/lib/structure/bonding.ts +0 -944
  763. package/dist/src/lib/structure/export.ts +0 -861
  764. package/dist/src/lib/structure/index.ts +0 -291
  765. package/dist/src/lib/structure/label-placement.ts +0 -130
  766. package/dist/src/lib/structure/measure.ts +0 -45
  767. package/dist/src/lib/structure/parse.ts +0 -1705
  768. package/dist/src/lib/structure/partial-occupancy.ts +0 -183
  769. package/dist/src/lib/structure/pbc.ts +0 -164
  770. package/dist/src/lib/structure/supercell.ts +0 -226
  771. package/dist/src/lib/structure/validation.ts +0 -11
  772. package/dist/src/lib/symmetry/SymmetryStats.svelte +0 -226
  773. package/dist/src/lib/symmetry/WyckoffTable.svelte +0 -120
  774. package/dist/src/lib/symmetry/cell-transform.ts +0 -118
  775. package/dist/src/lib/symmetry/index.ts +0 -348
  776. package/dist/src/lib/symmetry/spacegroups.ts +0 -404
  777. package/dist/src/lib/table/HeatmapTable.svelte +0 -1833
  778. package/dist/src/lib/table/ToggleMenu.svelte +0 -385
  779. package/dist/src/lib/table/index.ts +0 -139
  780. package/dist/src/lib/theme/ThemeControl.svelte +0 -53
  781. package/dist/src/lib/theme/index.ts +0 -107
  782. package/dist/src/lib/time.ts +0 -71
  783. package/dist/src/lib/tooltip/TooltipContent.svelte +0 -58
  784. package/dist/src/lib/tooltip/index.ts +0 -2
  785. package/dist/src/lib/tooltip/types.ts +0 -13
  786. package/dist/src/lib/trajectory/Trajectory.svelte +0 -1545
  787. package/dist/src/lib/trajectory/TrajectoryError.svelte +0 -128
  788. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +0 -357
  789. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +0 -313
  790. package/dist/src/lib/trajectory/constants.ts +0 -7
  791. package/dist/src/lib/trajectory/extract.ts +0 -196
  792. package/dist/src/lib/trajectory/format-detect.ts +0 -96
  793. package/dist/src/lib/trajectory/frame-reader.ts +0 -456
  794. package/dist/src/lib/trajectory/helpers.ts +0 -217
  795. package/dist/src/lib/trajectory/index.ts +0 -218
  796. package/dist/src/lib/trajectory/parse/ase.ts +0 -109
  797. package/dist/src/lib/trajectory/parse/hdf5.ts +0 -173
  798. package/dist/src/lib/trajectory/parse/index.ts +0 -411
  799. package/dist/src/lib/trajectory/parse/lammps.ts +0 -215
  800. package/dist/src/lib/trajectory/parse/vasp.ts +0 -102
  801. package/dist/src/lib/trajectory/parse/xyz.ts +0 -143
  802. package/dist/src/lib/trajectory/plotting.ts +0 -599
  803. package/dist/src/lib/trajectory/types.ts +0 -13
  804. package/dist/src/lib/utils.ts +0 -56
  805. package/dist/src/lib/xrd/XrdPlot.svelte +0 -615
  806. package/dist/src/lib/xrd/broadening.ts +0 -130
  807. package/dist/src/lib/xrd/calc-xrd.ts +0 -397
  808. package/dist/src/lib/xrd/index.ts +0 -38
  809. package/dist/src/lib/xrd/parse.ts +0 -858
  810. package/dist/webview.js +0 -29421
  811. package/icon.png +0 -0
  812. package/matterviz-0.3.2.vsix +0 -0
  813. package/matterviz-0.3.4.vsix +0 -0
  814. package/matterviz-0.3.5.vsix +0 -0
  815. package/scripts/sync-config.ts +0 -101
  816. package/src/declarations.d.ts +0 -2
  817. package/src/extension.ts +0 -972
  818. package/src/node-io.ts +0 -65
  819. package/src/types.ts +0 -17
  820. package/src/webview/JsonBrowser.svelte +0 -1079
  821. package/src/webview/PlotPanel.svelte +0 -346
  822. package/src/webview/detect.ts +0 -444
  823. package/src/webview/main.ts +0 -764
  824. package/src/webview/plot-utils.ts +0 -250
  825. package/test-fixtures/all-viz-types.json.gz +0 -0
  826. package/test-fixtures/plot-demo-data.json.gz +0 -0
  827. package/tests/detect.test.ts +0 -604
  828. package/tests/extension.test.ts +0 -2041
  829. package/tests/node-io.test.ts +0 -39
  830. package/tests/plot-utils.test.ts +0 -302
  831. package/tests/vite-plugin-json-gz.test.ts +0 -114
  832. package/tests/vscode-mock.ts +0 -18
  833. package/tests/webview.test.ts +0 -231
  834. package/tsconfig.json +0 -20
  835. package/vite-plugin-json-gz.ts +0 -29
  836. package/vite.config.ts +0 -34
  837. package/vite.extension.config.ts +0 -34
  838. /package/dist/{src/lib/EmptyState.svelte → EmptyState.svelte} +0 -0
  839. /package/dist/{src/lib/Icon.svelte → Icon.svelte} +0 -0
  840. /package/dist/{src/lib/app.css → app.css} +0 -0
  841. /package/dist/{src/lib/chempot-diagram → chempot-diagram}/ChemPotScene3D.svelte +0 -0
  842. /package/dist/{src/lib/colors → colors}/alloy-colors.json +0 -0
  843. /package/dist/{src/lib/colors → colors}/dark-mode-colors.json +0 -0
  844. /package/dist/{src/lib/colors → colors}/jmol-colors.json +0 -0
  845. /package/dist/{src/lib/colors → colors}/muted-colors.json +0 -0
  846. /package/dist/{src/lib/colors → colors}/pastel-colors.json +0 -0
  847. /package/dist/{src/lib/colors → colors}/vesta-colors.json +0 -0
  848. /package/dist/{src/lib/convex-hull → convex-hull}/TemperatureSlider.svelte +0 -0
  849. /package/dist/{src/lib/element → element}/BohrAtom.svelte +0 -0
  850. /package/dist/{src/lib/element → element}/Nucleus.svelte +0 -0
  851. /package/dist/{src/lib/element → element}/data.json +0 -0
  852. /package/dist/{src/lib/element → element}/data.json.gz +0 -0
  853. /package/dist/{src/lib/element → element}/data.json.gz.d.ts +0 -0
  854. /package/dist/{src/lib/element → element}/data.schema.json +0 -0
  855. /package/dist/{src/lib/element-image-urls.json → element-image-urls.json} +0 -0
  856. /package/dist/{src/lib/feedback → feedback}/Spinner.svelte +0 -0
  857. /package/dist/{src/lib/feedback → feedback}/StatusMessage.svelte +0 -0
  858. /package/dist/{src/lib/layout → layout}/json-tree/JsonValue.svelte +0 -0
  859. /package/dist/{src/lib/periodic-table → periodic-table}/TableInset.svelte +0 -0
  860. /package/dist/{src/lib/plot → plot}/FillArea.svelte +0 -0
  861. /package/dist/{src/lib/plot → plot}/ReferenceLine.svelte +0 -0
  862. /package/dist/{src/lib/theme → theme}/themes.mjs +0 -0
  863. /package/dist/{src/lib/xrd → xrd}/atomic_scattering_params.json +0 -0
@@ -0,0 +1,825 @@
1
+ <script lang="ts">
2
+ import type { D3InterpolateName } from '../colors'
3
+ import type { CompositionType } from '../composition'
4
+ import { normalize_show_controls } from '../controls'
5
+ import { sanitize_html } from '../sanitize'
6
+ import type { ElementSymbol } from '../element'
7
+ import { ClickFeedback, DragOverlay } from '../feedback'
8
+ import Icon from '../Icon.svelte'
9
+ import type { D3SymbolName } from '../labels'
10
+ import { symbol_map } from '../labels'
11
+ import { set_fullscreen_bg, setup_fullscreen_effect } from '../layout'
12
+ import type {
13
+ AxisConfig,
14
+ PointStyle,
15
+ ScatterHandlerEvent,
16
+ ScatterHandlerProps,
17
+ UserContentProps,
18
+ } from '../plot'
19
+ import { ScatterPlot } from '../plot'
20
+ import { DEFAULTS } from '../settings'
21
+ import type { AnyStructure } from '../structure'
22
+ import { SvelteMap } from 'svelte/reactivity'
23
+ import ConvexHullControls from './ConvexHullControls.svelte'
24
+ import ConvexHullInfoPane from './ConvexHullInfoPane.svelte'
25
+ import ConvexHullTooltip from './ConvexHullTooltip.svelte'
26
+ import GasPressureControls from './GasPressureControls.svelte'
27
+ import * as helpers from './helpers'
28
+ import type { BaseConvexHullProps } from './index'
29
+ import { CONVEX_HULL_STYLE, default_controls, default_hull_config } from './index'
30
+ import StructurePopup from './StructurePopup.svelte'
31
+ import TemperatureSlider from './TemperatureSlider.svelte'
32
+ import * as thermo from './thermodynamics'
33
+ import type {
34
+ ConvexHullEntry,
35
+ HighlightStyle,
36
+ HoverData3D,
37
+ PhaseData,
38
+ } from './types'
39
+ import { compute_hull_stability, is_unary_entry } from './helpers'
40
+
41
+ // Binary convex hull rendered as energy vs composition (x in [0, 1])
42
+ let {
43
+ entries = [],
44
+ controls = {},
45
+ config = {},
46
+ on_point_click,
47
+ on_point_hover,
48
+ fullscreen = $bindable(DEFAULTS.convex_hull.binary.fullscreen),
49
+ enable_info_pane = true,
50
+ wrapper = $bindable(),
51
+ label_threshold = 50,
52
+ show_stable = $bindable(DEFAULTS.convex_hull.binary.show_stable),
53
+ show_unstable = $bindable(DEFAULTS.convex_hull.binary.show_unstable),
54
+ color_mode = $bindable(DEFAULTS.convex_hull.binary.color_mode),
55
+ color_scale = $bindable(
56
+ DEFAULTS.convex_hull.binary.color_scale as D3InterpolateName,
57
+ ),
58
+ info_pane_open = $bindable(DEFAULTS.convex_hull.binary.info_pane_open),
59
+ legend_pane_open = $bindable(DEFAULTS.convex_hull.binary.legend_pane_open),
60
+ max_hull_dist_show_phases = $bindable(
61
+ DEFAULTS.convex_hull.binary.max_hull_dist_show_phases,
62
+ ),
63
+ max_hull_dist_show_labels = $bindable(
64
+ DEFAULTS.convex_hull.binary.max_hull_dist_show_labels,
65
+ ),
66
+ show_stable_labels = $bindable(DEFAULTS.convex_hull.binary.show_stable_labels),
67
+ show_unstable_labels = $bindable(
68
+ DEFAULTS.convex_hull.binary.show_unstable_labels,
69
+ ),
70
+ on_file_drop,
71
+ enable_click_selection = true,
72
+ enable_structure_preview = true,
73
+ energy_source_mode = $bindable(`precomputed`),
74
+ phase_stats = $bindable(null),
75
+ display = $bindable({ x_grid: false, y_grid: false }),
76
+ stable_entries = $bindable([]),
77
+ unstable_entries = $bindable([]),
78
+ highlighted_entries = $bindable([]),
79
+ highlight_style = {},
80
+ x_axis = {},
81
+ y_axis = {},
82
+ selected_entry = $bindable(null),
83
+ temperature = $bindable(),
84
+ interpolate_temperature = true,
85
+ max_interpolation_gap = 500,
86
+ gas_config,
87
+ gas_pressures = $bindable({}),
88
+ children,
89
+ tooltip: custom_tooltip,
90
+ ...rest
91
+ }: BaseConvexHullProps<ConvexHullEntry> & {
92
+ highlight_style?: HighlightStyle
93
+ x_axis?: AxisConfig
94
+ y_axis?: AxisConfig
95
+ } = $props()
96
+
97
+ const merged_controls = $derived({ ...default_controls, ...controls })
98
+ const controls_config = $derived(normalize_show_controls(merged_controls.show))
99
+ const merged_config = $derived({
100
+ ...default_hull_config,
101
+ point_size: 6, // Binary diagrams use slightly smaller points
102
+ ...config,
103
+ colors: { ...default_hull_config.colors, ...config.colors },
104
+ margin: { t: 40, r: 40, b: 60, l: 60, ...config.margin },
105
+ })
106
+
107
+ // Merge highlight style with defaults (consistent with 3D/4D)
108
+ const merged_highlight_style = $derived(
109
+ helpers.merge_highlight_style(highlight_style),
110
+ )
111
+
112
+ // Helper to check if entry is highlighted
113
+ const is_highlighted = (entry: ConvexHullEntry): boolean =>
114
+ helpers.is_entry_highlighted(entry, highlighted_entries)
115
+
116
+ // Temperature-dependent free energy support
117
+ const { has_temp_data, available_temperatures } = $derived(
118
+ helpers.analyze_temperature_data(entries),
119
+ )
120
+
121
+ // Initialize or reset temperature when it's undefined or no longer valid
122
+ $effect(() => {
123
+ if (
124
+ has_temp_data &&
125
+ available_temperatures.length > 0 &&
126
+ (temperature === undefined || !available_temperatures.includes(temperature))
127
+ ) temperature = available_temperatures[0]
128
+ })
129
+
130
+ // Filter entries by temperature when in temperature mode
131
+ const temp_filtered_entries = $derived(
132
+ has_temp_data && temperature !== undefined
133
+ ? helpers.filter_entries_at_temperature(entries, temperature, {
134
+ interpolate: interpolate_temperature,
135
+ max_interpolation_gap,
136
+ })
137
+ : entries,
138
+ )
139
+
140
+ // Gas-dependent chemical potential support (corrections based on T, P)
141
+ const {
142
+ entries: gas_corrected_entries,
143
+ analysis: gas_analysis,
144
+ merged_config: merged_gas_config,
145
+ } = $derived(
146
+ helpers.get_gas_corrected_entries(
147
+ temp_filtered_entries,
148
+ gas_config,
149
+ gas_pressures,
150
+ temperature ?? helpers.DEFAULT_GAS_TEMP,
151
+ ),
152
+ )
153
+
154
+ let { // Compute energy mode information
155
+ has_precomputed_e_form,
156
+ has_precomputed_hull,
157
+ can_compute_e_form,
158
+ can_compute_hull,
159
+ energy_mode,
160
+ unary_refs,
161
+ } = $derived(
162
+ helpers.compute_energy_mode_info(
163
+ gas_corrected_entries,
164
+ thermo.find_lowest_energy_unary_refs,
165
+ energy_source_mode,
166
+ ),
167
+ )
168
+
169
+ const effective_entries = $derived(
170
+ helpers.get_effective_entries(
171
+ gas_corrected_entries,
172
+ energy_mode,
173
+ unary_refs,
174
+ thermo.compute_e_form_per_atom,
175
+ ),
176
+ )
177
+
178
+ // Process data and element set
179
+ const pd_data = $derived(thermo.process_hull_entries(effective_entries))
180
+
181
+ const polymorph_stats_map = $derived(
182
+ helpers.compute_all_polymorph_stats(effective_entries),
183
+ ) // Pre-compute polymorph stats once for O(1) tooltip lookups
184
+
185
+ const elements = $derived.by(() => {
186
+ if (pd_data.elements.length > 2) {
187
+ console.error(
188
+ `ConvexHull2D: Dataset contains ${pd_data.elements.length} elements, but binary diagrams require exactly 2. Found: [${
189
+ pd_data.elements.join(`, `)
190
+ }]`,
191
+ )
192
+ return []
193
+ }
194
+ return pd_data.elements
195
+ })
196
+
197
+ // Coordinate computation ----------------------------------------------------
198
+ function compute_binary_coordinates(
199
+ raw_entries: PhaseData[],
200
+ elems: ElementSymbol[],
201
+ ): ConvexHullEntry[] {
202
+ if (elems.length !== 2) return []
203
+ const [el1, el2] = elems
204
+ const coords: ConvexHullEntry[] = []
205
+ for (const entry of raw_entries) {
206
+ // Require formation energy per atom to place along y
207
+ const e_form = entry.e_form_per_atom
208
+ if (typeof e_form !== `number`) continue
209
+ const total = Object.values(entry.composition).reduce((sum, amount) => sum + amount, 0)
210
+ if (total <= 0) continue
211
+ const frac_b = (entry.composition[el2] || 0) / total
212
+ const is_element = is_unary_entry(entry)
213
+ coords.push({ ...entry, x: frac_b, y: e_form, z: 0, is_element })
214
+ }
215
+ // Ensure elemental references at x=0 and x=1 with y=0 to close the hull
216
+ for (const [element, x_coord] of [
217
+ [el1, 0],
218
+ [el2, 1],
219
+ ] as const) {
220
+ if (coords.some((entry) => entry.is_element && entry.x === x_coord)) continue
221
+ coords.push({
222
+ composition: { [element]: 1 } as CompositionType,
223
+ energy: 0,
224
+ entry_id: `synthetic-element:${element}`,
225
+ x: x_coord,
226
+ y: 0,
227
+ z: 0,
228
+ is_element: true,
229
+ })
230
+ }
231
+ return coords
232
+ }
233
+
234
+ const coords_entries = $derived.by(() => {
235
+ if (elements.length !== 2) return []
236
+ try {
237
+ return compute_binary_coordinates(pd_data.entries, elements)
238
+ } catch (error) {
239
+ console.error(`Error computing binary coordinates:`, error)
240
+ return []
241
+ }
242
+ })
243
+
244
+ // Compute hull and enrich entries with e_above_hull (before filtering)
245
+ const { all_enriched_entries, hull_points } = $derived.by(() => {
246
+ if (coords_entries.length === 0) {
247
+ return { all_enriched_entries: [], hull_points: [] }
248
+ }
249
+
250
+ // Build lower hull input: one minimum-energy point per composition x.
251
+ // Excluded entries don't participate in hull construction.
252
+ const min_y_by_x = new SvelteMap<number, number>()
253
+ for (const entry of coords_entries) {
254
+ if (entry.exclude_from_hull) continue
255
+ const current_min_y = min_y_by_x.get(entry.x)
256
+ if (current_min_y === undefined || entry.y < current_min_y) {
257
+ min_y_by_x.set(entry.x, entry.y)
258
+ }
259
+ }
260
+
261
+ const hull_input = [...min_y_by_x].map(([x_coord, min_y]) => ({
262
+ x: x_coord,
263
+ y: min_y,
264
+ }))
265
+ const computed_hull_points = thermo.compute_lower_hull_2d(hull_input)
266
+
267
+ const enriched_entries = coords_entries.map((entry) => {
268
+ const y_hull = thermo.interpolate_hull_2d(computed_hull_points, entry.x)
269
+ const raw_dist = y_hull == null ? 0 : entry.y - y_hull
270
+ return { ...entry, ...compute_hull_stability(raw_dist, entry.exclude_from_hull) }
271
+ })
272
+ return { all_enriched_entries: enriched_entries, hull_points: computed_hull_points }
273
+ })
274
+
275
+ // Auto threshold: show all for few entries, use default for many, interpolate between
276
+ const max_hull_dist_in_data = $derived(
277
+ helpers.calc_max_hull_dist_in_data(all_enriched_entries),
278
+ )
279
+ const auto_default_threshold = $derived(helpers.compute_auto_hull_dist_threshold(
280
+ all_enriched_entries.length,
281
+ max_hull_dist_in_data,
282
+ DEFAULTS.convex_hull.binary.max_hull_dist_show_phases,
283
+ ))
284
+
285
+ const next_auto_threshold = helpers.auto_threshold_reset(
286
+ DEFAULTS.convex_hull.binary.max_hull_dist_show_phases,
287
+ )
288
+ $effect(() => {
289
+ max_hull_dist_show_phases = next_auto_threshold(
290
+ entries,
291
+ max_hull_dist_show_phases,
292
+ auto_default_threshold,
293
+ ) ?? max_hull_dist_show_phases
294
+ })
295
+
296
+ // Filter by threshold; visibility is a view predicate, not entry state.
297
+ const plot_entries = $derived(
298
+ all_enriched_entries.filter((entry) =>
299
+ helpers.entry_is_stable(entry) ||
300
+ (entry.e_above_hull ?? 0) <= max_hull_dist_show_phases
301
+ ),
302
+ )
303
+
304
+ // Update bindable entries arrays when plot_entries change (single pass)
305
+ $effect(() => {
306
+ const stable: ConvexHullEntry[] = []
307
+ const unstable: ConvexHullEntry[] = []
308
+ for (const entry of plot_entries) {
309
+ if (helpers.entry_is_stable(entry)) stable.push(entry)
310
+ else unstable.push(entry)
311
+ }
312
+ stable_entries = stable
313
+ unstable_entries = unstable
314
+ })
315
+
316
+ let reset_counter = $state(0)
317
+ // Drag and drop state (to match 3D/4D components)
318
+ let drag_over = $state(false)
319
+ // Copy feedback state
320
+ let copy_feedback = $state({ visible: false, position: { x: 0, y: 0 } })
321
+
322
+ // Structure popup state
323
+ let structure_popup = $state<{
324
+ open: boolean
325
+ structure: AnyStructure | null
326
+ entry: ConvexHullEntry | null
327
+ place_right: boolean
328
+ }>({
329
+ open: false,
330
+ structure: null,
331
+ entry: null,
332
+ place_right: true,
333
+ })
334
+
335
+ // Axis mapping helpers ------------------------------------------------------
336
+ const x_domain = $derived<[number, number]>([0, 1])
337
+ const y_domain = $derived.by((): [number, number] => {
338
+ const ys = plot_entries.map((entry) => entry.y)
339
+ if (ys.length === 0) return [-1, 0]
340
+ const min_y_data = Math.min(...ys)
341
+ const max_y_data = Math.max(...ys)
342
+ const span = Math.max(1e-9, max_y_data - min_y_data)
343
+ const pad = 0.05 * span
344
+ return [min_y_data - pad, max_y_data + pad]
345
+ })
346
+
347
+ // Build ScatterPlot series --------------------------------------------------
348
+
349
+ // Map MarkerSymbol to D3SymbolName (type-safe via symbol_map lookup)
350
+ const marker_to_d3_symbol = (marker?: string): D3SymbolName | undefined => {
351
+ if (!marker) return undefined
352
+ const name = marker.charAt(0).toUpperCase() + marker.slice(1)
353
+ return name in symbol_map ? (name as D3SymbolName) : undefined
354
+ }
355
+
356
+ // Pre-compute visible entries to avoid redundant filtering
357
+ const visible_entries = $derived(helpers.visible_entries(
358
+ plot_entries,
359
+ show_stable,
360
+ show_unstable,
361
+ ))
362
+
363
+ const scatter_points_series = $derived.by(() => {
364
+ const is_energy_mode = color_mode === `energy`
365
+ const count = visible_entries.length
366
+
367
+ // Single pass: extract x, y, color_values, and point_style simultaneously
368
+ const x_vals: number[] = Array(count)
369
+ const y_vals: number[] = Array(count)
370
+ const color_values: number[] = is_energy_mode ? Array(count) : []
371
+ const point_style: PointStyle[] = Array(count)
372
+
373
+ for (let idx = 0; idx < count; idx++) {
374
+ const entry = visible_entries[idx]
375
+ x_vals[idx] = entry.x
376
+ y_vals[idx] = entry.y
377
+ if (is_energy_mode) color_values[idx] = entry.e_above_hull ?? 0
378
+
379
+ const is_stable = helpers.entry_is_stable(entry)
380
+ const base_radius = entry.size || (is_stable ? 6 : 4)
381
+ const hl = is_highlighted(entry) ? merged_highlight_style : null
382
+
383
+ point_style[idx] = {
384
+ fill: hl && (hl.effect === `color` || hl.effect === `both`)
385
+ ? hl.color
386
+ : is_energy_mode
387
+ ? undefined
388
+ : merged_config.colors?.[is_stable ? `stable` : `unstable`],
389
+ stroke: is_stable ? `#ffffff` : `#000000`,
390
+ radius: hl && (hl.effect === `size` || hl.effect === `both`)
391
+ ? base_radius * hl.size_multiplier
392
+ : base_radius,
393
+ symbol_type: marker_to_d3_symbol(entry.marker),
394
+ is_highlighted: !!hl,
395
+ highlight_effect: hl?.effect,
396
+ highlight_color: hl?.color,
397
+ }
398
+ }
399
+
400
+ return {
401
+ x: x_vals,
402
+ y: y_vals,
403
+ metadata: visible_entries,
404
+ markers: `points` as const,
405
+ point_style,
406
+ ...(is_energy_mode ? { color_values } : {}),
407
+ }
408
+ })
409
+
410
+ const hull_segments_series = $derived.by(() => {
411
+ if (!merged_config.show_hull || hull_points.length < 2) return []
412
+ const segments = []
413
+ for (let idx = 0; idx < hull_points.length - 1; idx++) {
414
+ const p1 = hull_points[idx]
415
+ const p2 = hull_points[idx + 1]
416
+ segments.push({
417
+ x: [p1.x, p2.x] as const,
418
+ y: [p1.y, p2.y] as const,
419
+ markers: `line` as const,
420
+ line_style: {
421
+ stroke: CONVEX_HULL_STYLE.structure_line.color,
422
+ stroke_width: CONVEX_HULL_STYLE.structure_line.line_width,
423
+ line_dash: `${CONVEX_HULL_STYLE.structure_line.dash[0]},${
424
+ CONVEX_HULL_STYLE.structure_line.dash[1]
425
+ }`,
426
+ },
427
+ })
428
+ }
429
+ return segments
430
+ })
431
+
432
+ const scatter_series = $derived([scatter_points_series, ...hull_segments_series])
433
+
434
+ // Map selected_entry to ScatterPlot point index (series_idx: 0 = points series).
435
+ // current_entry() keeps selections pointing at the current plot entry object.
436
+ const selected_scatter_point = $derived.by(() => {
437
+ const entry = selected_entry
438
+ if (!entry) return null
439
+ const idx = visible_entries.findIndex((vis_entry) => vis_entry === entry)
440
+ return idx >= 0 ? { series_idx: 0, point_idx: idx } : null
441
+ })
442
+
443
+ // Convex hull statistics - compute internally and expose via bindable prop
444
+ $effect(() => {
445
+ phase_stats = thermo.get_convex_hull_stats(plot_entries, elements, 3)
446
+ })
447
+
448
+ function extract_structure_from_entry(
449
+ entry: ConvexHullEntry,
450
+ ): AnyStructure | null {
451
+ if (!entry.entry_id) return null
452
+ const orig_entry = entries.find((ent) => ent.entry_id === entry.entry_id)
453
+ return orig_entry?.structure as AnyStructure || null
454
+ }
455
+
456
+ function reset_all() {
457
+ fullscreen = DEFAULTS.convex_hull.binary.fullscreen
458
+ info_pane_open = DEFAULTS.convex_hull.binary.info_pane_open
459
+ legend_pane_open = DEFAULTS.convex_hull.binary.legend_pane_open
460
+ color_mode = DEFAULTS.convex_hull.binary.color_mode
461
+ color_scale = DEFAULTS.convex_hull.binary.color_scale as D3InterpolateName
462
+ show_stable = DEFAULTS.convex_hull.binary.show_stable
463
+ show_unstable = DEFAULTS.convex_hull.binary.show_unstable
464
+ show_stable_labels = DEFAULTS.convex_hull.binary.show_stable_labels
465
+ show_unstable_labels = DEFAULTS.convex_hull.binary.show_unstable_labels
466
+ // Use auto-computed threshold based on entry count instead of static default
467
+ max_hull_dist_show_phases = auto_default_threshold
468
+ max_hull_dist_show_labels = DEFAULTS.convex_hull.binary.max_hull_dist_show_labels
469
+ reset_counter += 1
470
+ }
471
+
472
+ // Track whether any settings differ from defaults (to show/hide reset button)
473
+ // Must match all properties that reset_all() resets
474
+ // Use auto_default_threshold for comparison since that's the effective default
475
+ const has_changes_to_reset = $derived(
476
+ fullscreen !== DEFAULTS.convex_hull.binary.fullscreen ||
477
+ info_pane_open !== DEFAULTS.convex_hull.binary.info_pane_open ||
478
+ legend_pane_open !== DEFAULTS.convex_hull.binary.legend_pane_open ||
479
+ color_mode !== DEFAULTS.convex_hull.binary.color_mode ||
480
+ color_scale !== DEFAULTS.convex_hull.binary.color_scale ||
481
+ show_stable !== DEFAULTS.convex_hull.binary.show_stable ||
482
+ show_unstable !== DEFAULTS.convex_hull.binary.show_unstable ||
483
+ show_stable_labels !== DEFAULTS.convex_hull.binary.show_stable_labels ||
484
+ show_unstable_labels !== DEFAULTS.convex_hull.binary.show_unstable_labels ||
485
+ // Compare with auto-computed threshold, with small tolerance for floating point
486
+ Math.abs(max_hull_dist_show_phases - auto_default_threshold) > 0.001 ||
487
+ max_hull_dist_show_labels !==
488
+ DEFAULTS.convex_hull.binary.max_hull_dist_show_labels,
489
+ )
490
+
491
+ // Custom hover tooltip state used with ScatterPlot events
492
+ let hover_data = $state<HoverData3D<ConvexHullEntry> | null>(null)
493
+ $effect(() => {
494
+ const current_selection = helpers.current_entry(selected_entry, plot_entries)
495
+ if (selected_entry && !current_selection) selected_entry = null
496
+ else if (current_selection && current_selection !== selected_entry) {
497
+ selected_entry = current_selection
498
+ }
499
+ const current_hover = helpers.current_entry(hover_data?.entry, plot_entries)
500
+ if (hover_data?.entry && !current_hover) {
501
+ hover_data = null
502
+ on_point_hover?.(null)
503
+ } else if (hover_data && current_hover && current_hover !== hover_data.entry) {
504
+ hover_data = { ...hover_data, entry: current_hover }
505
+ }
506
+ const current_popup = helpers.current_entry(structure_popup.entry, plot_entries)
507
+ if (structure_popup.open) {
508
+ const structure = current_popup && extract_structure_from_entry(current_popup)
509
+ if (!structure) structure_popup = { open: false, structure: null, entry: null, place_right: true }
510
+ else if (
511
+ current_popup !== structure_popup.entry ||
512
+ structure !== structure_popup.structure
513
+ ) structure_popup = { ...structure_popup, entry: current_popup, structure }
514
+ }
515
+ })
516
+
517
+ const handle_keydown = (event: KeyboardEvent) => {
518
+ const target = event.target
519
+ if (target instanceof HTMLElement && target.tagName.match(/INPUT|TEXTAREA/)) return
520
+ const actions: Record<string, () => void> = {
521
+ b: () => color_mode = color_mode === `stability` ? `energy` : `stability`,
522
+ s: () => show_stable = !show_stable,
523
+ u: () => show_unstable = !show_unstable,
524
+ l: () => show_stable_labels = !show_stable_labels,
525
+ }
526
+ actions[event.key.toLowerCase()]?.()
527
+ }
528
+
529
+ async function handle_file_drop(event: DragEvent): Promise<void> {
530
+ drag_over = false
531
+ const data = await helpers.parse_hull_entries_from_drop(event)
532
+ if (data) on_file_drop?.(data)
533
+ }
534
+
535
+ async function copy_entry_data(
536
+ entry: ConvexHullEntry,
537
+ position: { x: number; y: number },
538
+ ) {
539
+ await helpers.copy_entry_to_clipboard(entry, position, (visible, pos) => {
540
+ copy_feedback.visible = visible
541
+ copy_feedback.position = pos
542
+ })
543
+ }
544
+
545
+ function close_structure_popup() {
546
+ structure_popup = { open: false, structure: null, entry: null, place_right: true }
547
+ selected_entry = null
548
+ }
549
+
550
+ // Track last clicked entry for double-click detection
551
+ let last_clicked_entry: ConvexHullEntry | null = null
552
+ let last_click_time = 0
553
+
554
+ function handle_point_click_internal(data: ScatterHandlerEvent<ConvexHullEntry>) {
555
+ const { metadata: entry, event } = data
556
+ if (!entry) return
557
+
558
+ const now = Date.now()
559
+ const is_double_click = last_clicked_entry === entry &&
560
+ now - last_click_time < 300
561
+
562
+ if (is_double_click) {
563
+ // Double-click: copy to clipboard
564
+ copy_entry_data(entry, { x: event.clientX, y: event.clientY })
565
+ last_clicked_entry = null
566
+ last_click_time = 0
567
+ } else {
568
+ // Single click: select entry and optionally show structure preview
569
+ last_clicked_entry = entry
570
+ last_click_time = now
571
+
572
+ on_point_click?.(entry)
573
+ if (enable_click_selection) {
574
+ selected_entry = entry
575
+ if (enable_structure_preview) {
576
+ const structure = extract_structure_from_entry(entry)
577
+ if (structure) {
578
+ const viewport_width = globalThis.innerWidth
579
+ const click_x = event.clientX
580
+ const space_on_right = viewport_width - click_x
581
+ const space_on_left = click_x
582
+ const place_right = space_on_right >= space_on_left
583
+
584
+ structure_popup = { open: true, structure, entry, place_right }
585
+ event.stopPropagation()
586
+ }
587
+ }
588
+ }
589
+ }
590
+ }
591
+
592
+ // Fullscreen handling
593
+ $effect(() => {
594
+ setup_fullscreen_effect(fullscreen, wrapper)
595
+ set_fullscreen_bg(wrapper, fullscreen, `--hull-2d-bg-fullscreen`)
596
+ })
597
+
598
+ let style = $derived(
599
+ `--hull-stable-color:${merged_config.colors?.stable || `#0072B2`};
600
+ --hull-unstable-color:${merged_config.colors?.unstable || `#E69F00`};
601
+ --hull-edge-color:${merged_config.colors?.edge || `var(--text-color, #212121)`};
602
+ --hull-text-color:${
603
+ merged_config.colors?.annotation || `var(--text-color, #212121)`
604
+ };`,
605
+ )
606
+ </script>
607
+
608
+ <svelte:document
609
+ onfullscreenchange={() => {
610
+ fullscreen = Boolean(document.fullscreenElement)
611
+ }}
612
+ />
613
+
614
+ <!-- Hover tooltip matching 3D/4D style (content only; container handled by ScatterPlot) -->
615
+ {#snippet tooltip(point: ScatterHandlerProps<ConvexHullEntry>)}
616
+ {@const entry = point.metadata}
617
+ {@const entry_highlight = entry && is_highlighted(entry)
618
+ ? merged_highlight_style
619
+ : undefined}
620
+ {#if entry}
621
+ <ConvexHullTooltip
622
+ {entry}
623
+ {polymorph_stats_map}
624
+ highlight_style={entry_highlight}
625
+ tooltip={custom_tooltip}
626
+ />
627
+ {/if}
628
+ {/snippet}
629
+
630
+ {#snippet pd_header_controls()}
631
+ {#if controls_config.mode !== `never` && !structure_popup.open}
632
+ {#if has_changes_to_reset && controls_config.visible(`reset`)}
633
+ <button
634
+ type="button"
635
+ onclick={reset_all}
636
+ title="Reset view and settings"
637
+ class="control-btn reset-camera-btn"
638
+ >
639
+ <Icon icon="Reset" />
640
+ </button>
641
+ {/if}
642
+
643
+ {#if enable_info_pane && phase_stats && controls_config.visible(`info-pane`)}
644
+ <ConvexHullInfoPane
645
+ bind:pane_open={info_pane_open}
646
+ {phase_stats}
647
+ {stable_entries}
648
+ {unstable_entries}
649
+ {show_stable}
650
+ {show_unstable}
651
+ {max_hull_dist_show_phases}
652
+ {max_hull_dist_show_labels}
653
+ {label_threshold}
654
+ toggle_props={{ class: `control-btn info-btn` }}
655
+ />
656
+ {/if}
657
+
658
+ {#if controls_config.visible(`controls`)}
659
+ <ConvexHullControls
660
+ bind:controls_open={legend_pane_open}
661
+ bind:color_mode
662
+ bind:color_scale
663
+ bind:show_stable
664
+ bind:show_unstable
665
+ bind:show_stable_labels
666
+ bind:show_unstable_labels
667
+ bind:max_hull_dist_show_phases
668
+ bind:max_hull_dist_show_labels
669
+ {max_hull_dist_in_data}
670
+ {stable_entries}
671
+ {unstable_entries}
672
+ {merged_controls}
673
+ toggle_props={{ class: `control-btn legend-controls-btn` }}
674
+ bind:energy_source_mode
675
+ {has_precomputed_e_form}
676
+ {can_compute_e_form}
677
+ {has_precomputed_hull}
678
+ {can_compute_hull}
679
+ />
680
+ {/if}
681
+ {/if}
682
+ {/snippet}
683
+
684
+ {#snippet user_content(
685
+ { x_scale_fn, pad, height, y_scale_fn, y_range, width }: UserContentProps,
686
+ )}
687
+ {@const [x0, x1, y0] = [x_scale_fn(0), x_scale_fn(1), y_scale_fn(y_range[0])]}
688
+ {@const stroke = {
689
+ stroke: `var(--scatter-grid-stroke, gray)`,
690
+ 'stroke-width': `var(--scatter-grid-width, 0.4)`,
691
+ 'stroke-dasharray': `var(--scatter-grid-dash, 4)`,
692
+ }}
693
+ <line y1={pad.t} y2={height - pad.b} x1={x0} x2={x0} {...stroke} />
694
+ <line y1={pad.t} y2={height - pad.b} {x1} x2={x1} {...stroke} />
695
+ <line x1={pad.l} x2={width - pad.r} y1={y0} y2={y0} {...stroke} />
696
+ {/snippet}
697
+ {#key reset_counter}
698
+ <ScatterPlot
699
+ {...rest}
700
+ class="convex-hull-2d {rest.class ?? ``} {drag_over ? `dragover` : ``}"
701
+ style={`${style}; ${rest.style ?? ``}`}
702
+ data-has-selection={selected_entry !== null}
703
+ bind:wrapper
704
+ bind:fullscreen
705
+ role="application"
706
+ tabindex={-1}
707
+ onkeydown={handle_keydown}
708
+ ondrop={handle_file_drop}
709
+ ondragover={(event: DragEvent) => {
710
+ event.preventDefault()
711
+ drag_over = true
712
+ }}
713
+ ondragleave={(event: DragEvent) => {
714
+ event.preventDefault()
715
+ drag_over = false
716
+ }}
717
+ aria-label="Binary convex hull visualization"
718
+ series={scatter_series}
719
+ bind:display
720
+ controls={{ show: false }}
721
+ x_axis={{
722
+ label: elements.length === 2 ? `x in ${elements[0]}₁₋ₓ ${elements[1]}ₓ` : `x`,
723
+ range: x_domain,
724
+ ticks: 4,
725
+ ...x_axis,
726
+ }}
727
+ y_axis={{
728
+ label: `E<sub>form</sub> (eV/atom)`,
729
+ range: y_domain,
730
+ ticks: 4,
731
+ label_shift: { y: 15 },
732
+ ...y_axis,
733
+ }}
734
+ legend={null}
735
+ color_bar={{
736
+ title: `E<sub>above hull</sub> (eV/atom)`,
737
+ bar_style: `width: 220px; height: 16px;`,
738
+ }}
739
+ {tooltip}
740
+ {user_content}
741
+ header_controls={pd_header_controls}
742
+ selected_point={selected_scatter_point}
743
+ on_point_click={handle_point_click_internal}
744
+ on_point_hover={(data: ScatterHandlerEvent<ConvexHullEntry> | null) => {
745
+ if (!data) {
746
+ hover_data = null
747
+ on_point_hover?.(null)
748
+ return
749
+ }
750
+ const { metadata: entry, event } = data
751
+ hover_data = entry
752
+ ? { entry, position: { x: event.clientX, y: event.clientY } }
753
+ : null
754
+ on_point_hover?.(hover_data)
755
+ }}
756
+ padding={{ t: 30, b: 60, l: 60, r: 30 }}
757
+ >
758
+ {@render children?.({
759
+ stable_entries,
760
+ unstable_entries,
761
+ highlighted_entries,
762
+ selected_entry,
763
+ })}
764
+ <h3 style="position: absolute; left: 1em; top: 1ex; margin: 0">
765
+ {@html sanitize_html(merged_controls.title || phase_stats?.chemical_system || ``)}
766
+ </h3>
767
+
768
+ <ClickFeedback
769
+ bind:visible={copy_feedback.visible}
770
+ position={copy_feedback.position}
771
+ />
772
+ <DragOverlay visible={drag_over} />
773
+
774
+ {#if has_temp_data && temperature !== undefined}
775
+ <TemperatureSlider {available_temperatures} bind:temperature />
776
+ {/if}
777
+
778
+ {#if gas_analysis.has_gas_dependent_elements && merged_gas_config}
779
+ <GasPressureControls
780
+ config={merged_gas_config}
781
+ bind:pressures={gas_pressures}
782
+ temperature={temperature ?? 300}
783
+ />
784
+ {/if}
785
+
786
+ {#if structure_popup.open && structure_popup.structure}
787
+ <StructurePopup
788
+ structure={structure_popup.structure}
789
+ place_right={structure_popup.place_right}
790
+ stats={{
791
+ id: structure_popup.entry?.entry_id,
792
+ e_above_hull: structure_popup.entry?.e_above_hull,
793
+ e_form: structure_popup.entry?.e_form_per_atom,
794
+ }}
795
+ onclose={close_structure_popup}
796
+ />
797
+ {/if}
798
+ </ScatterPlot>
799
+ {/key}
800
+
801
+ <style>
802
+ :global(.convex-hull-2d:fullscreen) {
803
+ background: var(--hull-2d-bg-fullscreen, var(--hull-2d-bg, var(--hull-bg)))
804
+ !important;
805
+ overflow: hidden;
806
+ }
807
+ :global(.convex-hull-2d.dragover) {
808
+ border: 2px dashed var(--accent-color, #1976d2) !important;
809
+ }
810
+ /* Styles for control buttons rendered via header_controls snippet */
811
+ :global(.convex-hull-2d .control-btn) {
812
+ background: transparent;
813
+ border: none;
814
+ padding: 4px;
815
+ cursor: pointer;
816
+ border-radius: 3px;
817
+ color: var(--text-color, currentColor);
818
+ transition: background-color 0.2s, opacity 0.2s;
819
+ display: flex;
820
+ font-size: clamp(0.85em, 2cqmin, 1.3em);
821
+ }
822
+ :global(.convex-hull-2d .control-btn:hover) {
823
+ background-color: color-mix(in srgb, currentColor 8%, transparent);
824
+ }
825
+ </style>