matterviz 0.3.6 → 0.4.0

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 (926) 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 +44 -0
  5. package/dist/Icon.svelte.d.ts +13 -0
  6. package/dist/MillerIndexInput.svelte +66 -0
  7. package/dist/MillerIndexInput.svelte.d.ts +7 -0
  8. package/dist/api/mp.d.ts +6 -0
  9. package/dist/api/mp.js +22 -0
  10. package/dist/api/optimade.d.ts +45 -0
  11. package/dist/api/optimade.js +141 -0
  12. package/dist/app.css +244 -0
  13. package/dist/brillouin/BrillouinZone.svelte +554 -0
  14. package/dist/brillouin/BrillouinZone.svelte.d.ts +84 -0
  15. package/dist/brillouin/BrillouinZoneControls.svelte +144 -0
  16. package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +17 -0
  17. package/dist/brillouin/BrillouinZoneExportPane.svelte +146 -0
  18. package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +15 -0
  19. package/dist/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  20. package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +13 -0
  21. package/dist/brillouin/BrillouinZoneScene.svelte +522 -0
  22. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +49 -0
  23. package/dist/brillouin/BrillouinZoneTooltip.svelte +83 -0
  24. package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +8 -0
  25. package/dist/brillouin/compute.d.ts +17 -0
  26. package/dist/brillouin/compute.js +422 -0
  27. package/dist/brillouin/index.d.ts +8 -0
  28. package/dist/brillouin/index.js +7 -0
  29. package/dist/brillouin/types.d.ts +43 -0
  30. package/dist/brillouin/types.js +1 -0
  31. package/dist/chempot-diagram/ChemPotDiagram.svelte +328 -0
  32. package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +13 -0
  33. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +843 -0
  34. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +16 -0
  35. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +3191 -0
  36. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +16 -0
  37. package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +7 -0
  38. package/dist/chempot-diagram/async-compute.svelte.d.ts +3 -0
  39. package/dist/chempot-diagram/async-compute.svelte.js +80 -0
  40. package/dist/chempot-diagram/chempot-worker.d.ts +1 -0
  41. package/dist/chempot-diagram/chempot-worker.js +12 -0
  42. package/dist/chempot-diagram/color.d.ts +10 -0
  43. package/dist/chempot-diagram/color.js +32 -0
  44. package/dist/chempot-diagram/compute.d.ts +48 -0
  45. package/dist/chempot-diagram/compute.js +804 -0
  46. package/dist/chempot-diagram/index.d.ts +6 -0
  47. package/dist/chempot-diagram/index.js +6 -0
  48. package/dist/chempot-diagram/pointer.d.ts +16 -0
  49. package/dist/chempot-diagram/pointer.js +40 -0
  50. package/dist/chempot-diagram/temperature.d.ts +15 -0
  51. package/dist/chempot-diagram/temperature.js +34 -0
  52. package/dist/chempot-diagram/types.d.ts +81 -0
  53. package/dist/chempot-diagram/types.js +28 -0
  54. package/dist/colors/index.d.ts +47 -0
  55. package/dist/colors/index.js +204 -0
  56. package/dist/composition/BarChart.svelte +297 -0
  57. package/dist/composition/BarChart.svelte.d.ts +39 -0
  58. package/dist/composition/BubbleChart.svelte +218 -0
  59. package/dist/composition/BubbleChart.svelte.d.ts +28 -0
  60. package/dist/composition/Composition.svelte +165 -0
  61. package/dist/composition/Composition.svelte.d.ts +15 -0
  62. package/dist/composition/Formula.svelte +268 -0
  63. package/dist/composition/Formula.svelte.d.ts +19 -0
  64. package/dist/composition/FormulaFilter.svelte +1263 -0
  65. package/dist/composition/FormulaFilter.svelte.d.ts +51 -0
  66. package/dist/composition/PieChart.svelte +324 -0
  67. package/dist/composition/PieChart.svelte.d.ts +37 -0
  68. package/dist/composition/chem-sys.d.ts +8 -0
  69. package/dist/composition/chem-sys.js +85 -0
  70. package/dist/composition/format.d.ts +15 -0
  71. package/dist/composition/format.js +111 -0
  72. package/dist/composition/index.d.ts +21 -0
  73. package/dist/composition/index.js +15 -0
  74. package/dist/composition/parse.d.ts +56 -0
  75. package/dist/composition/parse.js +486 -0
  76. package/dist/constants.d.ts +29 -0
  77. package/dist/constants.js +99 -0
  78. package/dist/controls.d.ts +14 -0
  79. package/dist/controls.js +30 -0
  80. package/dist/convex-hull/ConvexHull.svelte +157 -0
  81. package/dist/convex-hull/ConvexHull.svelte.d.ts +13 -0
  82. package/dist/convex-hull/ConvexHull2D.svelte +827 -0
  83. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +11 -0
  84. package/dist/convex-hull/ConvexHull3D.svelte +1801 -0
  85. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +8 -0
  86. package/dist/convex-hull/ConvexHull4D.svelte +1394 -0
  87. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +8 -0
  88. package/dist/convex-hull/ConvexHullControls.svelte +535 -0
  89. package/dist/convex-hull/ConvexHullControls.svelte.d.ts +48 -0
  90. package/dist/convex-hull/ConvexHullInfoPane.svelte +125 -0
  91. package/dist/convex-hull/ConvexHullInfoPane.svelte.d.ts +20 -0
  92. package/dist/convex-hull/ConvexHullStats.svelte +929 -0
  93. package/dist/convex-hull/ConvexHullStats.svelte.d.ts +17 -0
  94. package/dist/convex-hull/ConvexHullTooltip.svelte +131 -0
  95. package/dist/convex-hull/ConvexHullTooltip.svelte.d.ts +33 -0
  96. package/dist/convex-hull/GasPressureControls.svelte +247 -0
  97. package/dist/convex-hull/GasPressureControls.svelte.d.ts +11 -0
  98. package/dist/convex-hull/StructurePopup.svelte +151 -0
  99. package/dist/convex-hull/StructurePopup.svelte.d.ts +18 -0
  100. package/dist/convex-hull/TemperatureSlider.svelte +140 -0
  101. package/dist/convex-hull/TemperatureSlider.svelte.d.ts +8 -0
  102. package/dist/convex-hull/barycentric-coords.d.ts +18 -0
  103. package/dist/convex-hull/barycentric-coords.js +182 -0
  104. package/dist/convex-hull/demo-temperature.d.ts +6 -0
  105. package/dist/convex-hull/demo-temperature.js +38 -0
  106. package/dist/convex-hull/gas-thermodynamics.d.ts +16 -0
  107. package/dist/convex-hull/gas-thermodynamics.js +306 -0
  108. package/dist/convex-hull/helpers.d.ts +117 -0
  109. package/dist/convex-hull/helpers.js +718 -0
  110. package/dist/convex-hull/index.d.ts +119 -0
  111. package/dist/convex-hull/index.js +58 -0
  112. package/dist/convex-hull/thermodynamics.d.ts +67 -0
  113. package/dist/convex-hull/thermodynamics.js +1757 -0
  114. package/dist/convex-hull/types.d.ts +162 -0
  115. package/dist/convex-hull/types.js +36 -0
  116. package/dist/coordination/CoordinationBarPlot.svelte +311 -0
  117. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +30 -0
  118. package/dist/coordination/calc-coordination.d.ts +15 -0
  119. package/dist/coordination/calc-coordination.js +63 -0
  120. package/dist/coordination/index.d.ts +8 -0
  121. package/dist/coordination/index.js +7 -0
  122. package/dist/effects.svelte.d.ts +12 -0
  123. package/dist/effects.svelte.js +37 -0
  124. package/dist/element/BohrAtom.svelte.d.ts +20 -0
  125. package/dist/element/ElementHeading.svelte +26 -0
  126. package/dist/element/ElementHeading.svelte.d.ts +8 -0
  127. package/dist/element/ElementPhoto.svelte +57 -0
  128. package/dist/element/ElementPhoto.svelte.d.ts +9 -0
  129. package/dist/element/ElementStats.svelte +80 -0
  130. package/dist/element/ElementStats.svelte.d.ts +8 -0
  131. package/dist/element/ElementTile.svelte +484 -0
  132. package/dist/element/ElementTile.svelte.d.ts +29 -0
  133. package/dist/element/Nucleus.svelte.d.ts +17 -0
  134. package/dist/element/data.d.ts +2 -0
  135. package/dist/element/data.js +2 -0
  136. package/dist/element/index.d.ts +8 -0
  137. package/dist/element/index.js +7 -0
  138. package/dist/element/types.d.ts +57 -0
  139. package/dist/element/types.js +1 -0
  140. package/dist/feedback/ClickFeedback.svelte +58 -0
  141. package/dist/feedback/ClickFeedback.svelte.d.ts +12 -0
  142. package/dist/feedback/DragOverlay.svelte +42 -0
  143. package/dist/feedback/DragOverlay.svelte.d.ts +7 -0
  144. package/dist/feedback/Spinner.svelte.d.ts +7 -0
  145. package/dist/feedback/StatusMessage.svelte.d.ts +9 -0
  146. package/dist/feedback/index.d.ts +4 -0
  147. package/dist/feedback/index.js +4 -0
  148. package/dist/fermi-surface/FermiSlice.svelte +197 -0
  149. package/dist/fermi-surface/FermiSlice.svelte.d.ts +24 -0
  150. package/dist/fermi-surface/FermiSurface.svelte +606 -0
  151. package/dist/fermi-surface/FermiSurface.svelte.d.ts +83 -0
  152. package/dist/fermi-surface/FermiSurfaceControls.svelte +448 -0
  153. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +35 -0
  154. package/dist/fermi-surface/FermiSurfaceScene.svelte +797 -0
  155. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +50 -0
  156. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +85 -0
  157. package/dist/fermi-surface/FermiSurfaceTooltip.svelte.d.ts +8 -0
  158. package/dist/fermi-surface/compute.d.ts +5 -0
  159. package/dist/fermi-surface/compute.js +538 -0
  160. package/dist/fermi-surface/constants.d.ts +9 -0
  161. package/dist/fermi-surface/constants.js +27 -0
  162. package/dist/fermi-surface/export.d.ts +5 -0
  163. package/dist/fermi-surface/export.js +51 -0
  164. package/dist/fermi-surface/index.d.ts +12 -0
  165. package/dist/fermi-surface/index.js +13 -0
  166. package/dist/fermi-surface/marching-cubes.d.ts +2 -0
  167. package/dist/fermi-surface/marching-cubes.js +2 -0
  168. package/dist/fermi-surface/parse.d.ts +2 -0
  169. package/dist/fermi-surface/parse.js +494 -0
  170. package/dist/fermi-surface/symmetry.d.ts +3 -0
  171. package/dist/fermi-surface/symmetry.js +46 -0
  172. package/dist/fermi-surface/types.d.ts +111 -0
  173. package/dist/fermi-surface/types.js +4 -0
  174. package/dist/heatmap-matrix/HeatmapMatrix.svelte +1547 -0
  175. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +110 -0
  176. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  177. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +30 -0
  178. package/dist/heatmap-matrix/index.d.ts +53 -0
  179. package/dist/heatmap-matrix/index.js +100 -0
  180. package/dist/heatmap-matrix/shared.d.ts +2 -0
  181. package/dist/heatmap-matrix/shared.js +4 -0
  182. package/dist/icons.d.ts +569 -0
  183. package/dist/icons.js +648 -0
  184. package/dist/index.d.ts +39 -0
  185. package/dist/index.js +39 -0
  186. package/dist/io/decompress.d.ts +11 -0
  187. package/dist/io/decompress.js +76 -0
  188. package/dist/io/export.d.ts +16 -0
  189. package/dist/io/export.js +338 -0
  190. package/dist/io/fetch.d.ts +5 -0
  191. package/dist/io/fetch.js +43 -0
  192. package/dist/io/file-drop.d.ts +7 -0
  193. package/dist/io/file-drop.js +42 -0
  194. package/dist/io/index.d.ts +7 -0
  195. package/dist/io/index.js +6 -0
  196. package/dist/io/is-binary.d.ts +1 -0
  197. package/dist/io/is-binary.js +20 -0
  198. package/dist/io/types.d.ts +8 -0
  199. package/dist/io/types.js +1 -0
  200. package/dist/io/url-drop.d.ts +2 -0
  201. package/dist/io/url-drop.js +154 -0
  202. package/dist/isosurface/Isosurface.svelte +285 -0
  203. package/dist/isosurface/Isosurface.svelte.d.ts +8 -0
  204. package/dist/isosurface/IsosurfaceControls.svelte +277 -0
  205. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +9 -0
  206. package/dist/isosurface/index.d.ts +5 -0
  207. package/dist/isosurface/index.js +6 -0
  208. package/dist/isosurface/parse.d.ts +6 -0
  209. package/dist/isosurface/parse.js +552 -0
  210. package/dist/isosurface/slice.d.ts +11 -0
  211. package/dist/isosurface/slice.js +141 -0
  212. package/dist/isosurface/types.d.ts +56 -0
  213. package/dist/isosurface/types.js +227 -0
  214. package/dist/keyboard.d.ts +3 -0
  215. package/dist/keyboard.js +23 -0
  216. package/dist/labels.d.ts +53 -0
  217. package/dist/labels.js +278 -0
  218. package/dist/layout/FullscreenToggle.svelte +50 -0
  219. package/dist/layout/FullscreenToggle.svelte.d.ts +7 -0
  220. package/dist/layout/InfoCard.svelte +120 -0
  221. package/dist/layout/InfoCard.svelte.d.ts +21 -0
  222. package/dist/layout/InfoTag.svelte +185 -0
  223. package/dist/layout/InfoTag.svelte.d.ts +19 -0
  224. package/dist/layout/PropertyFilter.svelte +247 -0
  225. package/dist/layout/PropertyFilter.svelte.d.ts +24 -0
  226. package/dist/layout/SettingsSection.svelte +148 -0
  227. package/dist/layout/SettingsSection.svelte.d.ts +17 -0
  228. package/dist/layout/SubpageGrid.svelte +82 -0
  229. package/dist/layout/SubpageGrid.svelte.d.ts +14 -0
  230. package/dist/layout/fullscreen.d.ts +9 -0
  231. package/dist/layout/fullscreen.js +53 -0
  232. package/dist/layout/index.d.ts +10 -0
  233. package/dist/layout/index.js +8 -0
  234. package/dist/layout/json-tree/JsonNode.svelte +548 -0
  235. package/dist/layout/json-tree/JsonNode.svelte.d.ts +11 -0
  236. package/dist/layout/json-tree/JsonTree.svelte +1230 -0
  237. package/dist/layout/json-tree/JsonTree.svelte.d.ts +6 -0
  238. package/dist/layout/json-tree/JsonValue.svelte.d.ts +9 -0
  239. package/dist/layout/json-tree/index.d.ts +3 -0
  240. package/dist/layout/json-tree/index.js +3 -0
  241. package/dist/layout/json-tree/types.d.ts +74 -0
  242. package/dist/layout/json-tree/types.js +2 -0
  243. package/dist/layout/json-tree/utils.d.ts +29 -0
  244. package/dist/layout/json-tree/utils.js +642 -0
  245. package/dist/marching-cubes.d.ts +14 -0
  246. package/dist/marching-cubes.js +535 -0
  247. package/dist/math.d.ts +105 -0
  248. package/dist/math.js +920 -0
  249. package/dist/overlays/ContextMenu.svelte +162 -0
  250. package/dist/overlays/ContextMenu.svelte.d.ts +25 -0
  251. package/dist/overlays/CopyButton.svelte +45 -0
  252. package/dist/overlays/CopyButton.svelte.d.ts +8 -0
  253. package/dist/overlays/DragControlTab.svelte +98 -0
  254. package/dist/overlays/DragControlTab.svelte.d.ts +8 -0
  255. package/dist/overlays/DraggablePane.svelte +487 -0
  256. package/dist/overlays/DraggablePane.svelte.d.ts +36 -0
  257. package/dist/overlays/InfoPaneCards.svelte +149 -0
  258. package/dist/overlays/InfoPaneCards.svelte.d.ts +22 -0
  259. package/dist/overlays/index.d.ts +3 -0
  260. package/dist/overlays/index.js +3 -0
  261. package/dist/periodic-table/PeriodicTable.svelte +480 -0
  262. package/dist/periodic-table/PeriodicTable.svelte.d.ts +55 -0
  263. package/dist/periodic-table/PeriodicTableControls.svelte +557 -0
  264. package/dist/periodic-table/PeriodicTableControls.svelte.d.ts +24 -0
  265. package/dist/periodic-table/PropertySelect.svelte +38 -0
  266. package/dist/periodic-table/PropertySelect.svelte.d.ts +13 -0
  267. package/dist/periodic-table/TableInset.svelte.d.ts +9 -0
  268. package/dist/periodic-table/index.d.ts +10 -0
  269. package/dist/periodic-table/index.js +4 -0
  270. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1092 -0
  271. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +44 -0
  272. package/dist/phase-diagram/PhaseDiagramControls.svelte +444 -0
  273. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +30 -0
  274. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +127 -0
  275. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +15 -0
  276. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  277. package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +19 -0
  278. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  279. package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +16 -0
  280. package/dist/phase-diagram/TdbInfoPanel.svelte +203 -0
  281. package/dist/phase-diagram/TdbInfoPanel.svelte.d.ts +12 -0
  282. package/dist/phase-diagram/build-diagram.d.ts +11 -0
  283. package/dist/phase-diagram/build-diagram.js +160 -0
  284. package/dist/phase-diagram/colors.d.ts +35 -0
  285. package/dist/phase-diagram/colors.js +51 -0
  286. package/dist/phase-diagram/diagram-input.d.ts +29 -0
  287. package/dist/phase-diagram/diagram-input.js +3 -0
  288. package/dist/phase-diagram/index.d.ts +13 -0
  289. package/dist/phase-diagram/index.js +11 -0
  290. package/dist/phase-diagram/parse.d.ts +55 -0
  291. package/dist/phase-diagram/parse.js +273 -0
  292. package/dist/phase-diagram/svg-to-diagram.d.ts +2 -0
  293. package/dist/phase-diagram/svg-to-diagram.js +867 -0
  294. package/dist/phase-diagram/types.d.ts +93 -0
  295. package/dist/phase-diagram/types.js +1 -0
  296. package/dist/phase-diagram/utils.d.ts +118 -0
  297. package/dist/phase-diagram/utils.js +600 -0
  298. package/dist/plot/bar/BarPlot.svelte +1755 -0
  299. package/dist/plot/bar/BarPlot.svelte.d.ts +84 -0
  300. package/dist/plot/bar/BarPlotControls.svelte +67 -0
  301. package/dist/plot/bar/BarPlotControls.svelte.d.ts +18 -0
  302. package/dist/plot/bar/SpacegroupBarPlot.svelte +293 -0
  303. package/dist/plot/bar/SpacegroupBarPlot.svelte.d.ts +9 -0
  304. package/dist/plot/bar/data.d.ts +40 -0
  305. package/dist/plot/bar/data.js +154 -0
  306. package/dist/plot/bar/geometry.d.ts +39 -0
  307. package/dist/plot/bar/geometry.js +60 -0
  308. package/dist/plot/bar/index.d.ts +3 -0
  309. package/dist/plot/bar/index.js +3 -0
  310. package/dist/plot/box/BoxPlot.svelte +1462 -0
  311. package/dist/plot/box/BoxPlot.svelte.d.ts +94 -0
  312. package/dist/plot/box/BoxPlotControls.svelte +109 -0
  313. package/dist/plot/box/BoxPlotControls.svelte.d.ts +19 -0
  314. package/dist/plot/box/Violin.svelte +14 -0
  315. package/dist/plot/box/Violin.svelte.d.ts +70 -0
  316. package/dist/plot/box/box-plot.d.ts +55 -0
  317. package/dist/plot/box/box-plot.js +126 -0
  318. package/dist/plot/box/index.d.ts +5 -0
  319. package/dist/plot/box/index.js +5 -0
  320. package/dist/plot/box/kde.d.ts +16 -0
  321. package/dist/plot/box/kde.js +160 -0
  322. package/dist/plot/box/quantile.d.ts +3 -0
  323. package/dist/plot/box/quantile.js +53 -0
  324. package/dist/plot/core/auto-place.d.ts +43 -0
  325. package/dist/plot/core/auto-place.js +122 -0
  326. package/dist/plot/core/axis-utils.d.ts +46 -0
  327. package/dist/plot/core/axis-utils.js +110 -0
  328. package/dist/plot/core/components/AxisLabel.svelte +51 -0
  329. package/dist/plot/core/components/AxisLabel.svelte.d.ts +16 -0
  330. package/dist/plot/core/components/ColorBar.svelte +724 -0
  331. package/dist/plot/core/components/ColorBar.svelte.d.ts +31 -0
  332. package/dist/plot/core/components/ColorScaleSelect.svelte +55 -0
  333. package/dist/plot/core/components/ColorScaleSelect.svelte.d.ts +15 -0
  334. package/dist/plot/core/components/ControlPane.svelte +46 -0
  335. package/dist/plot/core/components/ControlPane.svelte.d.ts +13 -0
  336. package/dist/plot/core/components/FillArea.svelte +234 -0
  337. package/dist/plot/core/components/FillArea.svelte.d.ts +21 -0
  338. package/dist/plot/core/components/InteractiveAxisLabel.svelte +96 -0
  339. package/dist/plot/core/components/InteractiveAxisLabel.svelte.d.ts +14 -0
  340. package/dist/plot/core/components/Line.svelte +101 -0
  341. package/dist/plot/core/components/Line.svelte.d.ts +15 -0
  342. package/dist/plot/core/components/PlotAxis.svelte +171 -0
  343. package/dist/plot/core/components/PlotAxis.svelte.d.ts +25 -0
  344. package/dist/plot/core/components/PlotControls.svelte +525 -0
  345. package/dist/plot/core/components/PlotControls.svelte.d.ts +4 -0
  346. package/dist/plot/core/components/PlotLegend.svelte +580 -0
  347. package/dist/plot/core/components/PlotLegend.svelte.d.ts +30 -0
  348. package/dist/plot/core/components/PlotTooltip.svelte +83 -0
  349. package/dist/plot/core/components/PlotTooltip.svelte.d.ts +25 -0
  350. package/dist/plot/core/components/PortalSelect.svelte +257 -0
  351. package/dist/plot/core/components/PortalSelect.svelte.d.ts +16 -0
  352. package/dist/plot/core/components/ReferenceLine.svelte +204 -0
  353. package/dist/plot/core/components/ReferenceLine.svelte.d.ts +20 -0
  354. package/dist/plot/core/components/ReferenceLine3D.svelte +156 -0
  355. package/dist/plot/core/components/ReferenceLine3D.svelte.d.ts +14 -0
  356. package/dist/plot/core/components/ReferencePlane.svelte +175 -0
  357. package/dist/plot/core/components/ReferencePlane.svelte.d.ts +14 -0
  358. package/dist/plot/core/components/ZeroLines.svelte +97 -0
  359. package/dist/plot/core/components/ZeroLines.svelte.d.ts +33 -0
  360. package/dist/plot/core/components/ZoomRect.svelte +23 -0
  361. package/dist/plot/core/components/ZoomRect.svelte.d.ts +8 -0
  362. package/dist/plot/core/components/index.d.ts +17 -0
  363. package/dist/plot/core/components/index.js +17 -0
  364. package/dist/plot/core/data-cleaning.d.ts +107 -0
  365. package/dist/plot/core/data-cleaning.js +853 -0
  366. package/dist/plot/core/data-transform.d.ts +16 -0
  367. package/dist/plot/core/data-transform.js +45 -0
  368. package/dist/plot/core/fill-utils.d.ts +33 -0
  369. package/dist/plot/core/fill-utils.js +388 -0
  370. package/dist/plot/core/hover-lock.svelte.d.ts +14 -0
  371. package/dist/plot/core/hover-lock.svelte.js +45 -0
  372. package/dist/plot/core/index.d.ts +10 -0
  373. package/dist/plot/core/index.js +11 -0
  374. package/dist/plot/core/interactions.d.ts +35 -0
  375. package/dist/plot/core/interactions.js +195 -0
  376. package/dist/plot/core/layout.d.ts +79 -0
  377. package/dist/plot/core/layout.js +281 -0
  378. package/dist/plot/core/reference-line.d.ts +60 -0
  379. package/dist/plot/core/reference-line.js +301 -0
  380. package/dist/plot/core/scales.d.ts +48 -0
  381. package/dist/plot/core/scales.js +480 -0
  382. package/dist/plot/core/svg.d.ts +2 -0
  383. package/dist/plot/core/svg.js +41 -0
  384. package/dist/plot/core/types.d.ts +771 -0
  385. package/dist/plot/core/types.js +99 -0
  386. package/dist/plot/core/utils/label-placement.d.ts +68 -0
  387. package/dist/plot/core/utils/label-placement.js +326 -0
  388. package/dist/plot/core/utils/series-visibility.d.ts +26 -0
  389. package/dist/plot/core/utils/series-visibility.js +112 -0
  390. package/dist/plot/core/utils.d.ts +11 -0
  391. package/dist/plot/core/utils.js +27 -0
  392. package/dist/plot/histogram/Histogram.svelte +1418 -0
  393. package/dist/plot/histogram/Histogram.svelte.d.ts +50 -0
  394. package/dist/plot/histogram/HistogramControls.svelte +212 -0
  395. package/dist/plot/histogram/HistogramControls.svelte.d.ts +22 -0
  396. package/dist/plot/histogram/index.d.ts +2 -0
  397. package/dist/plot/histogram/index.js +2 -0
  398. package/dist/plot/index.d.ts +8 -0
  399. package/dist/plot/index.js +10 -0
  400. package/dist/plot/sankey/Sankey.svelte +700 -0
  401. package/dist/plot/sankey/Sankey.svelte.d.ts +74 -0
  402. package/dist/plot/sankey/SankeyControls.svelte +98 -0
  403. package/dist/plot/sankey/SankeyControls.svelte.d.ts +19 -0
  404. package/dist/plot/sankey/index.d.ts +4 -0
  405. package/dist/plot/sankey/index.js +3 -0
  406. package/dist/plot/sankey/sankey-types.d.ts +42 -0
  407. package/dist/plot/sankey/sankey-types.js +4 -0
  408. package/dist/plot/sankey/sankey.d.ts +52 -0
  409. package/dist/plot/sankey/sankey.js +187 -0
  410. package/dist/plot/scatter/BinnedScatterPlot.svelte +1116 -0
  411. package/dist/plot/scatter/BinnedScatterPlot.svelte.d.ts +66 -0
  412. package/dist/plot/scatter/ElementScatter.svelte +63 -0
  413. package/dist/plot/scatter/ElementScatter.svelte.d.ts +14 -0
  414. package/dist/plot/scatter/ScatterPlot.svelte +2357 -0
  415. package/dist/plot/scatter/ScatterPlot.svelte.d.ts +96 -0
  416. package/dist/plot/scatter/ScatterPlotControls.svelte +307 -0
  417. package/dist/plot/scatter/ScatterPlotControls.svelte.d.ts +17 -0
  418. package/dist/plot/scatter/ScatterPoint.svelte +182 -0
  419. package/dist/plot/scatter/ScatterPoint.svelte.d.ts +22 -0
  420. package/dist/plot/scatter/adaptive-density.d.ts +79 -0
  421. package/dist/plot/scatter/adaptive-density.js +217 -0
  422. package/dist/plot/scatter/binned-scatter-types.d.ts +59 -0
  423. package/dist/plot/scatter/binned-scatter-types.js +1 -0
  424. package/dist/plot/scatter/index.d.ts +7 -0
  425. package/dist/plot/scatter/index.js +5 -0
  426. package/dist/plot/scatter/scatter-data.d.ts +19 -0
  427. package/dist/plot/scatter/scatter-data.js +212 -0
  428. package/dist/plot/scatter-3d/ScatterPlot3D.svelte +531 -0
  429. package/dist/plot/scatter-3d/ScatterPlot3D.svelte.d.ts +95 -0
  430. package/dist/plot/scatter-3d/ScatterPlot3DControls.svelte +438 -0
  431. package/dist/plot/scatter-3d/ScatterPlot3DControls.svelte.d.ts +20 -0
  432. package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte +912 -0
  433. package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte.d.ts +74 -0
  434. package/dist/plot/scatter-3d/Surface3D.svelte +197 -0
  435. package/dist/plot/scatter-3d/Surface3D.svelte.d.ts +13 -0
  436. package/dist/plot/scatter-3d/index.d.ts +4 -0
  437. package/dist/plot/scatter-3d/index.js +4 -0
  438. package/dist/plot/sunburst/Sunburst.svelte +1045 -0
  439. package/dist/plot/sunburst/Sunburst.svelte.d.ts +96 -0
  440. package/dist/plot/sunburst/SunburstControls.svelte +200 -0
  441. package/dist/plot/sunburst/SunburstControls.svelte.d.ts +26 -0
  442. package/dist/plot/sunburst/index.d.ts +4 -0
  443. package/dist/plot/sunburst/index.js +4 -0
  444. package/dist/plot/sunburst/render.d.ts +34 -0
  445. package/dist/plot/sunburst/render.js +122 -0
  446. package/dist/plot/sunburst/sunburst.d.ts +62 -0
  447. package/dist/plot/sunburst/sunburst.js +266 -0
  448. package/dist/rdf/RdfPlot.svelte +248 -0
  449. package/dist/rdf/RdfPlot.svelte.d.ts +27 -0
  450. package/dist/rdf/calc-rdf.d.ts +4 -0
  451. package/dist/rdf/calc-rdf.js +98 -0
  452. package/dist/rdf/index.d.ts +23 -0
  453. package/dist/rdf/index.js +2 -0
  454. package/dist/sanitize.d.ts +6 -0
  455. package/dist/sanitize.js +116 -0
  456. package/dist/settings.d.ts +319 -0
  457. package/dist/settings.js +1394 -0
  458. package/dist/spectral/Bands.svelte +1050 -0
  459. package/dist/spectral/Bands.svelte.d.ts +39 -0
  460. package/dist/spectral/BandsAndDos.svelte +134 -0
  461. package/dist/spectral/BandsAndDos.svelte.d.ts +18 -0
  462. package/dist/spectral/BrillouinBandsDos.svelte +264 -0
  463. package/dist/spectral/BrillouinBandsDos.svelte.d.ts +20 -0
  464. package/dist/spectral/Dos.svelte +688 -0
  465. package/dist/spectral/Dos.svelte.d.ts +29 -0
  466. package/dist/spectral/helpers.d.ts +121 -0
  467. package/dist/spectral/helpers.js +1098 -0
  468. package/dist/spectral/index.d.ts +6 -0
  469. package/dist/spectral/index.js +6 -0
  470. package/dist/spectral/types.d.ts +84 -0
  471. package/dist/spectral/types.js +2 -0
  472. package/dist/state.svelte.d.ts +25 -0
  473. package/dist/state.svelte.js +45 -0
  474. package/dist/structure/Arrow.svelte +72 -0
  475. package/dist/structure/Arrow.svelte.d.ts +15 -0
  476. package/dist/structure/AtomLegend.svelte +814 -0
  477. package/dist/structure/AtomLegend.svelte.d.ts +35 -0
  478. package/dist/structure/Bond.svelte +140 -0
  479. package/dist/structure/Bond.svelte.d.ts +9 -0
  480. package/dist/structure/CanvasTooltip.svelte +33 -0
  481. package/dist/structure/CanvasTooltip.svelte.d.ts +12 -0
  482. package/dist/structure/CellSelect.svelte +348 -0
  483. package/dist/structure/CellSelect.svelte.d.ts +13 -0
  484. package/dist/structure/Cylinder.svelte +49 -0
  485. package/dist/structure/Cylinder.svelte.d.ts +13 -0
  486. package/dist/structure/Lattice.svelte +196 -0
  487. package/dist/structure/Lattice.svelte.d.ts +17 -0
  488. package/dist/structure/Structure.svelte +2254 -0
  489. package/dist/structure/Structure.svelte.d.ts +89 -0
  490. package/dist/structure/StructureControls.svelte +1273 -0
  491. package/dist/structure/StructureControls.svelte.d.ts +31 -0
  492. package/dist/structure/StructureExportPane.svelte +252 -0
  493. package/dist/structure/StructureExportPane.svelte.d.ts +17 -0
  494. package/dist/structure/StructureInfoPane.svelte +736 -0
  495. package/dist/structure/StructureInfoPane.svelte.d.ts +19 -0
  496. package/dist/structure/StructureScene.svelte +2256 -0
  497. package/dist/structure/StructureScene.svelte.d.ts +111 -0
  498. package/dist/structure/atom-properties.d.ts +37 -0
  499. package/dist/structure/atom-properties.js +200 -0
  500. package/dist/structure/bond-order-perception.d.ts +13 -0
  501. package/dist/structure/bond-order-perception.js +384 -0
  502. package/dist/structure/bonding.d.ts +69 -0
  503. package/dist/structure/bonding.js +724 -0
  504. package/dist/structure/export.d.ts +20 -0
  505. package/dist/structure/export.js +731 -0
  506. package/dist/structure/index.d.ts +124 -0
  507. package/dist/structure/index.js +167 -0
  508. package/dist/structure/label-placement.d.ts +14 -0
  509. package/dist/structure/label-placement.js +72 -0
  510. package/dist/structure/measure.d.ts +7 -0
  511. package/dist/structure/measure.js +30 -0
  512. package/dist/structure/parse.d.ts +66 -0
  513. package/dist/structure/parse.js +1410 -0
  514. package/dist/structure/partial-occupancy.d.ts +25 -0
  515. package/dist/structure/partial-occupancy.js +99 -0
  516. package/dist/structure/pbc.d.ts +9 -0
  517. package/dist/structure/pbc.js +127 -0
  518. package/dist/structure/supercell.d.ts +8 -0
  519. package/dist/structure/supercell.js +170 -0
  520. package/dist/structure/validation.d.ts +2 -0
  521. package/dist/structure/validation.js +10 -0
  522. package/dist/symmetry/SymmetryStats.svelte +226 -0
  523. package/dist/symmetry/SymmetryStats.svelte.d.ts +21 -0
  524. package/dist/symmetry/WyckoffTable.svelte +120 -0
  525. package/dist/symmetry/WyckoffTable.svelte.d.ts +11 -0
  526. package/dist/symmetry/cell-transform.d.ts +12 -0
  527. package/dist/symmetry/cell-transform.js +91 -0
  528. package/dist/symmetry/index.d.ts +43 -0
  529. package/dist/symmetry/index.js +226 -0
  530. package/dist/symmetry/spacegroups.d.ts +16 -0
  531. package/dist/symmetry/spacegroups.js +429 -0
  532. package/dist/table/HeatmapTable.svelte +1885 -0
  533. package/dist/table/HeatmapTable.svelte.d.ts +49 -0
  534. package/dist/table/ToggleMenu.svelte +385 -0
  535. package/dist/table/ToggleMenu.svelte.d.ts +11 -0
  536. package/dist/table/index.d.ts +72 -0
  537. package/dist/table/index.js +38 -0
  538. package/dist/theme/ThemeControl.svelte +53 -0
  539. package/dist/theme/ThemeControl.svelte.d.ts +9 -0
  540. package/dist/theme/index.d.ts +29 -0
  541. package/dist/theme/index.js +79 -0
  542. package/dist/time.d.ts +4 -0
  543. package/dist/time.js +70 -0
  544. package/dist/tooltip/KCoords.svelte +45 -0
  545. package/dist/tooltip/KCoords.svelte.d.ts +8 -0
  546. package/dist/tooltip/TooltipContent.svelte +58 -0
  547. package/dist/tooltip/TooltipContent.svelte.d.ts +31 -0
  548. package/dist/tooltip/index.d.ts +3 -0
  549. package/dist/tooltip/index.js +2 -0
  550. package/dist/tooltip/types.d.ts +8 -0
  551. package/dist/tooltip/types.js +1 -0
  552. package/dist/trajectory/Trajectory.svelte +1571 -0
  553. package/dist/trajectory/Trajectory.svelte.d.ts +78 -0
  554. package/dist/trajectory/TrajectoryError.svelte +128 -0
  555. package/dist/trajectory/TrajectoryError.svelte.d.ts +13 -0
  556. package/dist/trajectory/TrajectoryExportPane.svelte +358 -0
  557. package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +17 -0
  558. package/dist/trajectory/TrajectoryInfoPane.svelte +314 -0
  559. package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +17 -0
  560. package/dist/trajectory/constants.d.ts +6 -0
  561. package/dist/trajectory/constants.js +7 -0
  562. package/dist/trajectory/extract.d.ts +5 -0
  563. package/dist/trajectory/extract.js +162 -0
  564. package/dist/trajectory/format-detect.d.ts +10 -0
  565. package/dist/trajectory/format-detect.js +90 -0
  566. package/dist/trajectory/frame-reader.d.ts +17 -0
  567. package/dist/trajectory/frame-reader.js +299 -0
  568. package/dist/trajectory/helpers.d.ts +15 -0
  569. package/dist/trajectory/helpers.js +164 -0
  570. package/dist/trajectory/index.d.ts +63 -0
  571. package/dist/trajectory/index.js +126 -0
  572. package/dist/trajectory/parse/ase.d.ts +2 -0
  573. package/dist/trajectory/parse/ase.js +73 -0
  574. package/dist/trajectory/parse/hdf5.d.ts +2 -0
  575. package/dist/trajectory/parse/hdf5.js +127 -0
  576. package/dist/trajectory/parse/index.d.ts +12 -0
  577. package/dist/trajectory/parse/index.js +306 -0
  578. package/dist/trajectory/parse/lammps.d.ts +5 -0
  579. package/dist/trajectory/parse/lammps.js +179 -0
  580. package/dist/trajectory/parse/vasp.d.ts +2 -0
  581. package/dist/trajectory/parse/vasp.js +87 -0
  582. package/dist/trajectory/parse/xyz.d.ts +26 -0
  583. package/dist/trajectory/parse/xyz.js +123 -0
  584. package/dist/trajectory/plotting.d.ts +28 -0
  585. package/dist/trajectory/plotting.js +423 -0
  586. package/dist/trajectory/types.d.ts +11 -0
  587. package/dist/trajectory/types.js +1 -0
  588. package/dist/utils.d.ts +7 -0
  589. package/dist/utils.js +47 -0
  590. package/dist/xrd/XrdPlot.svelte +616 -0
  591. package/dist/xrd/XrdPlot.svelte.d.ts +28 -0
  592. package/dist/xrd/broadening.d.ts +20 -0
  593. package/dist/xrd/broadening.js +97 -0
  594. package/dist/xrd/calc-xrd.d.ts +37 -0
  595. package/dist/xrd/calc-xrd.js +339 -0
  596. package/dist/xrd/index.d.ts +37 -0
  597. package/dist/xrd/index.js +4 -0
  598. package/dist/xrd/parse.d.ts +13 -0
  599. package/dist/xrd/parse.js +749 -0
  600. package/license +1 -1
  601. package/package.json +237 -1458
  602. package/readme.md +98 -171
  603. package/.vscode/launch.json +0 -13
  604. package/.vscodeignore +0 -7
  605. package/dist/assets/STLExporter-BpTH3YHE.js +0 -8
  606. package/dist/assets/browser-DdDecX_W.js +0 -1
  607. package/dist/assets/export-qgn-H9y6.js +0 -2
  608. package/dist/assets/main-DiKYzti2.css +0 -1
  609. package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
  610. package/dist/extension.js +0 -31293
  611. package/dist/src/lib/FilePicker.svelte +0 -360
  612. package/dist/src/lib/Icon.svelte +0 -41
  613. package/dist/src/lib/MillerIndexInput.svelte +0 -66
  614. package/dist/src/lib/api/mp.ts +0 -26
  615. package/dist/src/lib/api/optimade.ts +0 -204
  616. package/dist/src/lib/app.css +0 -247
  617. package/dist/src/lib/brillouin/BrillouinZone.svelte +0 -549
  618. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +0 -144
  619. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +0 -146
  620. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +0 -146
  621. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +0 -476
  622. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +0 -92
  623. package/dist/src/lib/brillouin/compute.ts +0 -529
  624. package/dist/src/lib/brillouin/index.ts +0 -8
  625. package/dist/src/lib/brillouin/types.ts +0 -51
  626. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +0 -327
  627. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +0 -846
  628. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +0 -3193
  629. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +0 -94
  630. package/dist/src/lib/chempot-diagram/chempot-worker.ts +0 -11
  631. package/dist/src/lib/chempot-diagram/color.ts +0 -42
  632. package/dist/src/lib/chempot-diagram/compute.ts +0 -1014
  633. package/dist/src/lib/chempot-diagram/index.ts +0 -6
  634. package/dist/src/lib/chempot-diagram/pointer.ts +0 -56
  635. package/dist/src/lib/chempot-diagram/temperature.ts +0 -77
  636. package/dist/src/lib/chempot-diagram/types.ts +0 -130
  637. package/dist/src/lib/colors/index.ts +0 -249
  638. package/dist/src/lib/composition/BarChart.svelte +0 -297
  639. package/dist/src/lib/composition/BubbleChart.svelte +0 -218
  640. package/dist/src/lib/composition/Composition.svelte +0 -165
  641. package/dist/src/lib/composition/Formula.svelte +0 -268
  642. package/dist/src/lib/composition/FormulaFilter.svelte +0 -1257
  643. package/dist/src/lib/composition/PieChart.svelte +0 -323
  644. package/dist/src/lib/composition/format.ts +0 -155
  645. package/dist/src/lib/composition/index.ts +0 -37
  646. package/dist/src/lib/composition/parse.ts +0 -605
  647. package/dist/src/lib/constants.ts +0 -134
  648. package/dist/src/lib/controls.ts +0 -42
  649. package/dist/src/lib/convex-hull/ConvexHull.svelte +0 -157
  650. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +0 -825
  651. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +0 -1801
  652. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +0 -1398
  653. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +0 -535
  654. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +0 -125
  655. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +0 -929
  656. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +0 -131
  657. package/dist/src/lib/convex-hull/GasPressureControls.svelte +0 -247
  658. package/dist/src/lib/convex-hull/StructurePopup.svelte +0 -151
  659. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +0 -140
  660. package/dist/src/lib/convex-hull/barycentric-coords.ts +0 -246
  661. package/dist/src/lib/convex-hull/demo-temperature.ts +0 -63
  662. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +0 -405
  663. package/dist/src/lib/convex-hull/helpers.ts +0 -932
  664. package/dist/src/lib/convex-hull/index.ts +0 -202
  665. package/dist/src/lib/convex-hull/thermodynamics.ts +0 -2192
  666. package/dist/src/lib/convex-hull/types.ts +0 -267
  667. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +0 -311
  668. package/dist/src/lib/coordination/calc-coordination.ts +0 -93
  669. package/dist/src/lib/coordination/index.ts +0 -9
  670. package/dist/src/lib/effects.svelte.ts +0 -48
  671. package/dist/src/lib/element/ElementHeading.svelte +0 -26
  672. package/dist/src/lib/element/ElementPhoto.svelte +0 -57
  673. package/dist/src/lib/element/ElementStats.svelte +0 -80
  674. package/dist/src/lib/element/ElementTile.svelte +0 -484
  675. package/dist/src/lib/element/data.ts +0 -14
  676. package/dist/src/lib/element/index.ts +0 -8
  677. package/dist/src/lib/element/types.ts +0 -62
  678. package/dist/src/lib/feedback/ClickFeedback.svelte +0 -58
  679. package/dist/src/lib/feedback/DragOverlay.svelte +0 -42
  680. package/dist/src/lib/feedback/index.ts +0 -4
  681. package/dist/src/lib/fermi-surface/FermiSlice.svelte +0 -189
  682. package/dist/src/lib/fermi-surface/FermiSurface.svelte +0 -600
  683. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +0 -448
  684. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +0 -794
  685. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +0 -111
  686. package/dist/src/lib/fermi-surface/compute.ts +0 -728
  687. package/dist/src/lib/fermi-surface/constants.ts +0 -32
  688. package/dist/src/lib/fermi-surface/export.ts +0 -64
  689. package/dist/src/lib/fermi-surface/index.ts +0 -14
  690. package/dist/src/lib/fermi-surface/marching-cubes.ts +0 -3
  691. package/dist/src/lib/fermi-surface/parse.ts +0 -574
  692. package/dist/src/lib/fermi-surface/symmetry.ts +0 -56
  693. package/dist/src/lib/fermi-surface/types.ts +0 -159
  694. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +0 -1545
  695. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +0 -225
  696. package/dist/src/lib/heatmap-matrix/index.ts +0 -167
  697. package/dist/src/lib/heatmap-matrix/shared.ts +0 -7
  698. package/dist/src/lib/icons.ts +0 -650
  699. package/dist/src/lib/index.ts +0 -61
  700. package/dist/src/lib/io/decompress.ts +0 -92
  701. package/dist/src/lib/io/export.ts +0 -385
  702. package/dist/src/lib/io/fetch.ts +0 -46
  703. package/dist/src/lib/io/file-drop.ts +0 -51
  704. package/dist/src/lib/io/index.ts +0 -7
  705. package/dist/src/lib/io/is-binary.ts +0 -24
  706. package/dist/src/lib/io/types.ts +0 -8
  707. package/dist/src/lib/io/url-drop.ts +0 -141
  708. package/dist/src/lib/isosurface/Isosurface.svelte +0 -285
  709. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +0 -277
  710. package/dist/src/lib/isosurface/index.ts +0 -7
  711. package/dist/src/lib/isosurface/parse.ts +0 -656
  712. package/dist/src/lib/isosurface/slice.ts +0 -175
  713. package/dist/src/lib/isosurface/types.ts +0 -309
  714. package/dist/src/lib/labels.ts +0 -320
  715. package/dist/src/lib/layout/FullscreenToggle.svelte +0 -50
  716. package/dist/src/lib/layout/InfoCard.svelte +0 -120
  717. package/dist/src/lib/layout/InfoTag.svelte +0 -185
  718. package/dist/src/lib/layout/PropertyFilter.svelte +0 -246
  719. package/dist/src/lib/layout/SettingsSection.svelte +0 -148
  720. package/dist/src/lib/layout/SubpageGrid.svelte +0 -82
  721. package/dist/src/lib/layout/fullscreen.ts +0 -65
  722. package/dist/src/lib/layout/index.ts +0 -11
  723. package/dist/src/lib/layout/json-tree/JsonNode.svelte +0 -548
  724. package/dist/src/lib/layout/json-tree/JsonTree.svelte +0 -1230
  725. package/dist/src/lib/layout/json-tree/index.ts +0 -3
  726. package/dist/src/lib/layout/json-tree/types.ts +0 -126
  727. package/dist/src/lib/layout/json-tree/utils.ts +0 -682
  728. package/dist/src/lib/marching-cubes.ts +0 -614
  729. package/dist/src/lib/math.ts +0 -1081
  730. package/dist/src/lib/overlays/ContextMenu.svelte +0 -162
  731. package/dist/src/lib/overlays/CopyButton.svelte +0 -45
  732. package/dist/src/lib/overlays/DragControlTab.svelte +0 -98
  733. package/dist/src/lib/overlays/DraggablePane.svelte +0 -487
  734. package/dist/src/lib/overlays/InfoPaneCards.svelte +0 -149
  735. package/dist/src/lib/overlays/index.ts +0 -3
  736. package/dist/src/lib/periodic-table/PeriodicTable.svelte +0 -469
  737. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +0 -557
  738. package/dist/src/lib/periodic-table/PropertySelect.svelte +0 -37
  739. package/dist/src/lib/periodic-table/index.ts +0 -12
  740. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +0 -1086
  741. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +0 -444
  742. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +0 -126
  743. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +0 -184
  744. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +0 -391
  745. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +0 -203
  746. package/dist/src/lib/phase-diagram/build-diagram.ts +0 -186
  747. package/dist/src/lib/phase-diagram/colors.ts +0 -58
  748. package/dist/src/lib/phase-diagram/diagram-input.ts +0 -40
  749. package/dist/src/lib/phase-diagram/index.ts +0 -13
  750. package/dist/src/lib/phase-diagram/parse.ts +0 -348
  751. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +0 -1023
  752. package/dist/src/lib/phase-diagram/types.ts +0 -144
  753. package/dist/src/lib/phase-diagram/utils.ts +0 -775
  754. package/dist/src/lib/plot/AxisLabel.svelte +0 -51
  755. package/dist/src/lib/plot/BarPlot.svelte +0 -2113
  756. package/dist/src/lib/plot/BarPlotControls.svelte +0 -66
  757. package/dist/src/lib/plot/BinnedScatterPlot.svelte +0 -1114
  758. package/dist/src/lib/plot/ColorBar.svelte +0 -721
  759. package/dist/src/lib/plot/ColorScaleSelect.svelte +0 -54
  760. package/dist/src/lib/plot/ElementScatter.svelte +0 -63
  761. package/dist/src/lib/plot/FillArea.svelte +0 -223
  762. package/dist/src/lib/plot/Histogram.svelte +0 -1558
  763. package/dist/src/lib/plot/HistogramControls.svelte +0 -212
  764. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +0 -96
  765. package/dist/src/lib/plot/Line.svelte +0 -84
  766. package/dist/src/lib/plot/PlotAxis.svelte +0 -169
  767. package/dist/src/lib/plot/PlotControls.svelte +0 -537
  768. package/dist/src/lib/plot/PlotLegend.svelte +0 -569
  769. package/dist/src/lib/plot/PlotTooltip.svelte +0 -67
  770. package/dist/src/lib/plot/PortalSelect.svelte +0 -253
  771. package/dist/src/lib/plot/ReferenceLine.svelte +0 -204
  772. package/dist/src/lib/plot/ReferenceLine3D.svelte +0 -156
  773. package/dist/src/lib/plot/ReferencePlane.svelte +0 -175
  774. package/dist/src/lib/plot/ScatterPlot.svelte +0 -2778
  775. package/dist/src/lib/plot/ScatterPlot3D.svelte +0 -529
  776. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +0 -437
  777. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +0 -912
  778. package/dist/src/lib/plot/ScatterPlotControls.svelte +0 -306
  779. package/dist/src/lib/plot/ScatterPoint.svelte +0 -182
  780. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +0 -293
  781. package/dist/src/lib/plot/Surface3D.svelte +0 -197
  782. package/dist/src/lib/plot/ZeroLines.svelte +0 -97
  783. package/dist/src/lib/plot/ZoomRect.svelte +0 -23
  784. package/dist/src/lib/plot/adaptive-density.ts +0 -316
  785. package/dist/src/lib/plot/auto-place.ts +0 -184
  786. package/dist/src/lib/plot/axis-utils.ts +0 -122
  787. package/dist/src/lib/plot/binned-scatter-types.ts +0 -83
  788. package/dist/src/lib/plot/data-cleaning.ts +0 -1069
  789. package/dist/src/lib/plot/data-transform.ts +0 -69
  790. package/dist/src/lib/plot/defaults.ts +0 -9
  791. package/dist/src/lib/plot/fill-utils.ts +0 -494
  792. package/dist/src/lib/plot/hover-lock.svelte.ts +0 -60
  793. package/dist/src/lib/plot/index.ts +0 -53
  794. package/dist/src/lib/plot/interactions.ts +0 -119
  795. package/dist/src/lib/plot/layout.ts +0 -425
  796. package/dist/src/lib/plot/reference-line.ts +0 -426
  797. package/dist/src/lib/plot/scales.ts +0 -654
  798. package/dist/src/lib/plot/svg.ts +0 -23
  799. package/dist/src/lib/plot/types.ts +0 -1144
  800. package/dist/src/lib/plot/utils/label-placement.ts +0 -541
  801. package/dist/src/lib/plot/utils/series-visibility.ts +0 -140
  802. package/dist/src/lib/plot/utils.ts +0 -11
  803. package/dist/src/lib/rdf/RdfPlot.svelte +0 -247
  804. package/dist/src/lib/rdf/calc-rdf.ts +0 -167
  805. package/dist/src/lib/rdf/index.ts +0 -27
  806. package/dist/src/lib/sanitize.ts +0 -126
  807. package/dist/src/lib/settings.ts +0 -1479
  808. package/dist/src/lib/spectral/Bands.svelte +0 -1040
  809. package/dist/src/lib/spectral/BandsAndDos.svelte +0 -134
  810. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +0 -252
  811. package/dist/src/lib/spectral/Dos.svelte +0 -697
  812. package/dist/src/lib/spectral/helpers.ts +0 -1381
  813. package/dist/src/lib/spectral/index.ts +0 -8
  814. package/dist/src/lib/spectral/types.ts +0 -112
  815. package/dist/src/lib/state.svelte.ts +0 -64
  816. package/dist/src/lib/structure/Arrow.svelte +0 -72
  817. package/dist/src/lib/structure/AtomLegend.svelte +0 -815
  818. package/dist/src/lib/structure/Bond.svelte +0 -140
  819. package/dist/src/lib/structure/CanvasTooltip.svelte +0 -33
  820. package/dist/src/lib/structure/CellSelect.svelte +0 -349
  821. package/dist/src/lib/structure/Cylinder.svelte +0 -45
  822. package/dist/src/lib/structure/Lattice.svelte +0 -196
  823. package/dist/src/lib/structure/Structure.svelte +0 -2248
  824. package/dist/src/lib/structure/StructureControls.svelte +0 -1273
  825. package/dist/src/lib/structure/StructureExportPane.svelte +0 -252
  826. package/dist/src/lib/structure/StructureInfoPane.svelte +0 -737
  827. package/dist/src/lib/structure/StructureScene.svelte +0 -2255
  828. package/dist/src/lib/structure/atom-properties.ts +0 -316
  829. package/dist/src/lib/structure/bond-order-perception.ts +0 -447
  830. package/dist/src/lib/structure/bonding.ts +0 -944
  831. package/dist/src/lib/structure/export.ts +0 -861
  832. package/dist/src/lib/structure/index.ts +0 -291
  833. package/dist/src/lib/structure/label-placement.ts +0 -130
  834. package/dist/src/lib/structure/measure.ts +0 -45
  835. package/dist/src/lib/structure/parse.ts +0 -1705
  836. package/dist/src/lib/structure/partial-occupancy.ts +0 -183
  837. package/dist/src/lib/structure/pbc.ts +0 -164
  838. package/dist/src/lib/structure/supercell.ts +0 -226
  839. package/dist/src/lib/structure/validation.ts +0 -11
  840. package/dist/src/lib/symmetry/SymmetryStats.svelte +0 -226
  841. package/dist/src/lib/symmetry/WyckoffTable.svelte +0 -120
  842. package/dist/src/lib/symmetry/cell-transform.ts +0 -118
  843. package/dist/src/lib/symmetry/index.ts +0 -348
  844. package/dist/src/lib/symmetry/spacegroups.ts +0 -404
  845. package/dist/src/lib/table/HeatmapTable.svelte +0 -1833
  846. package/dist/src/lib/table/ToggleMenu.svelte +0 -385
  847. package/dist/src/lib/table/index.ts +0 -139
  848. package/dist/src/lib/theme/ThemeControl.svelte +0 -53
  849. package/dist/src/lib/theme/index.ts +0 -107
  850. package/dist/src/lib/time.ts +0 -71
  851. package/dist/src/lib/tooltip/TooltipContent.svelte +0 -58
  852. package/dist/src/lib/tooltip/index.ts +0 -2
  853. package/dist/src/lib/tooltip/types.ts +0 -13
  854. package/dist/src/lib/trajectory/Trajectory.svelte +0 -1545
  855. package/dist/src/lib/trajectory/TrajectoryError.svelte +0 -128
  856. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +0 -357
  857. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +0 -313
  858. package/dist/src/lib/trajectory/constants.ts +0 -7
  859. package/dist/src/lib/trajectory/extract.ts +0 -196
  860. package/dist/src/lib/trajectory/format-detect.ts +0 -96
  861. package/dist/src/lib/trajectory/frame-reader.ts +0 -456
  862. package/dist/src/lib/trajectory/helpers.ts +0 -217
  863. package/dist/src/lib/trajectory/index.ts +0 -218
  864. package/dist/src/lib/trajectory/parse/ase.ts +0 -109
  865. package/dist/src/lib/trajectory/parse/hdf5.ts +0 -173
  866. package/dist/src/lib/trajectory/parse/index.ts +0 -411
  867. package/dist/src/lib/trajectory/parse/lammps.ts +0 -215
  868. package/dist/src/lib/trajectory/parse/vasp.ts +0 -102
  869. package/dist/src/lib/trajectory/parse/xyz.ts +0 -143
  870. package/dist/src/lib/trajectory/plotting.ts +0 -599
  871. package/dist/src/lib/trajectory/types.ts +0 -13
  872. package/dist/src/lib/utils.ts +0 -56
  873. package/dist/src/lib/xrd/XrdPlot.svelte +0 -615
  874. package/dist/src/lib/xrd/broadening.ts +0 -130
  875. package/dist/src/lib/xrd/calc-xrd.ts +0 -397
  876. package/dist/src/lib/xrd/index.ts +0 -38
  877. package/dist/src/lib/xrd/parse.ts +0 -858
  878. package/dist/webview.js +0 -29421
  879. package/icon.png +0 -0
  880. package/matterviz-0.3.2.vsix +0 -0
  881. package/matterviz-0.3.4.vsix +0 -0
  882. package/matterviz-0.3.5.vsix +0 -0
  883. package/scripts/sync-config.ts +0 -101
  884. package/src/declarations.d.ts +0 -2
  885. package/src/extension.ts +0 -972
  886. package/src/node-io.ts +0 -65
  887. package/src/types.ts +0 -17
  888. package/src/webview/JsonBrowser.svelte +0 -1079
  889. package/src/webview/PlotPanel.svelte +0 -346
  890. package/src/webview/detect.ts +0 -444
  891. package/src/webview/main.ts +0 -764
  892. package/src/webview/plot-utils.ts +0 -250
  893. package/test-fixtures/all-viz-types.json.gz +0 -0
  894. package/test-fixtures/plot-demo-data.json.gz +0 -0
  895. package/tests/detect.test.ts +0 -604
  896. package/tests/extension.test.ts +0 -2041
  897. package/tests/node-io.test.ts +0 -39
  898. package/tests/plot-utils.test.ts +0 -302
  899. package/tests/vite-plugin-json-gz.test.ts +0 -114
  900. package/tests/vscode-mock.ts +0 -18
  901. package/tests/webview.test.ts +0 -231
  902. package/tsconfig.json +0 -20
  903. package/vite-plugin-json-gz.ts +0 -29
  904. package/vite.config.ts +0 -34
  905. package/vite.extension.config.ts +0 -34
  906. /package/dist/{src/lib/EmptyState.svelte → EmptyState.svelte} +0 -0
  907. /package/dist/{src/lib/chempot-diagram → chempot-diagram}/ChemPotScene3D.svelte +0 -0
  908. /package/dist/{src/lib/colors → colors}/alloy-colors.json +0 -0
  909. /package/dist/{src/lib/colors → colors}/dark-mode-colors.json +0 -0
  910. /package/dist/{src/lib/colors → colors}/jmol-colors.json +0 -0
  911. /package/dist/{src/lib/colors → colors}/muted-colors.json +0 -0
  912. /package/dist/{src/lib/colors → colors}/pastel-colors.json +0 -0
  913. /package/dist/{src/lib/colors → colors}/vesta-colors.json +0 -0
  914. /package/dist/{src/lib/element → element}/BohrAtom.svelte +0 -0
  915. /package/dist/{src/lib/element → element}/Nucleus.svelte +0 -0
  916. /package/dist/{src/lib/element → element}/data.json +0 -0
  917. /package/dist/{src/lib/element → element}/data.json.gz +0 -0
  918. /package/dist/{src/lib/element → element}/data.json.gz.d.ts +0 -0
  919. /package/dist/{src/lib/element → element}/data.schema.json +0 -0
  920. /package/dist/{src/lib/element-image-urls.json → element-image-urls.json} +0 -0
  921. /package/dist/{src/lib/feedback → feedback}/Spinner.svelte +0 -0
  922. /package/dist/{src/lib/feedback → feedback}/StatusMessage.svelte +0 -0
  923. /package/dist/{src/lib/layout → layout}/json-tree/JsonValue.svelte +0 -0
  924. /package/dist/{src/lib/periodic-table → periodic-table}/TableInset.svelte +0 -0
  925. /package/dist/{src/lib/theme → theme}/themes.mjs +0 -0
  926. /package/dist/{src/lib/xrd → xrd}/atomic_scattering_params.json +0 -0
@@ -0,0 +1,162 @@
1
+ import type { CompositionType } from '../composition';
2
+ import type { ShowControlsProp } from '../controls';
3
+ import type { ElementSymbol } from '../element';
4
+ import type { Point2D, Point3D, Vec3 } from '../math';
5
+ import type { Rect, Sides } from '../plot/core/layout';
6
+ import type { AnyStructure } from '../structure';
7
+ export interface StructurePopupStats {
8
+ id?: string;
9
+ formula?: string;
10
+ e_above_hull?: number;
11
+ e_form?: number;
12
+ }
13
+ export interface StructurePopupContext {
14
+ structure: AnyStructure;
15
+ stats?: StructurePopupStats;
16
+ formula_html: string;
17
+ }
18
+ export interface PhaseData {
19
+ composition: CompositionType;
20
+ energy: number;
21
+ entry_id?: string;
22
+ e_above_hull?: number;
23
+ is_stable?: boolean;
24
+ exclude_from_hull?: boolean;
25
+ energy_per_atom?: number;
26
+ e_form_per_atom?: number;
27
+ reduced_formula?: string;
28
+ name?: string;
29
+ temperatures?: number[];
30
+ free_energies?: number[];
31
+ '@module'?: string;
32
+ '@class'?: string;
33
+ correction?: number;
34
+ energy_adjustments?: Record<string, number>[];
35
+ parameters?: Record<string, unknown>;
36
+ data?: Record<string, unknown>;
37
+ structure?: Record<string, unknown>;
38
+ attributes?: Record<string, unknown>;
39
+ }
40
+ export interface ProcessedPhaseData {
41
+ entries: PhaseData[];
42
+ stable_entries: PhaseData[];
43
+ unstable_entries: PhaseData[];
44
+ elements: ElementSymbol[];
45
+ el_refs: Record<string, PhaseData>;
46
+ }
47
+ export type MarkerSymbol = // Marker symbol types for convex hull entries
48
+ `circle` | `star` | `triangle` | `cross` | `diamond` | `square` | `wye`;
49
+ export type HullFaceColorMode = `uniform` | `formation_energy` | `dominant_element` | `facet_index`;
50
+ export declare const HULL_FACE_COLOR_MODES: readonly HullFaceColorMode[];
51
+ export interface ConvexHullEntry extends PhaseData, Point3D {
52
+ is_element: boolean;
53
+ size?: number;
54
+ marker?: MarkerSymbol;
55
+ }
56
+ export interface ConvexHullConfig {
57
+ width?: number;
58
+ height?: number;
59
+ margin?: Sides;
60
+ unstable_threshold?: number;
61
+ show_labels?: boolean;
62
+ show_hull?: boolean;
63
+ point_size?: number;
64
+ line_width?: number;
65
+ font_size?: number;
66
+ colors?: {
67
+ stable?: string;
68
+ unstable?: string;
69
+ hull_line?: string;
70
+ background?: string;
71
+ text?: string;
72
+ edge?: string;
73
+ tooltip_bg?: string;
74
+ tooltip_text?: string;
75
+ annotation?: string;
76
+ };
77
+ }
78
+ export interface ConvexHullControlsType {
79
+ title?: string;
80
+ show?: ShowControlsProp;
81
+ position?: `top-left` | `top-right` | `bottom-left` | `bottom-right`;
82
+ width?: number;
83
+ show_counts?: boolean;
84
+ show_color_toggle?: boolean;
85
+ show_label_controls?: boolean;
86
+ }
87
+ export interface Plane {
88
+ normal: Point3D;
89
+ offset: number;
90
+ }
91
+ export interface ConvexHullFace {
92
+ vertices: Vec3;
93
+ plane: Plane;
94
+ centroid: Point3D;
95
+ outside_points: Set<number>;
96
+ }
97
+ export interface ConvexHullTriangle {
98
+ vertices: [Point3D, Point3D, Point3D];
99
+ normal: Point3D;
100
+ centroid: Point3D;
101
+ }
102
+ export interface LabelPlacement {
103
+ x: number;
104
+ y: number;
105
+ rect: Rect;
106
+ }
107
+ export interface HoverData3D<T = ConvexHullEntry> {
108
+ entry: T;
109
+ position: Point2D;
110
+ }
111
+ export interface PhaseStats {
112
+ total: number;
113
+ unary: number;
114
+ binary: number;
115
+ ternary: number;
116
+ quaternary: number;
117
+ quinary_plus: number;
118
+ stable: number;
119
+ unstable: number;
120
+ energy_range: {
121
+ min: number;
122
+ max: number;
123
+ avg: number;
124
+ };
125
+ hull_distance: {
126
+ max: number;
127
+ avg: number;
128
+ };
129
+ elements: number;
130
+ chemical_system: string;
131
+ max_arity: number;
132
+ }
133
+ export type PhaseArityField = Extract<keyof PhaseStats, `unary` | `binary` | `ternary` | `quaternary` | `quinary_plus`>;
134
+ export interface HighlightStyle {
135
+ effect?: `pulse` | `glow` | `size` | `color` | `both`;
136
+ color?: string;
137
+ size_multiplier?: number;
138
+ opacity?: number;
139
+ pulse_speed?: number;
140
+ }
141
+ export declare const DEFAULT_GAS_TEMP = 300;
142
+ export type GasSpecies = `O2` | `N2` | `H2` | `CO` | `CO2` | `H2O` | `F2`;
143
+ export declare const GAS_SPECIES: readonly GasSpecies[];
144
+ export declare const DEFAULT_GAS_PRESSURES: Readonly<Record<GasSpecies, number>>;
145
+ export interface GasThermodynamicsProvider {
146
+ get_standard_chemical_potential(gas: GasSpecies, T: number): number;
147
+ get_supported_gases(): GasSpecies[];
148
+ get_temperature_range(): [number, number];
149
+ }
150
+ export interface GasThermodynamicsConfig {
151
+ enabled_gases?: GasSpecies[];
152
+ pressures?: Partial<Record<GasSpecies, number>>;
153
+ provider?: GasThermodynamicsProvider;
154
+ element_to_gas?: Partial<Record<ElementSymbol, GasSpecies>>;
155
+ }
156
+ export interface GasAnalysis {
157
+ has_gas_dependent_elements: boolean;
158
+ gas_elements: ElementSymbol[];
159
+ relevant_gases: GasSpecies[];
160
+ }
161
+ export declare const GAS_CONTROL_POSITIONS: readonly ["top-left", "top-right", "bottom-left", "bottom-right"];
162
+ export type GasControlPosition = (typeof GAS_CONTROL_POSITIONS)[number];
@@ -0,0 +1,36 @@
1
+ export const HULL_FACE_COLOR_MODES = [
2
+ `uniform`,
3
+ `formation_energy`,
4
+ `dominant_element`,
5
+ `facet_index`,
6
+ ];
7
+ // --- Gas Phase Thermodynamics ---
8
+ // Default temperature (Kelvin) for gas corrections when no temperature is specified
9
+ export const DEFAULT_GAS_TEMP = 300;
10
+ // All supported gas species as an array (for iteration)
11
+ export const GAS_SPECIES = [
12
+ `O2`,
13
+ `N2`,
14
+ `H2`,
15
+ `CO`,
16
+ `CO2`,
17
+ `H2O`,
18
+ `F2`,
19
+ ];
20
+ // Default atmospheric partial pressures (in bar)
21
+ export const DEFAULT_GAS_PRESSURES = {
22
+ O2: 0.2095, // ~21% in atmosphere
23
+ N2: 0.7809, // ~78% in atmosphere
24
+ H2: 0.1, // typical experimental
25
+ CO: 1e-6, // trace
26
+ CO2: 3.95e-4, // ~400 ppm in atmosphere
27
+ H2O: 0.03, // ~3% humidity
28
+ F2: 0.1, // typical experimental
29
+ };
30
+ // Position options for UI control panels (e.g., GasPressureControls)
31
+ export const GAS_CONTROL_POSITIONS = [
32
+ `top-left`,
33
+ `top-right`,
34
+ `bottom-left`,
35
+ `bottom-right`,
36
+ ];
@@ -0,0 +1,311 @@
1
+ <script lang="ts">
2
+ import { PLOT_COLORS } from '../colors'
3
+ import { StatusMessage } from '../feedback'
4
+ import { create_file_drop_handler } from '../io'
5
+ import { format_value } from '../labels'
6
+ import { BarPlot } from '../plot'
7
+ import type {
8
+ AxisConfig,
9
+ BarHandlerProps,
10
+ BarSeries,
11
+ Orientation,
12
+ } from '../plot/core/types'
13
+ import type { AnyStructure } from '../structure'
14
+ import type { BondingStrategy } from '../structure/bonding'
15
+ import { parse_any_structure } from '../structure/parse'
16
+ import { is_crystal } from '../structure/validation'
17
+ import type { ComponentProps } from 'svelte'
18
+ import { SvelteMap, SvelteSet } from 'svelte/reactivity'
19
+ import { calc_coordination_nums, type CoordinationData } from './calc-coordination'
20
+ import type { SplitMode } from './index'
21
+ import { to_error } from '../utils'
22
+
23
+ type CoordinationMetadata = {
24
+ element?: string
25
+ structure_label?: string
26
+ } & Record<string, unknown>
27
+
28
+ interface StructureEntry {
29
+ label: string
30
+ structure: AnyStructure
31
+ color?: string
32
+ data?: CoordinationData
33
+ }
34
+ let {
35
+ structures,
36
+ strategy = `electroneg_ratio`,
37
+ split_mode = `by_element`,
38
+ mode = $bindable(`grouped`),
39
+ orientation = `vertical` as Orientation,
40
+ x_axis = {},
41
+ y_axis = {},
42
+ allow_file_drop = true,
43
+ on_file_drop,
44
+ loading = $bindable(false),
45
+ error_msg = $bindable(),
46
+ ...rest
47
+ }: Omit<ComponentProps<typeof BarPlot>, `series`> & {
48
+ structures:
49
+ | AnyStructure
50
+ | Record<string, AnyStructure | { structure: AnyStructure; color?: string }>
51
+ | StructureEntry[]
52
+ strategy?: BondingStrategy
53
+ split_mode?: SplitMode
54
+ x_axis?: AxisConfig
55
+ y_axis?: AxisConfig
56
+ allow_file_drop?: boolean
57
+ on_file_drop?: (content: string | ArrayBuffer, filename: string) => void
58
+ loading?: boolean
59
+ error_msg?: string
60
+ } = $props()
61
+
62
+ let dragover = $state(false)
63
+ let dropped_entries = $state<StructureEntry[]>([])
64
+ let is_horizontal = $derived(orientation === `horizontal`)
65
+
66
+ // Normalize input to consistent array of { label, structure, color }
67
+ const structure_entries = $derived.by<StructureEntry[]>(() => {
68
+ if (!structures) return []
69
+
70
+ const base_entries = Array.isArray(structures)
71
+ ? (structures as StructureEntry[])
72
+ : (is_crystal(structures)
73
+ ? [{ label: `Structure`, structure: structures as AnyStructure }]
74
+ : Object.entries(
75
+ structures as Record<
76
+ string,
77
+ AnyStructure | { structure: AnyStructure; color?: string }
78
+ >,
79
+ ).map(([label, value]) =>
80
+ `structure` in value
81
+ ? { label, ...value }
82
+ : { label, structure: value as AnyStructure }
83
+ ))
84
+
85
+ // Merge user-provided structures with dropped structures
86
+ return [...base_entries, ...dropped_entries]
87
+ })
88
+
89
+ // Compute coordination data for each structure
90
+ const entries_with_data = $derived(structure_entries.map((entry) => ({
91
+ ...entry,
92
+ data: calc_coordination_nums(entry.structure, strategy),
93
+ })))
94
+
95
+ // Compute appropriate ranges
96
+ const ranges = $derived.by(() => {
97
+ // CN axis should always start at 0 and show at least [0,4]
98
+ let max_cn = 4 // minimum max value
99
+ for (const entry of entries_with_data) {
100
+ for (const [cn] of entry.data.cn_histogram) max_cn = Math.max(max_cn, cn)
101
+ }
102
+ const cn_range: [number, number] = [-0.5, max_cn + 0.5]
103
+
104
+ return { count: [0, null] as [number, null], cn: cn_range } // Count axis should always start at 0
105
+ })
106
+
107
+ // Derive integer CN ticks for axis labels
108
+ const cn_ticks = $derived.by(() => {
109
+ const all_cns = new SvelteSet<number>()
110
+ // Always include minimum CN values 0-4
111
+ for (let idx = 0; idx <= 4; idx++) all_cns.add(idx)
112
+ // Add actual CN values from data
113
+ for (const entry of entries_with_data) {
114
+ for (const [cn] of entry.data.cn_histogram) all_cns.add(cn)
115
+ }
116
+ return Array.from(all_cns).sort((cn1, cn2) => cn1 - cn2)
117
+ })
118
+
119
+ // Build BarPlot series based on split_mode
120
+ const bar_series = $derived.by<BarSeries<CoordinationMetadata>[]>(() => {
121
+ if (split_mode === `by_element`) {
122
+ // One series per element across all structures
123
+ const element_series_map = new SvelteMap<string, Map<number, number>>()
124
+
125
+ // Collect all unique CNs across all elements
126
+ const all_cns = new SvelteSet<number>()
127
+
128
+ for (const entry of entries_with_data) {
129
+ for (const [element, cn_histogram] of entry.data.cn_histogram_by_element) {
130
+ if (!element_series_map.has(element)) {
131
+ element_series_map.set(element, new SvelteMap())
132
+ }
133
+ const element_map = element_series_map.get(element)
134
+ if (!element_map) continue
135
+
136
+ for (const [cn, count] of cn_histogram) {
137
+ all_cns.add(cn)
138
+ element_map.set(cn, (element_map.get(cn) ?? 0) + count)
139
+ }
140
+ }
141
+ }
142
+
143
+ // Sort CNs for consistent x-axis
144
+ const sorted_cns = Array.from(all_cns).sort((a, b) => a - b)
145
+
146
+ // Convert map to array and ensure all series have same x-values
147
+ return Array.from(element_series_map.entries())
148
+ .sort((a, b) => a[0].localeCompare(b[0]))
149
+ .map(([element, cn_map], idx) => {
150
+ return {
151
+ x: sorted_cns,
152
+ y: sorted_cns.map((cn) => cn_map.get(cn) ?? 0),
153
+ label: element,
154
+ color: PLOT_COLORS[idx % PLOT_COLORS.length],
155
+ bar_width: 0.8,
156
+ visible: true,
157
+ metadata: { element },
158
+ }
159
+ })
160
+ } else if (split_mode === `by_structure`) {
161
+ // One series per structure
162
+ // First collect all unique CNs
163
+ const all_cns = new SvelteSet<number>()
164
+ for (const entry of entries_with_data) {
165
+ for (const [cn] of entry.data.cn_histogram) {
166
+ all_cns.add(cn)
167
+ }
168
+ }
169
+ const sorted_cns = Array.from(all_cns).sort((a, b) => a - b)
170
+
171
+ return entries_with_data.map((entry, idx) => {
172
+ return {
173
+ x: sorted_cns,
174
+ y: sorted_cns.map((cn) => entry.data.cn_histogram.get(cn) ?? 0),
175
+ label: entry.label,
176
+ color: entry.color ?? PLOT_COLORS[idx % PLOT_COLORS.length],
177
+ bar_width: 0.8,
178
+ visible: true,
179
+ metadata: { structure_label: entry.label },
180
+ }
181
+ })
182
+ }
183
+ // split_mode === 'none': combine all into single series
184
+ const combined_histogram = new SvelteMap<number, number>()
185
+
186
+ for (const entry of entries_with_data) {
187
+ for (const [cn, count] of entry.data.cn_histogram) {
188
+ combined_histogram.set(cn, (combined_histogram.get(cn) ?? 0) + count)
189
+ }
190
+ }
191
+
192
+ const x_vals = Array.from(combined_histogram.keys()).sort((a, b) => a - b)
193
+ const y_vals = x_vals.map((cn) => combined_histogram.get(cn) ?? 0)
194
+
195
+ return [
196
+ {
197
+ x: x_vals,
198
+ y: y_vals,
199
+ label: `All Sites`,
200
+ color: PLOT_COLORS[0],
201
+ bar_width: 0.8,
202
+ visible: true,
203
+ metadata: {},
204
+ },
205
+ ]
206
+ })
207
+
208
+ const compute_and_add = (content: string | ArrayBuffer, filename: string) => {
209
+ try {
210
+ const text_content = content instanceof ArrayBuffer
211
+ ? new TextDecoder().decode(content)
212
+ : content
213
+ const parsed_structure = parse_any_structure(text_content, filename)
214
+ if (is_crystal(parsed_structure)) {
215
+ dropped_entries = [{
216
+ label: filename || `Dropped structure`,
217
+ structure: parsed_structure,
218
+ }, ...dropped_entries]
219
+ } else {
220
+ error_msg = `Structure has no lattice or sites; cannot compute coordination`
221
+ }
222
+ } catch (exc) {
223
+ error_msg = `Failed to process structure: ${
224
+ to_error(exc).message
225
+ }`
226
+ }
227
+ }
228
+
229
+ const handle_file_drop = create_file_drop_handler({
230
+ allow: () => allow_file_drop,
231
+ on_drop: (content, filename) =>
232
+ (on_file_drop || compute_and_add)(content, filename),
233
+ on_error: (msg) => {
234
+ error_msg = msg
235
+ },
236
+ set_loading: (val) => {
237
+ loading = val
238
+ if (val) [error_msg, dragover] = [undefined, false]
239
+ },
240
+ })
241
+
242
+ let display = $state({ x_zero_line: false, y_zero_line: false })
243
+ // Update display when orientation changes
244
+ $effect(() => {
245
+ display.x_zero_line = is_horizontal
246
+ display.y_zero_line = !is_horizontal
247
+ })
248
+
249
+ const cn_axis = { label: `Coordination Number`, format: `d` }
250
+ const count_axis = { label: `Count`, format: `d` }
251
+ </script>
252
+
253
+ <StatusMessage bind:message={error_msg} type="error" dismissible />
254
+
255
+ {#if bar_series.length === 0}
256
+ <StatusMessage
257
+ message={allow_file_drop
258
+ ? `Drag and drop structure files here to compute coordination numbers`
259
+ : `No coordination data to display`}
260
+ />
261
+ {:else}
262
+ {#snippet tooltip(info: BarHandlerProps<CoordinationMetadata>)}
263
+ {@const cn = info.x}
264
+ {@const count = info.y}
265
+ {@const element = info.metadata?.element}
266
+ {@const structure_label = info.metadata?.structure_label}
267
+ {#if element}
268
+ {element} —
269
+ {/if}
270
+ {#if structure_label}
271
+ {structure_label} —
272
+ {/if}
273
+ CN: {format_value(cn, `.0f`)}
274
+ <br />
275
+ Sites: {format_value(count, `.0f`)}
276
+ {/snippet}
277
+
278
+ <BarPlot
279
+ {...rest}
280
+ series={bar_series}
281
+ bind:orientation
282
+ bind:mode
283
+ x_axis={{
284
+ ...(is_horizontal ? count_axis : cn_axis),
285
+ range: is_horizontal ? ranges.count : ranges.cn,
286
+ ticks: is_horizontal ? undefined : cn_ticks,
287
+ ...x_axis,
288
+ label_shift: { y: 20, ...(is_horizontal ? y_axis : x_axis).label_shift },
289
+ }}
290
+ y_axis={{
291
+ ...(is_horizontal ? cn_axis : count_axis),
292
+ range: is_horizontal ? ranges.cn : ranges.count,
293
+ ticks: is_horizontal ? cn_ticks : undefined,
294
+ ...y_axis,
295
+ label_shift: { x: 2, ...(is_horizontal ? x_axis : y_axis).label_shift },
296
+ }}
297
+ bind:display
298
+ {tooltip}
299
+ ondrop={handle_file_drop}
300
+ ondragover={(event) => {
301
+ event.preventDefault()
302
+ if (!allow_file_drop) return
303
+ dragover = true
304
+ }}
305
+ ondragleave={(event) => {
306
+ event.preventDefault()
307
+ dragover = false
308
+ }}
309
+ class={(rest.class ?? ``) + (dragover ? ` dragover` : ``)}
310
+ />
311
+ {/if}
@@ -0,0 +1,30 @@
1
+ import { BarPlot } from '../plot';
2
+ import type { AxisConfig } from '../plot/core/types';
3
+ import type { AnyStructure } from '../structure';
4
+ import type { BondingStrategy } from '../structure/bonding';
5
+ import type { ComponentProps } from 'svelte';
6
+ import { type CoordinationData } from './calc-coordination';
7
+ import type { SplitMode } from './index';
8
+ interface StructureEntry {
9
+ label: string;
10
+ structure: AnyStructure;
11
+ color?: string;
12
+ data?: CoordinationData;
13
+ }
14
+ type $$ComponentProps = Omit<ComponentProps<typeof BarPlot>, `series`> & {
15
+ structures: AnyStructure | Record<string, AnyStructure | {
16
+ structure: AnyStructure;
17
+ color?: string;
18
+ }> | StructureEntry[];
19
+ strategy?: BondingStrategy;
20
+ split_mode?: SplitMode;
21
+ x_axis?: AxisConfig;
22
+ y_axis?: AxisConfig;
23
+ allow_file_drop?: boolean;
24
+ on_file_drop?: (content: string | ArrayBuffer, filename: string) => void;
25
+ loading?: boolean;
26
+ error_msg?: string;
27
+ };
28
+ declare const CoordinationBarPlot: import("svelte").Component<$$ComponentProps, {}, "mode" | "loading" | "error_msg">;
29
+ type CoordinationBarPlot = ReturnType<typeof CoordinationBarPlot>;
30
+ export default CoordinationBarPlot;
@@ -0,0 +1,15 @@
1
+ import type { AnyStructure } from '../structure';
2
+ import type { BondingStrategy } from '../structure/bonding';
3
+ export interface CoordinationSite {
4
+ site_idx: number;
5
+ element: string;
6
+ coordination_num: number;
7
+ neighbor_elements: string[];
8
+ }
9
+ export interface CoordinationData {
10
+ sites: CoordinationSite[];
11
+ cn_by_element: Map<string, number[]>;
12
+ cn_histogram: Map<number, number>;
13
+ cn_histogram_by_element: Map<string, Map<number, number>>;
14
+ }
15
+ export declare function calc_coordination_nums(structure: AnyStructure, strategy?: BondingStrategy): CoordinationData;
@@ -0,0 +1,63 @@
1
+ import { BONDING_STRATEGIES } from '../structure/bonding';
2
+ // Calculate coordination numbers for all sites in a structure using the specified bonding strategy.
3
+ //
4
+ // Note: This function operates on the sites present in the structure. For structures with periodic
5
+ // boundary conditions (PBC), image atoms should be added to the structure BEFORE calling this function
6
+ // to ensure atoms at cell boundaries have their full coordination environment calculated correctly.
7
+ // Use get_pbc_image_sites() from '$lib/structure/pbc' to expand the structure with image atoms.
8
+ //
9
+ // When working with PBC-expanded structures:
10
+ // - Image atoms are appended after the original sites
11
+ // - Bonds will be calculated between original and image atoms
12
+ // - Caller should extract coordination numbers for only the first N sites (original atoms)
13
+ export function calc_coordination_nums(structure, strategy = `electroneg_ratio`) {
14
+ // Get bonds using the specified strategy
15
+ const bonds = BONDING_STRATEGIES[strategy](structure);
16
+ // Count neighbors for each site
17
+ const neighbor_counts = new Map();
18
+ const sites = structure.sites;
19
+ for (const bond of bonds) {
20
+ const { site_idx_1, site_idx_2 } = bond;
21
+ if (!neighbor_counts.has(site_idx_1)) {
22
+ neighbor_counts.set(site_idx_1, new Set());
23
+ }
24
+ if (!neighbor_counts.has(site_idx_2)) {
25
+ neighbor_counts.set(site_idx_2, new Set());
26
+ }
27
+ const neighbors_1 = neighbor_counts.get(site_idx_1);
28
+ const neighbors_2 = neighbor_counts.get(site_idx_2);
29
+ if (neighbors_1)
30
+ neighbors_1.add(site_idx_2);
31
+ if (neighbors_2)
32
+ neighbors_2.add(site_idx_1);
33
+ }
34
+ // Build coordination site data
35
+ const coordination_sites = [];
36
+ const cn_by_element = new Map();
37
+ const cn_histogram = new Map();
38
+ const cn_histogram_by_element = new Map();
39
+ for (const [site_idx, site] of sites.entries()) {
40
+ const element = site.species[0]?.element ?? `Unknown`;
41
+ const neighbors_set = neighbor_counts.get(site_idx) ?? new Set();
42
+ const coordination_num = neighbors_set.size;
43
+ // Get neighbor elements
44
+ const neighbor_elements = Array.from(neighbors_set).map((neighbor_idx) => sites[neighbor_idx].species[0]?.element ?? `Unknown`);
45
+ coordination_sites.push({ site_idx, element, coordination_num, neighbor_elements });
46
+ // Update cn_by_element
47
+ const element_array = cn_by_element.get(element) ?? [];
48
+ element_array.push(coordination_num);
49
+ cn_by_element.set(element, element_array);
50
+ // Update overall cn_histogram
51
+ cn_histogram.set(coordination_num, (cn_histogram.get(coordination_num) ?? 0) + 1);
52
+ // Update cn_histogram_by_element
53
+ const element_histogram = cn_histogram_by_element.get(element) ?? new Map();
54
+ element_histogram.set(coordination_num, (element_histogram.get(coordination_num) ?? 0) + 1);
55
+ cn_histogram_by_element.set(element, element_histogram);
56
+ }
57
+ return {
58
+ sites: coordination_sites,
59
+ cn_by_element,
60
+ cn_histogram,
61
+ cn_histogram_by_element,
62
+ };
63
+ }
@@ -0,0 +1,8 @@
1
+ export * from './calc-coordination';
2
+ export { default as CoordinationBarPlot } from './CoordinationBarPlot.svelte';
3
+ export declare const SPLIT_MODES: {
4
+ readonly by_element: "By Element";
5
+ readonly by_structure: "By Structure";
6
+ readonly none: "Combined";
7
+ };
8
+ export type SplitMode = keyof typeof SPLIT_MODES;
@@ -0,0 +1,7 @@
1
+ export * from './calc-coordination';
2
+ export { default as CoordinationBarPlot } from './CoordinationBarPlot.svelte';
3
+ export const SPLIT_MODES = {
4
+ by_element: `By Element`,
5
+ by_structure: `By Structure`,
6
+ none: `Combined`,
7
+ };
@@ -0,0 +1,12 @@
1
+ type PulseAnimationOptions = {
2
+ step?: number;
3
+ frequency?: number;
4
+ on_tick?: () => void;
5
+ reset_when_inactive?: boolean;
6
+ };
7
+ type PulseAnimation = {
8
+ readonly time: number;
9
+ readonly unit: number;
10
+ };
11
+ export declare function create_pulse_animation(active: () => boolean, options?: PulseAnimationOptions): PulseAnimation;
12
+ export {};
@@ -0,0 +1,37 @@
1
+ export function create_pulse_animation(active, options = {}) {
2
+ let time = $state(0);
3
+ let frame_id = null;
4
+ const { step = 0.02, frequency = 4, on_tick, reset_when_inactive = true } = options;
5
+ const cancel_frame = () => {
6
+ if (frame_id == null)
7
+ return;
8
+ cancelAnimationFrame(frame_id);
9
+ frame_id = null;
10
+ };
11
+ const stop = () => {
12
+ cancel_frame();
13
+ if (reset_when_inactive)
14
+ time = 0;
15
+ };
16
+ $effect(() => {
17
+ if (!active())
18
+ return stop();
19
+ const animate = () => {
20
+ time += step;
21
+ on_tick?.();
22
+ if (!active())
23
+ return stop();
24
+ frame_id = requestAnimationFrame(animate);
25
+ };
26
+ frame_id = requestAnimationFrame(animate);
27
+ return cancel_frame;
28
+ });
29
+ return {
30
+ get time() {
31
+ return time;
32
+ },
33
+ get unit() {
34
+ return 0.5 + 0.5 * Math.sin(time * frequency);
35
+ },
36
+ };
37
+ }