matterviz 0.4.1 → 0.4.2

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 (395) hide show
  1. package/dist/EmptyState.svelte +10 -4
  2. package/dist/FilePicker.svelte +12 -14
  3. package/dist/Icon.svelte +7 -4
  4. package/dist/MillerIndexInput.svelte +2 -2
  5. package/dist/app.css +53 -0
  6. package/dist/brillouin/BrillouinZone.svelte +75 -85
  7. package/dist/brillouin/BrillouinZone.svelte.d.ts +5 -7
  8. package/dist/brillouin/BrillouinZoneControls.svelte +3 -6
  9. package/dist/brillouin/BrillouinZoneExportPane.svelte +18 -14
  10. package/dist/brillouin/BrillouinZoneInfoPane.svelte +6 -10
  11. package/dist/brillouin/BrillouinZoneScene.svelte +26 -39
  12. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
  13. package/dist/chempot-diagram/ChemPotDiagram.svelte +33 -38
  14. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +62 -74
  15. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +1 -1
  16. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +511 -547
  17. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +1 -1
  18. package/dist/chempot-diagram/async-compute.svelte.js +1 -1
  19. package/dist/chempot-diagram/controls-state.svelte.js +1 -1
  20. package/dist/colors/index.d.ts +0 -4
  21. package/dist/colors/index.js +19 -20
  22. package/dist/composition/BarChart.svelte +37 -31
  23. package/dist/composition/BubbleChart.svelte +17 -17
  24. package/dist/composition/Composition.svelte +7 -11
  25. package/dist/composition/Formula.svelte +18 -25
  26. package/dist/composition/FormulaFilter.svelte +92 -95
  27. package/dist/composition/PieChart.svelte +55 -41
  28. package/dist/composition/format.js +1 -1
  29. package/dist/composition/index.d.ts +2 -0
  30. package/dist/composition/index.js +14 -0
  31. package/dist/composition/parse.d.ts +2 -2
  32. package/dist/composition/parse.js +11 -10
  33. package/dist/constants.js +11 -9
  34. package/dist/convex-hull/ConvexHull.svelte +12 -15
  35. package/dist/convex-hull/ConvexHull.svelte.d.ts +1 -1
  36. package/dist/convex-hull/ConvexHull2D.svelte +93 -92
  37. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
  38. package/dist/convex-hull/ConvexHull3D.svelte +109 -140
  39. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
  40. package/dist/convex-hull/ConvexHull4D.svelte +75 -94
  41. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +1 -1
  42. package/dist/convex-hull/ConvexHullChrome.svelte +36 -40
  43. package/dist/convex-hull/ConvexHullControls.svelte +46 -48
  44. package/dist/convex-hull/ConvexHullStats.svelte +193 -195
  45. package/dist/convex-hull/ConvexHullTooltip.svelte +5 -12
  46. package/dist/convex-hull/GasPressureControls.svelte +5 -12
  47. package/dist/convex-hull/StructurePopup.svelte +17 -21
  48. package/dist/convex-hull/StructurePopup.svelte.d.ts +2 -0
  49. package/dist/convex-hull/TemperatureSlider.svelte +4 -10
  50. package/dist/convex-hull/canvas-interactions.svelte.js +2 -1
  51. package/dist/convex-hull/helpers.d.ts +8 -10
  52. package/dist/convex-hull/helpers.js +36 -36
  53. package/dist/convex-hull/hull-state.svelte.d.ts +1 -1
  54. package/dist/convex-hull/thermodynamics.js +18 -17
  55. package/dist/coordination/CoordinationBarPlot.svelte +38 -33
  56. package/dist/coordination/CoordinationBarPlot.svelte.d.ts +1 -1
  57. package/dist/coordination/calc-coordination.d.ts +1 -1
  58. package/dist/coordination/calc-coordination.js +28 -25
  59. package/dist/element/BohrAtom.svelte +5 -8
  60. package/dist/element/ElementHeading.svelte +4 -1
  61. package/dist/element/ElementPhoto.svelte +11 -9
  62. package/dist/element/ElementStats.svelte +12 -10
  63. package/dist/element/ElementTile.svelte +24 -29
  64. package/dist/element/Nucleus.svelte +4 -2
  65. package/dist/element/data.d.ts +1 -2
  66. package/dist/element/helpers.d.ts +4 -0
  67. package/dist/element/helpers.js +18 -0
  68. package/dist/element/index.d.ts +1 -4
  69. package/dist/element/index.js +3 -18
  70. package/dist/feedback/DragOverlay.svelte +5 -5
  71. package/dist/feedback/DragOverlay.svelte.d.ts +2 -2
  72. package/dist/feedback/StatusMessage.svelte +7 -4
  73. package/dist/fermi-surface/FermiSlice.svelte +21 -18
  74. package/dist/fermi-surface/FermiSurface.svelte +14 -22
  75. package/dist/fermi-surface/FermiSurface.svelte.d.ts +5 -7
  76. package/dist/fermi-surface/FermiSurfaceControls.svelte +6 -20
  77. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
  78. package/dist/fermi-surface/FermiSurfaceScene.svelte +37 -64
  79. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
  80. package/dist/fermi-surface/FermiSurfaceTooltip.svelte +9 -6
  81. package/dist/fermi-surface/compute.js +3 -3
  82. package/dist/fermi-surface/parse.js +22 -24
  83. package/dist/heatmap-matrix/HeatmapMatrix.svelte +109 -148
  84. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +2 -2
  85. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +9 -7
  86. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +1 -1
  87. package/dist/heatmap-matrix/index.d.ts +5 -0
  88. package/dist/icons.d.ts +4 -0
  89. package/dist/icons.js +4 -0
  90. package/dist/io/ExportPane.svelte +10 -6
  91. package/dist/io/decompress.d.ts +2 -1
  92. package/dist/io/decompress.js +22 -35
  93. package/dist/io/export.d.ts +4 -0
  94. package/dist/io/export.js +5 -1
  95. package/dist/io/fetch.d.ts +0 -3
  96. package/dist/io/fetch.js +0 -11
  97. package/dist/io/index.d.ts +0 -1
  98. package/dist/io/index.js +2 -9
  99. package/dist/io/is-binary.d.ts +9 -0
  100. package/dist/io/is-binary.js +45 -1
  101. package/dist/io/url-drop.js +13 -25
  102. package/dist/isosurface/Isosurface.svelte +17 -23
  103. package/dist/isosurface/IsosurfaceControls.svelte +37 -42
  104. package/dist/isosurface/parse-vaspwave.d.ts +3 -0
  105. package/dist/isosurface/parse-vaspwave.js +138 -0
  106. package/dist/isosurface/parse.js +6 -6
  107. package/dist/labels.d.ts +6 -2
  108. package/dist/labels.js +43 -13
  109. package/dist/layout/FullscreenButton.svelte +2 -1
  110. package/dist/layout/FullscreenToggle.svelte +10 -4
  111. package/dist/layout/InfoCard.svelte +7 -18
  112. package/dist/layout/InfoTag.svelte +1 -3
  113. package/dist/layout/NumberRangeInput.svelte +46 -0
  114. package/dist/layout/NumberRangeInput.svelte.d.ts +12 -0
  115. package/dist/layout/PropertyFilter.svelte +2 -6
  116. package/dist/layout/SettingsSection.svelte +21 -17
  117. package/dist/layout/SubpageGrid.svelte +3 -1
  118. package/dist/layout/ViewerChrome.svelte +9 -10
  119. package/dist/layout/ViewerChrome.svelte.d.ts +2 -1
  120. package/dist/layout/fullscreen.js +3 -5
  121. package/dist/layout/fullscreen.svelte.js +1 -2
  122. package/dist/layout/index.d.ts +1 -0
  123. package/dist/layout/index.js +1 -0
  124. package/dist/layout/json-tree/JsonNode.svelte +8 -11
  125. package/dist/layout/json-tree/JsonTree.svelte +53 -77
  126. package/dist/layout/json-tree/JsonValue.svelte +7 -15
  127. package/dist/layout/json-tree/utils.js +14 -23
  128. package/dist/math.d.ts +2 -0
  129. package/dist/math.js +19 -0
  130. package/dist/overlays/ContextMenu.svelte +4 -2
  131. package/dist/overlays/CopyButton.svelte +11 -5
  132. package/dist/overlays/DragControlTab.svelte +6 -1
  133. package/dist/overlays/DraggablePane.svelte +81 -26
  134. package/dist/overlays/DraggablePane.svelte.d.ts +1 -0
  135. package/dist/overlays/GlassChip.svelte +30 -0
  136. package/dist/overlays/GlassChip.svelte.d.ts +8 -0
  137. package/dist/overlays/InfoPaneCards.svelte +11 -23
  138. package/dist/overlays/index.d.ts +7 -0
  139. package/dist/overlays/index.js +26 -0
  140. package/dist/overlays/portal.d.ts +2 -0
  141. package/dist/overlays/portal.js +14 -0
  142. package/dist/periodic-table/PeriodicTable.svelte +113 -145
  143. package/dist/periodic-table/PeriodicTable.svelte.d.ts +5 -3
  144. package/dist/periodic-table/PeriodicTableControls.svelte +11 -63
  145. package/dist/periodic-table/TableInset.svelte +9 -4
  146. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +50 -71
  147. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +6 -8
  148. package/dist/phase-diagram/PhaseDiagramControls.svelte +70 -94
  149. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +1 -1
  150. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +2 -1
  151. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +12 -12
  152. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +54 -58
  153. package/dist/phase-diagram/TdbInfoPanel.svelte +21 -15
  154. package/dist/phase-diagram/build-diagram.js +3 -3
  155. package/dist/phase-diagram/diagram-input.d.ts +1 -2
  156. package/dist/phase-diagram/parse.js +15 -15
  157. package/dist/phase-diagram/svg-to-diagram.js +21 -15
  158. package/dist/phase-diagram/utils.js +2 -3
  159. package/dist/plot/bar/BarPlot.svelte +430 -391
  160. package/dist/plot/bar/BarPlot.svelte.d.ts +2 -0
  161. package/dist/plot/bar/BarPlotControls.svelte +1 -3
  162. package/dist/plot/bar/BarPlotControls.svelte.d.ts +4 -6
  163. package/dist/plot/bar/SpacegroupBarPlot.svelte +29 -36
  164. package/dist/plot/bar/data.d.ts +5 -4
  165. package/dist/plot/bar/data.js +2 -1
  166. package/dist/plot/box/BoxPlot.svelte +301 -209
  167. package/dist/plot/box/BoxPlot.svelte.d.ts +2 -0
  168. package/dist/plot/box/Violin.svelte.d.ts +1 -0
  169. package/dist/plot/box/box-plot.js +1 -1
  170. package/dist/plot/core/auto-place.js +1 -1
  171. package/dist/plot/core/axis-utils.d.ts +12 -7
  172. package/dist/plot/core/axis-utils.js +48 -48
  173. package/dist/plot/core/components/AxisLabel.svelte +82 -20
  174. package/dist/plot/core/components/AxisLabel.svelte.d.ts +1 -0
  175. package/dist/plot/core/components/ColorBar.svelte +101 -106
  176. package/dist/plot/core/components/ColorScaleSelect.svelte +1 -1
  177. package/dist/plot/core/components/FillArea.svelte +10 -17
  178. package/dist/plot/core/components/HierarchyControls.svelte +249 -0
  179. package/dist/plot/{sunburst/SunburstControls.svelte.d.ts → core/components/HierarchyControls.svelte.d.ts} +12 -8
  180. package/dist/plot/core/components/InteractiveAxisLabel.svelte +1 -1
  181. package/dist/plot/core/components/InteractiveAxisLabel.svelte.d.ts +1 -1
  182. package/dist/plot/core/components/Line.svelte +18 -9
  183. package/dist/plot/core/components/Line.svelte.d.ts +2 -0
  184. package/dist/plot/core/components/PlotAxis.svelte +40 -17
  185. package/dist/plot/core/components/PlotControls.svelte +65 -41
  186. package/dist/plot/core/components/PlotLegend.svelte +31 -35
  187. package/dist/plot/core/components/PlotMarginals.svelte +616 -0
  188. package/dist/plot/core/components/PlotMarginals.svelte.d.ts +15 -0
  189. package/dist/plot/core/components/PlotTooltip.svelte +1 -1
  190. package/dist/plot/core/components/PortalSelect.svelte +4 -8
  191. package/dist/plot/core/components/ReferenceLine.svelte +27 -24
  192. package/dist/plot/core/components/ReferenceLine3D.svelte +54 -57
  193. package/dist/plot/core/components/ReferencePlane.svelte +7 -8
  194. package/dist/plot/core/components/ZeroLines.svelte +4 -8
  195. package/dist/plot/core/components/ZoomRect.svelte +1 -2
  196. package/dist/plot/core/components/index.d.ts +1 -0
  197. package/dist/plot/core/components/index.js +1 -0
  198. package/dist/plot/core/data-cleaning-signal.d.ts +46 -0
  199. package/dist/plot/core/data-cleaning-signal.js +467 -0
  200. package/dist/plot/core/data-cleaning.d.ts +2 -42
  201. package/dist/plot/core/data-cleaning.js +27 -474
  202. package/dist/plot/core/data-transform.js +9 -5
  203. package/dist/plot/core/fill-utils.d.ts +3 -1
  204. package/dist/plot/core/fill-utils.js +28 -6
  205. package/dist/plot/core/index.d.ts +1 -0
  206. package/dist/plot/core/index.js +1 -0
  207. package/dist/plot/core/interactions.js +0 -2
  208. package/dist/plot/core/layout.d.ts +3 -1
  209. package/dist/plot/core/layout.js +22 -13
  210. package/dist/plot/core/marginals.d.ts +170 -0
  211. package/dist/plot/core/marginals.js +436 -0
  212. package/dist/plot/core/reference-line.js +1 -1
  213. package/dist/plot/core/scales.d.ts +23 -0
  214. package/dist/plot/core/scales.js +39 -13
  215. package/dist/plot/core/types/fills.d.ts +101 -0
  216. package/dist/plot/core/types/fills.js +15 -0
  217. package/dist/plot/core/types/plot-3d.d.ts +87 -0
  218. package/dist/plot/core/types/plot-3d.js +4 -0
  219. package/dist/plot/core/types/reference-lines.d.ts +140 -0
  220. package/dist/plot/core/types/reference-lines.js +9 -0
  221. package/dist/plot/core/types.d.ts +29 -324
  222. package/dist/plot/core/types.js +23 -20
  223. package/dist/plot/core/utils/hierarchy-chart.d.ts +51 -0
  224. package/dist/plot/core/utils/hierarchy-chart.js +179 -0
  225. package/dist/plot/core/utils/hierarchy-labels.d.ts +20 -0
  226. package/dist/plot/core/utils/hierarchy-labels.js +99 -0
  227. package/dist/plot/core/utils/label-placement.js +2 -2
  228. package/dist/plot/histogram/Histogram.svelte +304 -325
  229. package/dist/plot/histogram/Histogram.svelte.d.ts +7 -7
  230. package/dist/plot/histogram/HistogramControls.svelte +30 -28
  231. package/dist/plot/histogram/histogram.d.ts +31 -0
  232. package/dist/plot/histogram/histogram.js +70 -0
  233. package/dist/plot/histogram/index.d.ts +1 -0
  234. package/dist/plot/histogram/index.js +1 -0
  235. package/dist/plot/index.d.ts +1 -0
  236. package/dist/plot/index.js +1 -0
  237. package/dist/plot/sankey/Sankey.svelte +78 -69
  238. package/dist/plot/sankey/Sankey.svelte.d.ts +2 -2
  239. package/dist/plot/sankey/SankeyControls.svelte +22 -16
  240. package/dist/plot/scatter/BinnedScatterPlot.svelte +263 -109
  241. package/dist/plot/scatter/BinnedScatterPlot.svelte.d.ts +7 -0
  242. package/dist/plot/scatter/ElementScatter.svelte +4 -1
  243. package/dist/plot/scatter/ScatterPlot.svelte +477 -385
  244. package/dist/plot/scatter/ScatterPlot.svelte.d.ts +2 -0
  245. package/dist/plot/scatter/ScatterPlotControls.svelte +18 -19
  246. package/dist/plot/scatter/ScatterPlotControls.svelte.d.ts +1 -1
  247. package/dist/plot/scatter/ScatterPoint.svelte +16 -9
  248. package/dist/plot/scatter/binned-scatter-types.d.ts +3 -2
  249. package/dist/plot/scatter/binned-scatter-types.js +6 -1
  250. package/dist/plot/scatter/scatter-data.d.ts +1 -1
  251. package/dist/plot/scatter/scatter-data.js +8 -7
  252. package/dist/plot/scatter-3d/ScatterPlot3D.svelte +25 -34
  253. package/dist/plot/scatter-3d/ScatterPlot3D.svelte.d.ts +2 -2
  254. package/dist/plot/scatter-3d/ScatterPlot3DControls.svelte +8 -5
  255. package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte +113 -116
  256. package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte.d.ts +2 -2
  257. package/dist/plot/scatter-3d/Surface3D.svelte +4 -13
  258. package/dist/plot/sunburst/Sunburst.svelte +251 -329
  259. package/dist/plot/sunburst/Sunburst.svelte.d.ts +2 -2
  260. package/dist/plot/sunburst/index.d.ts +1 -1
  261. package/dist/plot/sunburst/index.js +2 -1
  262. package/dist/plot/sunburst/render.d.ts +2 -2
  263. package/dist/plot/sunburst/render.js +47 -22
  264. package/dist/plot/sunburst/sunburst.d.ts +5 -1
  265. package/dist/plot/sunburst/sunburst.js +10 -3
  266. package/dist/plot/treemap/Treemap.svelte +907 -0
  267. package/dist/plot/treemap/Treemap.svelte.d.ts +84 -0
  268. package/dist/plot/treemap/index.d.ts +3 -0
  269. package/dist/plot/treemap/index.js +4 -0
  270. package/dist/plot/treemap/treemap.d.ts +26 -0
  271. package/dist/plot/treemap/treemap.js +99 -0
  272. package/dist/rdf/RdfPlot.svelte +22 -26
  273. package/dist/rdf/RdfPlot.svelte.d.ts +1 -1
  274. package/dist/rdf/calc-rdf.js +4 -8
  275. package/dist/sanitize.js +1 -1
  276. package/dist/scene/bind-renderer.svelte.js +14 -6
  277. package/dist/settings.d.ts +19 -9
  278. package/dist/settings.js +77 -50
  279. package/dist/spectral/Bands.svelte +223 -230
  280. package/dist/spectral/BandsAndDos.svelte +11 -9
  281. package/dist/spectral/BrillouinBandsDos.svelte +19 -27
  282. package/dist/spectral/Dos.svelte +70 -73
  283. package/dist/spectral/helpers.d.ts +3 -3
  284. package/dist/spectral/helpers.js +25 -35
  285. package/dist/state.svelte.js +5 -18
  286. package/dist/structure/Arrow.svelte +5 -18
  287. package/dist/structure/ArrowInstances.svelte +160 -0
  288. package/dist/structure/ArrowInstances.svelte.d.ts +16 -0
  289. package/dist/structure/AtomLegend.svelte +115 -75
  290. package/dist/structure/AtomLegend.svelte.d.ts +1 -1
  291. package/dist/structure/Bond.svelte +31 -23
  292. package/dist/structure/CanvasTooltip.svelte +15 -3
  293. package/dist/structure/CellSelect.svelte +11 -26
  294. package/dist/structure/Cylinder.svelte +24 -40
  295. package/dist/structure/InstancedAtoms.svelte +114 -0
  296. package/dist/structure/InstancedAtoms.svelte.d.ts +15 -0
  297. package/dist/structure/Lattice.svelte +85 -149
  298. package/dist/structure/SiteLabels.svelte +122 -0
  299. package/dist/structure/SiteLabels.svelte.d.ts +18 -0
  300. package/dist/structure/Structure.svelte +473 -419
  301. package/dist/structure/Structure.svelte.d.ts +4 -2
  302. package/dist/structure/StructureCarousel.svelte +630 -0
  303. package/dist/structure/StructureCarousel.svelte.d.ts +19 -0
  304. package/dist/structure/StructureControls.svelte +157 -399
  305. package/dist/structure/StructureControls.svelte.d.ts +1 -1
  306. package/dist/structure/StructureExportPane.svelte +17 -21
  307. package/dist/structure/StructureInfoPane.svelte +72 -66
  308. package/dist/structure/StructureInfoPane.svelte.d.ts +1 -1
  309. package/dist/structure/StructureScene.svelte +467 -476
  310. package/dist/structure/StructureScene.svelte.d.ts +3 -1
  311. package/dist/structure/StructureViewport.svelte +386 -0
  312. package/dist/structure/StructureViewport.svelte.d.ts +63 -0
  313. package/dist/structure/atom-label-placement.d.ts +16 -12
  314. package/dist/structure/atom-label-placement.js +70 -37
  315. package/dist/structure/atom-properties.d.ts +2 -0
  316. package/dist/structure/atom-properties.js +104 -38
  317. package/dist/structure/bonding.d.ts +10 -3
  318. package/dist/structure/bonding.js +84 -28
  319. package/dist/structure/edit-history.d.ts +6 -0
  320. package/dist/structure/edit-history.js +27 -0
  321. package/dist/structure/export.d.ts +1 -0
  322. package/dist/structure/export.js +39 -31
  323. package/dist/structure/format-detect.d.ts +1 -0
  324. package/dist/structure/format-detect.js +22 -0
  325. package/dist/structure/geometry.d.ts +9 -0
  326. package/dist/structure/geometry.js +27 -0
  327. package/dist/structure/index.d.ts +16 -1
  328. package/dist/structure/index.js +13 -2
  329. package/dist/structure/measure.d.ts +1 -1
  330. package/dist/structure/measure.js +6 -12
  331. package/dist/structure/parse.d.ts +2 -1
  332. package/dist/structure/parse.js +243 -222
  333. package/dist/structure/partial-occupancy.js +4 -2
  334. package/dist/structure/pbc.js +78 -98
  335. package/dist/structure/polyhedra.d.ts +0 -1
  336. package/dist/structure/polyhedra.js +3 -18
  337. package/dist/structure/supercell.d.ts +1 -2
  338. package/dist/structure/supercell.js +7 -13
  339. package/dist/symmetry/SymmetryElements.svelte +11 -15
  340. package/dist/symmetry/SymmetryStats.svelte +56 -68
  341. package/dist/symmetry/WyckoffTable.svelte +5 -24
  342. package/dist/symmetry/cell-transform.js +1 -0
  343. package/dist/symmetry/index.d.ts +1 -0
  344. package/dist/symmetry/index.js +8 -2
  345. package/dist/symmetry/spacegroups.js +3 -2
  346. package/dist/table/HeatmapTable.svelte +1102 -365
  347. package/dist/table/HeatmapTable.svelte.d.ts +12 -2
  348. package/dist/table/ToggleMenu.svelte +5 -12
  349. package/dist/table/index.d.ts +21 -6
  350. package/dist/table/index.js +34 -21
  351. package/dist/theme/ThemeControl.svelte +16 -8
  352. package/dist/theme/index.d.ts +1 -5
  353. package/dist/theme/index.js +4 -10
  354. package/dist/theme/themes.mjs +14 -7
  355. package/dist/tooltip/KCoords.svelte +4 -1
  356. package/dist/tooltip/TooltipContent.svelte +2 -5
  357. package/dist/trajectory/Trajectory.svelte +515 -308
  358. package/dist/trajectory/Trajectory.svelte.d.ts +1 -1
  359. package/dist/trajectory/TrajectoryError.svelte +11 -8
  360. package/dist/trajectory/TrajectoryExportPane.svelte +14 -31
  361. package/dist/trajectory/TrajectoryInfoPane.svelte +85 -97
  362. package/dist/trajectory/extract.js +56 -34
  363. package/dist/trajectory/format-detect.js +11 -9
  364. package/dist/trajectory/frame-reader.d.ts +2 -0
  365. package/dist/trajectory/frame-reader.js +33 -29
  366. package/dist/trajectory/helpers.d.ts +2 -0
  367. package/dist/trajectory/helpers.js +18 -7
  368. package/dist/trajectory/index.d.ts +1 -0
  369. package/dist/trajectory/index.js +3 -0
  370. package/dist/trajectory/parse/h5-utils.d.ts +13 -0
  371. package/dist/trajectory/parse/h5-utils.js +109 -0
  372. package/dist/trajectory/parse/hdf5.d.ts +1 -1
  373. package/dist/trajectory/parse/hdf5.js +116 -106
  374. package/dist/trajectory/parse/index.d.ts +2 -3
  375. package/dist/trajectory/parse/index.js +17 -20
  376. package/dist/trajectory/parse/lammps.js +8 -12
  377. package/dist/trajectory/parse/vasp.js +10 -7
  378. package/dist/trajectory/parse/vaspout-electronic.d.ts +13 -0
  379. package/dist/trajectory/parse/vaspout-electronic.js +207 -0
  380. package/dist/trajectory/parse/vaspout-h5.d.ts +5 -0
  381. package/dist/trajectory/parse/vaspout-h5.js +284 -0
  382. package/dist/trajectory/parse/xyz.js +11 -7
  383. package/dist/trajectory/plotting.d.ts +8 -9
  384. package/dist/trajectory/plotting.js +99 -27
  385. package/dist/utils.d.ts +3 -0
  386. package/dist/utils.js +7 -0
  387. package/dist/xrd/XrdPlot.svelte +47 -61
  388. package/dist/xrd/broadening.js +2 -1
  389. package/dist/xrd/calc-xrd.js +2 -4
  390. package/dist/xrd/parse.d.ts +0 -1
  391. package/dist/xrd/parse.js +56 -73
  392. package/package.json +61 -33
  393. package/dist/api/mp.d.ts +0 -6
  394. package/dist/api/mp.js +0 -22
  395. package/dist/plot/sunburst/SunburstControls.svelte +0 -200
@@ -40,12 +40,16 @@
40
40
  } = $props()
41
41
 
42
42
  let endpoints = $derived(
43
- resolve_line_endpoints(ref_line, { x_min, x_max, y_min, y_max }, {
44
- x_scale,
45
- x2_scale,
46
- y_scale,
47
- y2_scale,
48
- }),
43
+ resolve_line_endpoints(
44
+ ref_line,
45
+ { x_min, x_max, y_min, y_max },
46
+ {
47
+ x_scale,
48
+ x2_scale,
49
+ y_scale,
50
+ y2_scale,
51
+ },
52
+ ),
49
53
  )
50
54
 
51
55
  let is_focused = $state(false)
@@ -61,18 +65,16 @@
61
65
  let annotation_pos = $derived(
62
66
  endpoints && ref_line.annotation
63
67
  ? calculate_annotation_position(
64
- endpoints[0],
65
- endpoints[1],
66
- endpoints[2],
67
- endpoints[3],
68
- ref_line.annotation,
69
- )
68
+ endpoints[0],
69
+ endpoints[1],
70
+ endpoints[2],
71
+ endpoints[3],
72
+ ref_line.annotation,
73
+ )
70
74
  : null,
71
75
  )
72
76
 
73
- const make_event = (
74
- event: MouseEvent | KeyboardEvent | FocusEvent,
75
- ): RefLineEvent => ({
77
+ const make_event = (event: MouseEvent | KeyboardEvent | FocusEvent): RefLineEvent => ({
76
78
  event,
77
79
  line_idx,
78
80
  line_id: ref_line.id,
@@ -152,11 +154,12 @@
152
154
  {@const anno_padding = anno.padding ?? 2}
153
155
  {@const font_size = parseFloat(String(anno.font_size ?? 12))}
154
156
  {@const text_width = anno.text.length * font_size * 0.6}
155
- {@const anchor_offset = {
156
- start: 0,
157
- middle: text_width / 2,
158
- end: text_width,
159
- }[annotation_pos.text_anchor] ?? 0}
157
+ {@const anchor_offset =
158
+ {
159
+ start: 0,
160
+ middle: text_width / 2,
161
+ end: text_width,
162
+ }[annotation_pos.text_anchor] ?? 0}
160
163
  {#if anno.background}
161
164
  <rect
162
165
  x={annotation_pos.x - anno_padding - anchor_offset}
@@ -167,8 +170,8 @@
167
170
  rx="2"
168
171
  ry="2"
169
172
  transform={annotation_pos.rotation
170
- ? `rotate(${annotation_pos.rotation}, ${annotation_pos.x}, ${annotation_pos.y})`
171
- : undefined}
173
+ ? `rotate(${annotation_pos.rotation}, ${annotation_pos.x}, ${annotation_pos.y})`
174
+ : undefined}
172
175
  style:pointer-events="none"
173
176
  />
174
177
  {/if}
@@ -178,8 +181,8 @@
178
181
  text-anchor={annotation_pos.text_anchor}
179
182
  dominant-baseline={annotation_pos.dominant_baseline}
180
183
  transform={annotation_pos.rotation
181
- ? `rotate(${annotation_pos.rotation}, ${annotation_pos.x}, ${annotation_pos.y})`
182
- : undefined}
184
+ ? `rotate(${annotation_pos.rotation}, ${annotation_pos.x}, ${annotation_pos.y})`
185
+ : undefined}
183
186
  fill={anno.color ?? style.color}
184
187
  font-size={anno.font_size ?? `12px`}
185
188
  font-family={anno.font_family ?? `inherit`}
@@ -10,7 +10,11 @@
10
10
  import { create_to_threejs, span_or } from '../reference-line'
11
11
  import type { RefLine3D } from '../types'
12
12
 
13
- let { ref_line, scene_size = [10, 10, 5], ranges }: {
13
+ let {
14
+ ref_line,
15
+ scene_size = [10, 10, 5],
16
+ ranges,
17
+ }: {
14
18
  ref_line: RefLine3D
15
19
  scene_size?: Vec3
16
20
  ranges: { x: Vec2; y: Vec2; z: Vec2 }
@@ -38,64 +42,57 @@
38
42
  ]
39
43
 
40
44
  // Compute line endpoints based on type
41
- let endpoints = $derived.by(
42
- (): [Point3D, Point3D] | null => {
43
- if (ref_line.visible === false) return null
44
- const [x_min, x_max] = span_or(ref_line.x_span, x_range)
45
- const [y_min, y_max] = span_or(ref_line.y_span, y_range)
46
- const [z_min, z_max] = span_or(ref_line.z_span, z_range)
45
+ let endpoints = $derived.by((): [Point3D, Point3D] | null => {
46
+ if (ref_line.visible === false) return null
47
+ const [x_min, x_max] = span_or(ref_line.x_span, x_range)
48
+ const [y_min, y_max] = span_or(ref_line.y_span, y_range)
49
+ const [z_min, z_max] = span_or(ref_line.z_span, z_range)
47
50
 
48
- if (ref_line.type === `x-axis`) {
49
- return endpoints_from([x_min, ref_line.y, ref_line.z], [x_max, ref_line.y, ref_line.z])
50
- }
51
- if (ref_line.type === `y-axis`) {
52
- return endpoints_from([ref_line.x, y_min, ref_line.z], [ref_line.x, y_max, ref_line.z])
53
- }
54
- if (ref_line.type === `z-axis`) {
55
- return endpoints_from([ref_line.x, ref_line.y, z_min], [ref_line.x, ref_line.y, z_max])
56
- }
57
- if (ref_line.type === `segment`) {
58
- return endpoints_from(ref_line.p1, ref_line.p2)
59
- }
60
- if (ref_line.type === `line`) {
61
- // Extend line through two points to bounding box
62
- const [p1x, p1y, p1z] = ref_line.p1
63
- const [dx, dy, dz] = [
64
- ref_line.p2[0] - p1x,
65
- ref_line.p2[1] - p1y,
66
- ref_line.p2[2] - p1z,
67
- ]
68
- // Find t values at each boundary plane
69
- const t_values = [
70
- ...(dx !== 0 ? [(x_min - p1x) / dx, (x_max - p1x) / dx] : []),
71
- ...(dy !== 0 ? [(y_min - p1y) / dy, (y_max - p1y) / dy] : []),
72
- ...(dz !== 0 ? [(z_min - p1z) / dz, (z_max - p1z) / dz] : []),
73
- ]
74
- // Keep only t values where the resulting point is inside bounds
75
- const eps = 1e-6
76
- const valid_t = t_values.filter((t_value) => {
77
- const [px, py, pz] = [
78
- p1x + t_value * dx,
79
- p1y + t_value * dy,
80
- p1z + t_value * dz,
81
- ]
82
- return (
83
- px >= x_min - eps && px <= x_max + eps &&
84
- py >= y_min - eps && py <= y_max + eps &&
85
- pz >= z_min - eps && pz <= z_max + eps
86
- )
87
- })
88
- if (valid_t.length < 2) return null
89
- const t_min = Math.min(...valid_t)
90
- const t_max = Math.max(...valid_t)
91
- return endpoints_from(
92
- [p1x + t_min * dx, p1y + t_min * dy, p1z + t_min * dz],
93
- [p1x + t_max * dx, p1y + t_max * dy, p1z + t_max * dz],
51
+ if (ref_line.type === `x-axis`) {
52
+ return endpoints_from([x_min, ref_line.y, ref_line.z], [x_max, ref_line.y, ref_line.z])
53
+ }
54
+ if (ref_line.type === `y-axis`) {
55
+ return endpoints_from([ref_line.x, y_min, ref_line.z], [ref_line.x, y_max, ref_line.z])
56
+ }
57
+ if (ref_line.type === `z-axis`) {
58
+ return endpoints_from([ref_line.x, ref_line.y, z_min], [ref_line.x, ref_line.y, z_max])
59
+ }
60
+ if (ref_line.type === `segment`) {
61
+ return endpoints_from(ref_line.p1, ref_line.p2)
62
+ }
63
+ if (ref_line.type === `line`) {
64
+ // Extend line through two points to bounding box
65
+ const [p1x, p1y, p1z] = ref_line.p1
66
+ const [dx, dy, dz] = [ref_line.p2[0] - p1x, ref_line.p2[1] - p1y, ref_line.p2[2] - p1z]
67
+ // Find t values at each boundary plane
68
+ const t_values = [
69
+ ...(dx !== 0 ? [(x_min - p1x) / dx, (x_max - p1x) / dx] : []),
70
+ ...(dy !== 0 ? [(y_min - p1y) / dy, (y_max - p1y) / dy] : []),
71
+ ...(dz !== 0 ? [(z_min - p1z) / dz, (z_max - p1z) / dz] : []),
72
+ ]
73
+ // Keep only t values where the resulting point is inside bounds
74
+ const eps = 1e-6
75
+ const valid_t = t_values.filter((t_value) => {
76
+ const [px, py, pz] = [p1x + t_value * dx, p1y + t_value * dy, p1z + t_value * dz]
77
+ return (
78
+ px >= x_min - eps &&
79
+ px <= x_max + eps &&
80
+ py >= y_min - eps &&
81
+ py <= y_max + eps &&
82
+ pz >= z_min - eps &&
83
+ pz <= z_max + eps
94
84
  )
95
- }
96
- return null
97
- },
98
- )
85
+ })
86
+ if (valid_t.length < 2) return null
87
+ const t_min = Math.min(...valid_t)
88
+ const t_max = Math.max(...valid_t)
89
+ return endpoints_from(
90
+ [p1x + t_min * dx, p1y + t_min * dy, p1z + t_min * dz],
91
+ [p1x + t_max * dx, p1y + t_max * dy, p1z + t_max * dz],
92
+ )
93
+ }
94
+ return null
95
+ })
99
96
 
100
97
  // Line style (with defaults)
101
98
  let style = $derived({
@@ -7,7 +7,11 @@
7
7
  import { create_to_threejs, span_or } from '../reference-line'
8
8
  import type { RefPlane } from '../types'
9
9
 
10
- let { ref_plane, scene_size = [10, 10, 5], ranges }: {
10
+ let {
11
+ ref_plane,
12
+ scene_size = [10, 10, 5],
13
+ ranges,
14
+ }: {
11
15
  ref_plane: RefPlane
12
16
  scene_size?: Vec3
13
17
  ranges: { x: Vec2; y: Vec2; z: Vec2 }
@@ -101,10 +105,7 @@
101
105
  const geo = new THREE.BufferGeometry()
102
106
  const [c0, c1, c2, c3] = corners
103
107
  const verts = [c0, c1, c2, c0, c2, c3].flatMap((corner) => [corner.x, corner.y, corner.z])
104
- geo.setAttribute(
105
- `position`,
106
- new THREE.BufferAttribute(new Float32Array(verts), 3),
107
- )
108
+ geo.setAttribute(`position`, new THREE.BufferAttribute(new Float32Array(verts), 3))
108
109
  geo.computeVertexNormals()
109
110
  return geo
110
111
  }
@@ -148,9 +149,7 @@
148
149
  let wireframe_geometry: THREE.WireframeGeometry | null = $state(null)
149
150
 
150
151
  $effect(() => {
151
- const wf_geo = geometry && style.wireframe
152
- ? new THREE.WireframeGeometry(geometry)
153
- : null
152
+ const wf_geo = geometry && style.wireframe ? new THREE.WireframeGeometry(geometry) : null
154
153
  wireframe_geometry = wf_geo
155
154
  return () => wf_geo?.dispose()
156
155
  })
@@ -56,32 +56,28 @@
56
56
  Math.min(range[0], range[1]) <= 0 && Math.max(range[0], range[1]) >= 0
57
57
  </script>
58
58
 
59
- {#if display.x_zero_line && get_scale_type_name(x_scale_type) !== `log` &&
60
- !x_is_time && spans_zero(x_range)}
59
+ {#if display.x_zero_line && get_scale_type_name(x_scale_type) !== `log` && !x_is_time && spans_zero(x_range)}
61
60
  {@const zero_x = x_scale_fn(0)}
62
61
  {#if isFinite(zero_x)}
63
62
  <line class="zero-line" x1={zero_x} x2={zero_x} y1={pad.t} y2={height - pad.b} />
64
63
  {/if}
65
64
  {/if}
66
65
 
67
- {#if display.x2_zero_line && has_x2 && x2_scale_fn && x2_range &&
68
- get_scale_type_name(x2_scale_type) !== `log` && !x2_is_time && spans_zero(x2_range)}
66
+ {#if display.x2_zero_line && has_x2 && x2_scale_fn && x2_range && get_scale_type_name(x2_scale_type) !== `log` && !x2_is_time && spans_zero(x2_range)}
69
67
  {@const zero_x2 = x2_scale_fn(0)}
70
68
  {#if isFinite(zero_x2)}
71
69
  <line class="zero-line" x1={zero_x2} x2={zero_x2} y1={pad.t} y2={height - pad.b} />
72
70
  {/if}
73
71
  {/if}
74
72
 
75
- {#if display.y_zero_line && get_scale_type_name(y_scale_type) !== `log` &&
76
- spans_zero(y_range)}
73
+ {#if display.y_zero_line && get_scale_type_name(y_scale_type) !== `log` && spans_zero(y_range)}
77
74
  {@const zero_y = y_scale_fn(0)}
78
75
  {#if isFinite(zero_y)}
79
76
  <line class="zero-line" x1={pad.l} x2={width - pad.r} y1={zero_y} y2={zero_y} />
80
77
  {/if}
81
78
  {/if}
82
79
 
83
- {#if display.y2_zero_line && has_y2 && y2_scale_fn && y2_range &&
84
- get_scale_type_name(y2_scale_type) !== `log` && spans_zero(y2_range)}
80
+ {#if display.y2_zero_line && has_y2 && y2_scale_fn && y2_range && get_scale_type_name(y2_scale_type) !== `log` && spans_zero(y2_range)}
85
81
  {@const zero_y2 = y2_scale_fn(0)}
86
82
  {#if isFinite(zero_y2)}
87
83
  <line class="zero-line" x1={pad.l} x2={width - pad.r} y1={zero_y2} y2={zero_y2} />
@@ -4,8 +4,7 @@
4
4
  let { start, current }: { start: Point2D | null; current: Point2D | null } = $props()
5
5
  </script>
6
6
 
7
- {#if start && current && isFinite(start.x) && isFinite(start.y) &&
8
- isFinite(current.x) && isFinite(current.y)}
7
+ {#if start && current && isFinite(start.x) && isFinite(start.y) && isFinite(current.x) && isFinite(current.y)}
9
8
  {@const x = Math.min(start.x, current.x)}
10
9
  {@const y = Math.min(start.y, current.y)}
11
10
  {@const rect_width = Math.abs(start.x - current.x)}
@@ -8,6 +8,7 @@ export { default as Line } from './Line.svelte';
8
8
  export { default as PlotAxis } from './PlotAxis.svelte';
9
9
  export { default as PlotControls } from './PlotControls.svelte';
10
10
  export { default as PlotLegend } from './PlotLegend.svelte';
11
+ export { default as PlotMarginals } from './PlotMarginals.svelte';
11
12
  export { default as PlotTooltip } from './PlotTooltip.svelte';
12
13
  export { default as PortalSelect } from './PortalSelect.svelte';
13
14
  export { default as ReferenceLine } from './ReferenceLine.svelte';
@@ -8,6 +8,7 @@ export { default as Line } from './Line.svelte';
8
8
  export { default as PlotAxis } from './PlotAxis.svelte';
9
9
  export { default as PlotControls } from './PlotControls.svelte';
10
10
  export { default as PlotLegend } from './PlotLegend.svelte';
11
+ export { default as PlotMarginals } from './PlotMarginals.svelte';
11
12
  export { default as PlotTooltip } from './PlotTooltip.svelte';
12
13
  export { default as PortalSelect } from './PortalSelect.svelte';
13
14
  export { default as ReferenceLine } from './ReferenceLine.svelte';
@@ -0,0 +1,46 @@
1
+ export interface OscillationWeights {
2
+ derivative_variance?: number;
3
+ amplitude_growth?: number;
4
+ sign_changes?: number;
5
+ }
6
+ export type SmoothingConfig = {
7
+ type: `moving_avg`;
8
+ window: number;
9
+ } | {
10
+ type: `savgol`;
11
+ window: number;
12
+ polynomial_order?: number;
13
+ } | {
14
+ type: `gaussian`;
15
+ sigma: number;
16
+ };
17
+ export interface LocalOutlierConfig {
18
+ window_half?: number;
19
+ mad_threshold?: number;
20
+ max_iterations?: number;
21
+ }
22
+ export interface LocalOutlierResult {
23
+ kept_indices: number[];
24
+ removed_indices: number[];
25
+ iterations_used: number;
26
+ }
27
+ export interface InstabilityResult {
28
+ detected: boolean;
29
+ onset_index: number;
30
+ onset_x: number;
31
+ combined_score: number;
32
+ method_scores: {
33
+ derivative_variance: number;
34
+ amplitude_growth: number;
35
+ sign_changes: number;
36
+ };
37
+ }
38
+ export declare function compute_local_variance(values: number[], window_size: number): number[];
39
+ export declare function detect_instability(x_values: readonly number[], y_values: readonly number[], config?: {
40
+ oscillation_weights?: OscillationWeights;
41
+ oscillation_threshold?: number;
42
+ window_size?: number;
43
+ }): InstabilityResult;
44
+ export declare function smooth_moving_average(values: number[], window: number): number[];
45
+ export declare function smooth_savitzky_golay(values: number[], window: number, polynomial_order?: number): number[];
46
+ export declare function remove_local_outliers(y_values: readonly number[], config?: LocalOutlierConfig): LocalOutlierResult;