matterviz 0.3.0 → 0.3.2

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 (286) hide show
  1. package/dist/FilePicker.svelte +37 -20
  2. package/dist/Icon.svelte +2 -2
  3. package/dist/MillerIndexInput.svelte +60 -0
  4. package/dist/MillerIndexInput.svelte.d.ts +7 -0
  5. package/dist/app.css +38 -2
  6. package/dist/brillouin/BrillouinZone.svelte +20 -62
  7. package/dist/brillouin/BrillouinZone.svelte.d.ts +1 -1
  8. package/dist/brillouin/BrillouinZoneExportPane.svelte +12 -20
  9. package/dist/brillouin/BrillouinZoneScene.svelte +2 -2
  10. package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
  11. package/dist/chempot-diagram/ChemPotDiagram.svelte +192 -0
  12. package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +13 -0
  13. package/dist/chempot-diagram/ChemPotDiagram2D.svelte +677 -0
  14. package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +16 -0
  15. package/dist/chempot-diagram/ChemPotDiagram3D.svelte +2688 -0
  16. package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +16 -0
  17. package/dist/chempot-diagram/ChemPotScene3D.svelte +8 -0
  18. package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +7 -0
  19. package/dist/chempot-diagram/color.d.ts +10 -0
  20. package/dist/chempot-diagram/color.js +33 -0
  21. package/dist/chempot-diagram/compute.d.ts +38 -0
  22. package/dist/chempot-diagram/compute.js +650 -0
  23. package/dist/chempot-diagram/index.d.ts +5 -0
  24. package/dist/chempot-diagram/index.js +5 -0
  25. package/dist/chempot-diagram/pointer.d.ts +16 -0
  26. package/dist/chempot-diagram/pointer.js +40 -0
  27. package/dist/chempot-diagram/temperature.d.ts +15 -0
  28. package/dist/chempot-diagram/temperature.js +37 -0
  29. package/dist/chempot-diagram/types.d.ts +83 -0
  30. package/dist/chempot-diagram/types.js +27 -0
  31. package/dist/colors/index.d.ts +3 -1
  32. package/dist/colors/index.js +4 -0
  33. package/dist/composition/BarChart.svelte +13 -22
  34. package/dist/composition/BubbleChart.svelte +5 -3
  35. package/dist/composition/FormulaFilter.svelte +770 -90
  36. package/dist/composition/FormulaFilter.svelte.d.ts +37 -1
  37. package/dist/composition/PieChart.svelte +43 -18
  38. package/dist/composition/PieChart.svelte.d.ts +1 -1
  39. package/dist/constants.d.ts +1 -0
  40. package/dist/constants.js +2 -0
  41. package/dist/convex-hull/ConvexHull.svelte +14 -1
  42. package/dist/convex-hull/ConvexHull.svelte.d.ts +1 -1
  43. package/dist/convex-hull/ConvexHull2D.svelte +14 -45
  44. package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
  45. package/dist/convex-hull/ConvexHull3D.svelte +396 -134
  46. package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
  47. package/dist/convex-hull/ConvexHull4D.svelte +93 -42
  48. package/dist/convex-hull/ConvexHull4D.svelte.d.ts +1 -1
  49. package/dist/convex-hull/ConvexHullControls.svelte +94 -31
  50. package/dist/convex-hull/ConvexHullControls.svelte.d.ts +4 -2
  51. package/dist/convex-hull/ConvexHullStats.svelte +697 -128
  52. package/dist/convex-hull/ConvexHullStats.svelte.d.ts +6 -1
  53. package/dist/convex-hull/ConvexHullTooltip.svelte +1 -0
  54. package/dist/convex-hull/GasPressureControls.svelte +72 -38
  55. package/dist/convex-hull/GasPressureControls.svelte.d.ts +2 -1
  56. package/dist/convex-hull/TemperatureSlider.svelte +46 -19
  57. package/dist/convex-hull/TemperatureSlider.svelte.d.ts +2 -1
  58. package/dist/convex-hull/demo-temperature.d.ts +6 -0
  59. package/dist/convex-hull/demo-temperature.js +36 -0
  60. package/dist/convex-hull/gas-thermodynamics.js +16 -5
  61. package/dist/convex-hull/helpers.d.ts +7 -1
  62. package/dist/convex-hull/helpers.js +45 -15
  63. package/dist/convex-hull/index.d.ts +15 -1
  64. package/dist/convex-hull/index.js +1 -0
  65. package/dist/convex-hull/thermodynamics.d.ts +8 -21
  66. package/dist/convex-hull/thermodynamics.js +106 -17
  67. package/dist/convex-hull/types.d.ts +7 -0
  68. package/dist/convex-hull/types.js +11 -0
  69. package/dist/coordination/CoordinationBarPlot.svelte +29 -46
  70. package/dist/element/BohrAtom.svelte +1 -1
  71. package/dist/element/data.js +2 -14
  72. package/dist/element/data.json.gz +0 -0
  73. package/dist/element/index.d.ts +1 -1
  74. package/dist/element/index.js +1 -0
  75. package/dist/element/types.d.ts +1 -0
  76. package/dist/fermi-surface/FermiSurface.svelte +21 -65
  77. package/dist/fermi-surface/FermiSurface.svelte.d.ts +1 -1
  78. package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
  79. package/dist/fermi-surface/FermiSurfaceScene.svelte +1 -1
  80. package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
  81. package/dist/fermi-surface/compute.js +1 -21
  82. package/dist/fermi-surface/marching-cubes.d.ts +2 -13
  83. package/dist/fermi-surface/marching-cubes.js +2 -519
  84. package/dist/fermi-surface/parse.js +17 -23
  85. package/dist/heatmap-matrix/HeatmapMatrix.svelte +1273 -0
  86. package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +110 -0
  87. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +171 -0
  88. package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +31 -0
  89. package/dist/heatmap-matrix/index.d.ts +53 -0
  90. package/dist/heatmap-matrix/index.js +100 -0
  91. package/dist/heatmap-matrix/shared.d.ts +2 -0
  92. package/dist/heatmap-matrix/shared.js +4 -0
  93. package/dist/icons.d.ts +119 -0
  94. package/dist/icons.js +119 -0
  95. package/dist/index.d.ts +6 -1
  96. package/dist/index.js +6 -1
  97. package/dist/io/export.js +15 -3
  98. package/dist/io/file-drop.d.ts +7 -0
  99. package/dist/io/file-drop.js +43 -0
  100. package/dist/io/index.d.ts +2 -2
  101. package/dist/io/index.js +2 -112
  102. package/dist/io/types.d.ts +1 -0
  103. package/dist/io/url-drop.d.ts +2 -0
  104. package/dist/io/url-drop.js +118 -0
  105. package/dist/isosurface/Isosurface.svelte +231 -0
  106. package/dist/isosurface/Isosurface.svelte.d.ts +8 -0
  107. package/dist/isosurface/IsosurfaceControls.svelte +273 -0
  108. package/dist/isosurface/IsosurfaceControls.svelte.d.ts +9 -0
  109. package/dist/isosurface/index.d.ts +5 -0
  110. package/dist/isosurface/index.js +6 -0
  111. package/dist/isosurface/parse.d.ts +6 -0
  112. package/dist/isosurface/parse.js +548 -0
  113. package/dist/isosurface/slice.d.ts +11 -0
  114. package/dist/isosurface/slice.js +145 -0
  115. package/dist/isosurface/types.d.ts +55 -0
  116. package/dist/isosurface/types.js +178 -0
  117. package/dist/labels.d.ts +2 -1
  118. package/dist/labels.js +1 -0
  119. package/dist/layout/InfoTag.svelte +62 -62
  120. package/dist/layout/SubpageGrid.svelte +74 -0
  121. package/dist/layout/SubpageGrid.svelte.d.ts +14 -0
  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 +226 -53
  125. package/dist/layout/json-tree/JsonTree.svelte +425 -51
  126. package/dist/layout/json-tree/JsonTree.svelte.d.ts +1 -1
  127. package/dist/layout/json-tree/JsonValue.svelte +218 -97
  128. package/dist/layout/json-tree/types.d.ts +27 -2
  129. package/dist/layout/json-tree/utils.d.ts +14 -1
  130. package/dist/layout/json-tree/utils.js +254 -0
  131. package/dist/marching-cubes.d.ts +14 -0
  132. package/dist/marching-cubes.js +519 -0
  133. package/dist/math.d.ts +8 -0
  134. package/dist/math.js +374 -7
  135. package/dist/overlays/ContextMenu.svelte +3 -2
  136. package/dist/overlays/DraggablePane.svelte +163 -58
  137. package/dist/overlays/DraggablePane.svelte.d.ts +2 -0
  138. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +232 -77
  139. package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +6 -2
  140. package/dist/phase-diagram/PhaseDiagramControls.svelte +32 -11
  141. package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +3 -2
  142. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +103 -0
  143. package/dist/phase-diagram/PhaseDiagramEditorPane.svelte.d.ts +15 -0
  144. package/dist/phase-diagram/PhaseDiagramExportPane.svelte +102 -95
  145. package/dist/phase-diagram/PhaseDiagramExportPane.svelte.d.ts +7 -0
  146. package/dist/phase-diagram/PhaseDiagramTooltip.svelte +100 -26
  147. package/dist/phase-diagram/PhaseDiagramTooltip.svelte.d.ts +6 -3
  148. package/dist/phase-diagram/index.d.ts +2 -0
  149. package/dist/phase-diagram/index.js +2 -0
  150. package/dist/phase-diagram/svg-to-diagram.d.ts +2 -0
  151. package/dist/phase-diagram/svg-to-diagram.js +865 -0
  152. package/dist/phase-diagram/types.d.ts +10 -0
  153. package/dist/phase-diagram/utils.d.ts +7 -4
  154. package/dist/phase-diagram/utils.js +149 -59
  155. package/dist/plot/AxisLabel.svelte +26 -0
  156. package/dist/plot/AxisLabel.svelte.d.ts +16 -0
  157. package/dist/plot/BarPlot.svelte +473 -228
  158. package/dist/plot/BarPlot.svelte.d.ts +3 -3
  159. package/dist/plot/BarPlotControls.svelte +3 -2
  160. package/dist/plot/BarPlotControls.svelte.d.ts +1 -1
  161. package/dist/plot/ColorBar.svelte +54 -54
  162. package/dist/plot/ColorBar.svelte.d.ts +1 -1
  163. package/dist/plot/ElementScatter.svelte +4 -3
  164. package/dist/plot/FillArea.svelte +4 -1
  165. package/dist/plot/Histogram.svelte +320 -230
  166. package/dist/plot/Histogram.svelte.d.ts +2 -2
  167. package/dist/plot/HistogramControls.svelte +29 -10
  168. package/dist/plot/HistogramControls.svelte.d.ts +6 -2
  169. package/dist/plot/InteractiveAxisLabel.svelte.d.ts +2 -2
  170. package/dist/plot/PlotControls.svelte +109 -27
  171. package/dist/plot/PlotControls.svelte.d.ts +1 -1
  172. package/dist/plot/PlotLegend.svelte +1 -1
  173. package/dist/plot/PortalSelect.svelte +2 -1
  174. package/dist/plot/ReferenceLine.svelte +2 -1
  175. package/dist/plot/ReferenceLine.svelte.d.ts +1 -0
  176. package/dist/plot/ReferencePlane.svelte +1 -3
  177. package/dist/plot/ScatterPlot.svelte +343 -209
  178. package/dist/plot/ScatterPlot.svelte.d.ts +3 -3
  179. package/dist/plot/ScatterPlot3D.svelte.d.ts +2 -2
  180. package/dist/plot/ScatterPlot3DControls.svelte +203 -250
  181. package/dist/plot/ScatterPlot3DScene.svelte +4 -7
  182. package/dist/plot/ScatterPlot3DScene.svelte.d.ts +2 -2
  183. package/dist/plot/ScatterPlotControls.svelte +95 -55
  184. package/dist/plot/ScatterPlotControls.svelte.d.ts +1 -1
  185. package/dist/plot/ZeroLines.svelte +44 -0
  186. package/dist/plot/ZeroLines.svelte.d.ts +32 -0
  187. package/dist/plot/ZoomRect.svelte +21 -0
  188. package/dist/plot/ZoomRect.svelte.d.ts +8 -0
  189. package/dist/plot/axis-utils.d.ts +1 -1
  190. package/dist/plot/data-cleaning.js +1 -5
  191. package/dist/plot/index.d.ts +6 -2
  192. package/dist/plot/index.js +6 -2
  193. package/dist/plot/interactions.d.ts +8 -10
  194. package/dist/plot/interactions.js +10 -19
  195. package/dist/plot/layout.d.ts +7 -1
  196. package/dist/plot/layout.js +12 -4
  197. package/dist/plot/reference-line.d.ts +4 -21
  198. package/dist/plot/reference-line.js +7 -81
  199. package/dist/plot/types.d.ts +42 -17
  200. package/dist/plot/types.js +10 -0
  201. package/dist/plot/utils/label-placement.js +14 -11
  202. package/dist/plot/utils.d.ts +1 -0
  203. package/dist/plot/utils.js +14 -0
  204. package/dist/rdf/RdfPlot.svelte +55 -66
  205. package/dist/rdf/RdfPlot.svelte.d.ts +1 -1
  206. package/dist/rdf/index.d.ts +1 -1
  207. package/dist/rdf/index.js +1 -1
  208. package/dist/settings.d.ts +5 -0
  209. package/dist/settings.js +37 -3
  210. package/dist/spectral/Bands.svelte +515 -143
  211. package/dist/spectral/Bands.svelte.d.ts +22 -2
  212. package/dist/spectral/helpers.d.ts +23 -1
  213. package/dist/spectral/helpers.js +65 -9
  214. package/dist/spectral/types.d.ts +2 -0
  215. package/dist/structure/AtomLegend.svelte +31 -10
  216. package/dist/structure/AtomLegend.svelte.d.ts +1 -1
  217. package/dist/structure/CellSelect.svelte +92 -22
  218. package/dist/structure/Lattice.svelte +2 -0
  219. package/dist/structure/Structure.svelte +716 -173
  220. package/dist/structure/Structure.svelte.d.ts +7 -2
  221. package/dist/structure/StructureControls.svelte +26 -14
  222. package/dist/structure/StructureControls.svelte.d.ts +5 -1
  223. package/dist/structure/StructureInfoPane.svelte +7 -1
  224. package/dist/structure/StructureScene.svelte +386 -95
  225. package/dist/structure/StructureScene.svelte.d.ts +15 -4
  226. package/dist/structure/atom-properties.d.ts +6 -2
  227. package/dist/structure/atom-properties.js +38 -25
  228. package/dist/structure/export.js +10 -7
  229. package/dist/structure/ferrox-wasm-types.d.ts +3 -2
  230. package/dist/structure/ferrox-wasm-types.js +0 -3
  231. package/dist/structure/ferrox-wasm.d.ts +3 -2
  232. package/dist/structure/ferrox-wasm.js +1 -2
  233. package/dist/structure/index.d.ts +7 -0
  234. package/dist/structure/index.js +22 -0
  235. package/dist/structure/parse.js +19 -16
  236. package/dist/structure/partial-occupancy.d.ts +25 -0
  237. package/dist/structure/partial-occupancy.js +102 -0
  238. package/dist/structure/validation.js +6 -3
  239. package/dist/symmetry/SymmetryStats.svelte +18 -4
  240. package/dist/symmetry/WyckoffTable.svelte +18 -10
  241. package/dist/symmetry/index.d.ts +7 -4
  242. package/dist/symmetry/index.js +83 -18
  243. package/dist/table/HeatmapTable.svelte +468 -69
  244. package/dist/table/HeatmapTable.svelte.d.ts +13 -1
  245. package/dist/table/ToggleMenu.svelte +291 -44
  246. package/dist/table/ToggleMenu.svelte.d.ts +4 -1
  247. package/dist/table/index.d.ts +3 -0
  248. package/dist/tooltip/index.d.ts +1 -1
  249. package/dist/tooltip/index.js +1 -0
  250. package/dist/trajectory/Trajectory.svelte +147 -145
  251. package/dist/trajectory/TrajectoryExportPane.svelte +13 -9
  252. package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +1 -1
  253. package/dist/trajectory/constants.d.ts +6 -0
  254. package/dist/trajectory/constants.js +7 -0
  255. package/dist/trajectory/extract.js +3 -5
  256. package/dist/trajectory/format-detect.d.ts +9 -0
  257. package/dist/trajectory/format-detect.js +76 -0
  258. package/dist/trajectory/frame-reader.d.ts +17 -0
  259. package/dist/trajectory/frame-reader.js +339 -0
  260. package/dist/trajectory/helpers.d.ts +15 -0
  261. package/dist/trajectory/helpers.js +187 -0
  262. package/dist/trajectory/index.d.ts +1 -0
  263. package/dist/trajectory/index.js +11 -4
  264. package/dist/trajectory/parse/ase.d.ts +2 -0
  265. package/dist/trajectory/parse/ase.js +76 -0
  266. package/dist/trajectory/parse/hdf5.d.ts +2 -0
  267. package/dist/trajectory/parse/hdf5.js +121 -0
  268. package/dist/trajectory/parse/index.d.ts +12 -0
  269. package/dist/trajectory/parse/index.js +304 -0
  270. package/dist/trajectory/parse/lammps.d.ts +5 -0
  271. package/dist/trajectory/parse/lammps.js +169 -0
  272. package/dist/trajectory/parse/vasp.d.ts +2 -0
  273. package/dist/trajectory/parse/vasp.js +65 -0
  274. package/dist/trajectory/parse/xyz.d.ts +2 -0
  275. package/dist/trajectory/parse/xyz.js +109 -0
  276. package/dist/trajectory/types.d.ts +11 -0
  277. package/dist/trajectory/types.js +1 -0
  278. package/dist/utils.d.ts +2 -0
  279. package/dist/utils.js +4 -0
  280. package/dist/xrd/XrdPlot.svelte +6 -4
  281. package/dist/xrd/calc-xrd.js +0 -1
  282. package/package.json +33 -23
  283. package/readme.md +4 -4
  284. package/dist/trajectory/parse.d.ts +0 -42
  285. package/dist/trajectory/parse.js +0 -1267
  286. /package/dist/element/{data.json.d.ts → data.json.gz.d.ts} +0 -0
package/dist/settings.js CHANGED
@@ -283,19 +283,19 @@ export const SETTINGS_CONFIG = {
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  description: `Color for force vectors`,
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  },
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  force_shaft_radius: {
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- value: -0.01,
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+ value: -0.03,
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  description: `Radius of force vector shaft (negative = relative to length, positive = absolute)`,
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  minimum: -0.1,
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  maximum: 0.1,
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  },
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  force_arrow_head_radius: {
292
- value: -0.025,
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+ value: -0.06,
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  description: `Radius of force vector arrow head (negative = relative to length, positive = absolute)`,
294
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  minimum: -0.2,
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  maximum: 0.2,
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  },
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  force_arrow_head_length: {
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- value: -0.1,
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+ value: -0.15,
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  description: `Length of force vector arrow head (negative = relative to length, positive = absolute)`,
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  minimum: -0.5,
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  maximum: 0.5,
@@ -563,6 +563,12 @@ export const SETTINGS_CONFIG = {
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  minimum: 0,
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  maximum: 1,
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  },
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+ border_radius: {
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+ value: 3,
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+ description: `Corner radius for bar tops (px)`,
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+ minimum: 0,
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+ maximum: 10,
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+ },
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  },
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  line: {
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  width: {
@@ -721,6 +727,10 @@ export const SETTINGS_CONFIG = {
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  value: true,
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  description: `Show X-axis grid lines`,
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  },
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+ show_x2_grid: {
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+ value: false,
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+ description: `Show secondary X-axis grid lines`,
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+ },
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  show_y_grid: {
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  value: true,
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  description: `Show Y-axis grid lines`,
@@ -733,6 +743,10 @@ export const SETTINGS_CONFIG = {
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  value: `.2~s`,
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  description: `Number format for X-axis ticks (D3 format specifier)`,
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  },
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+ x2_format: {
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+ value: ``,
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+ description: `Number format for secondary X-axis ticks (D3 format specifier)`,
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+ },
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  y_format: {
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  value: `d`,
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  description: `Number format for Y-axis ticks (D3 format specifier)`,
@@ -920,6 +934,16 @@ export const SETTINGS_CONFIG = {
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  minimum: 0,
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  maximum: 1,
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  },
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+ hull_face_color_mode: {
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+ value: `uniform`,
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+ description: `Coloring mode for hull faces: uniform (single color), formation_energy (by E_form), dominant_element (by element), or facet_index (categorical)`,
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+ enum: {
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+ uniform: `Uniform`,
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+ formation_energy: `Formation energy`,
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+ dominant_element: `Dominant element`,
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+ facet_index: `Facet index`,
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+ },
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+ },
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  fullscreen: {
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  value: false,
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  description: `Start in fullscreen for 3D convex hull`,
@@ -1002,6 +1026,16 @@ export const SETTINGS_CONFIG = {
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  minimum: 0,
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  maximum: 1,
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  },
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+ hull_face_color_mode: {
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+ value: `dominant_element`,
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+ description: `Coloring mode for hull faces: uniform (single color), formation_energy (by E_form), dominant_element (by element), or facet_index (categorical)`,
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+ enum: {
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+ uniform: `Uniform`,
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+ formation_energy: `Formation energy`,
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+ dominant_element: `Dominant element`,
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+ facet_index: `Facet index`,
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+ },
1038
+ },
1005
1039
  max_hull_dist_show_phases: {
1006
1040
  value: 0.1,
1007
1041
  description: `Max eV/atom above hull for showing unstable entries in 4D convex hull`,