matterviz 0.3.4 → 0.3.6
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/.vscode/launch.json +13 -0
- package/.vscodeignore +7 -0
- package/dist/assets/STLExporter-BpTH3YHE.js +8 -0
- package/dist/assets/browser-DdDecX_W.js +1 -0
- package/dist/assets/export-qgn-H9y6.js +2 -0
- package/dist/assets/main-DiKYzti2.css +1 -0
- package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
- package/dist/extension.js +31293 -0
- package/dist/src/lib/FilePicker.svelte +360 -0
- package/dist/src/lib/MillerIndexInput.svelte +66 -0
- package/dist/src/lib/api/mp.ts +26 -0
- package/dist/src/lib/api/optimade.ts +204 -0
- package/dist/src/lib/app.css +247 -0
- package/dist/src/lib/brillouin/BrillouinZone.svelte +549 -0
- package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
- package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
- package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
- package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
- package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
- package/dist/src/lib/brillouin/compute.ts +529 -0
- package/dist/src/lib/brillouin/index.ts +8 -0
- package/dist/src/lib/brillouin/types.ts +51 -0
- package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
- package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
- package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
- package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
- package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
- package/dist/src/lib/chempot-diagram/color.ts +42 -0
- package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
- package/dist/src/lib/chempot-diagram/index.ts +6 -0
- package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
- package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
- package/dist/src/lib/chempot-diagram/types.ts +130 -0
- package/dist/src/lib/colors/index.ts +249 -0
- package/dist/src/lib/composition/BarChart.svelte +297 -0
- package/dist/src/lib/composition/BubbleChart.svelte +218 -0
- package/dist/src/lib/composition/Composition.svelte +165 -0
- package/dist/src/lib/composition/Formula.svelte +268 -0
- package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
- package/dist/src/lib/composition/PieChart.svelte +323 -0
- package/dist/src/lib/composition/format.ts +155 -0
- package/dist/src/lib/composition/index.ts +37 -0
- package/dist/src/lib/composition/parse.ts +605 -0
- package/dist/src/lib/constants.ts +134 -0
- package/dist/src/lib/controls.ts +42 -0
- package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
- package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
- package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
- package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
- package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
- package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
- package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
- package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
- package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
- package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
- package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
- package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
- package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
- package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
- package/dist/src/lib/convex-hull/helpers.ts +932 -0
- package/dist/src/lib/convex-hull/index.ts +202 -0
- package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
- package/dist/src/lib/convex-hull/types.ts +267 -0
- package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
- package/dist/src/lib/coordination/calc-coordination.ts +93 -0
- package/dist/src/lib/coordination/index.ts +9 -0
- package/dist/src/lib/effects.svelte.ts +48 -0
- package/dist/src/lib/element/BohrAtom.svelte +147 -0
- package/dist/src/lib/element/ElementHeading.svelte +26 -0
- package/dist/src/lib/element/ElementPhoto.svelte +57 -0
- package/dist/src/lib/element/ElementStats.svelte +80 -0
- package/dist/src/lib/element/ElementTile.svelte +484 -0
- package/dist/src/lib/element/data.json.gz.d.ts +4 -0
- package/dist/src/lib/element/data.ts +14 -0
- package/dist/src/lib/element/index.ts +8 -0
- package/dist/src/lib/element/types.ts +62 -0
- package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
- package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
- package/dist/src/lib/feedback/index.ts +4 -0
- package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
- package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
- package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
- package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
- package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
- package/dist/src/lib/fermi-surface/compute.ts +728 -0
- package/dist/src/lib/fermi-surface/constants.ts +32 -0
- package/dist/src/lib/fermi-surface/export.ts +64 -0
- package/dist/src/lib/fermi-surface/index.ts +14 -0
- package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
- package/dist/src/lib/fermi-surface/parse.ts +574 -0
- package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
- package/dist/src/lib/fermi-surface/types.ts +159 -0
- package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
- package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
- package/dist/src/lib/heatmap-matrix/index.ts +167 -0
- package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
- package/dist/src/lib/icons.ts +650 -0
- package/dist/src/lib/index.ts +61 -0
- package/dist/src/lib/io/decompress.ts +92 -0
- package/dist/src/lib/io/export.ts +385 -0
- package/dist/src/lib/io/fetch.ts +46 -0
- package/dist/src/lib/io/file-drop.ts +51 -0
- package/dist/src/lib/io/index.ts +7 -0
- package/dist/src/lib/io/is-binary.ts +24 -0
- package/dist/src/lib/io/types.ts +8 -0
- package/dist/src/lib/io/url-drop.ts +141 -0
- package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
- package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
- package/dist/src/lib/isosurface/index.ts +7 -0
- package/dist/src/lib/isosurface/parse.ts +656 -0
- package/dist/src/lib/isosurface/slice.ts +175 -0
- package/dist/src/lib/isosurface/types.ts +309 -0
- package/dist/src/lib/labels.ts +320 -0
- package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
- package/dist/src/lib/layout/InfoCard.svelte +120 -0
- package/dist/src/lib/layout/InfoTag.svelte +185 -0
- package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
- package/dist/src/lib/layout/SettingsSection.svelte +148 -0
- package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
- package/dist/src/lib/layout/fullscreen.ts +65 -0
- package/dist/src/lib/layout/index.ts +11 -0
- package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
- package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
- package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
- package/dist/src/lib/layout/json-tree/index.ts +3 -0
- package/dist/src/lib/layout/json-tree/types.ts +126 -0
- package/dist/src/lib/layout/json-tree/utils.ts +682 -0
- package/dist/src/lib/marching-cubes.ts +614 -0
- package/dist/src/lib/math.ts +1081 -0
- package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
- package/dist/src/lib/overlays/CopyButton.svelte +45 -0
- package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
- package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
- package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
- package/dist/src/lib/overlays/index.ts +3 -0
- package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
- package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
- package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
- package/dist/src/lib/periodic-table/index.ts +12 -0
- package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
- package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
- package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
- package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
- package/dist/src/lib/phase-diagram/colors.ts +58 -0
- package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
- package/dist/src/lib/phase-diagram/index.ts +13 -0
- package/dist/src/lib/phase-diagram/parse.ts +348 -0
- package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
- package/dist/src/lib/phase-diagram/types.ts +144 -0
- package/dist/src/lib/phase-diagram/utils.ts +775 -0
- package/dist/src/lib/plot/AxisLabel.svelte +51 -0
- package/dist/src/lib/plot/BarPlot.svelte +2113 -0
- package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
- package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
- package/dist/src/lib/plot/ColorBar.svelte +721 -0
- package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
- package/dist/src/lib/plot/ElementScatter.svelte +63 -0
- package/dist/src/lib/plot/FillArea.svelte +223 -0
- package/dist/src/lib/plot/Histogram.svelte +1558 -0
- package/dist/src/lib/plot/HistogramControls.svelte +212 -0
- package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
- package/dist/src/lib/plot/Line.svelte +84 -0
- package/dist/src/lib/plot/PlotAxis.svelte +169 -0
- package/dist/src/lib/plot/PlotControls.svelte +537 -0
- package/dist/src/lib/plot/PlotLegend.svelte +569 -0
- package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
- package/dist/src/lib/plot/PortalSelect.svelte +253 -0
- package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
- package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
- package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
- package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
- package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
- package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
- package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
- package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
- package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
- package/dist/src/lib/plot/Surface3D.svelte +197 -0
- package/dist/src/lib/plot/ZeroLines.svelte +97 -0
- package/dist/src/lib/plot/ZoomRect.svelte +23 -0
- package/dist/src/lib/plot/adaptive-density.ts +316 -0
- package/dist/src/lib/plot/auto-place.ts +184 -0
- package/dist/src/lib/plot/axis-utils.ts +122 -0
- package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
- package/dist/src/lib/plot/data-cleaning.ts +1069 -0
- package/dist/src/lib/plot/data-transform.ts +69 -0
- package/dist/src/lib/plot/defaults.ts +9 -0
- package/dist/src/lib/plot/fill-utils.ts +494 -0
- package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
- package/dist/src/lib/plot/index.ts +53 -0
- package/dist/src/lib/plot/interactions.ts +119 -0
- package/dist/src/lib/plot/layout.ts +425 -0
- package/dist/src/lib/plot/reference-line.ts +426 -0
- package/dist/src/lib/plot/scales.ts +654 -0
- package/dist/src/lib/plot/svg.ts +23 -0
- package/dist/src/lib/plot/types.ts +1144 -0
- package/dist/src/lib/plot/utils/label-placement.ts +541 -0
- package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
- package/dist/src/lib/plot/utils.ts +11 -0
- package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
- package/dist/src/lib/rdf/calc-rdf.ts +167 -0
- package/dist/src/lib/rdf/index.ts +27 -0
- package/dist/src/lib/sanitize.ts +126 -0
- package/dist/src/lib/settings.ts +1479 -0
- package/dist/src/lib/spectral/Bands.svelte +1040 -0
- package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
- package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
- package/dist/src/lib/spectral/Dos.svelte +697 -0
- package/dist/src/lib/spectral/helpers.ts +1381 -0
- package/dist/src/lib/spectral/index.ts +8 -0
- package/dist/src/lib/spectral/types.ts +112 -0
- package/dist/src/lib/state.svelte.ts +64 -0
- package/dist/src/lib/structure/Arrow.svelte +72 -0
- package/dist/src/lib/structure/AtomLegend.svelte +815 -0
- package/dist/src/lib/structure/Bond.svelte +140 -0
- package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
- package/dist/src/lib/structure/CellSelect.svelte +349 -0
- package/dist/src/lib/structure/Cylinder.svelte +45 -0
- package/dist/src/lib/structure/Lattice.svelte +196 -0
- package/dist/src/lib/structure/Structure.svelte +2248 -0
- package/dist/src/lib/structure/StructureControls.svelte +1273 -0
- package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
- package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
- package/dist/src/lib/structure/StructureScene.svelte +2255 -0
- package/dist/src/lib/structure/atom-properties.ts +316 -0
- package/dist/src/lib/structure/bond-order-perception.ts +447 -0
- package/dist/src/lib/structure/bonding.ts +944 -0
- package/dist/src/lib/structure/export.ts +861 -0
- package/dist/src/lib/structure/index.ts +291 -0
- package/dist/src/lib/structure/label-placement.ts +130 -0
- package/dist/src/lib/structure/measure.ts +45 -0
- package/dist/src/lib/structure/parse.ts +1705 -0
- package/dist/src/lib/structure/partial-occupancy.ts +183 -0
- package/dist/src/lib/structure/pbc.ts +164 -0
- package/dist/src/lib/structure/supercell.ts +226 -0
- package/dist/src/lib/structure/validation.ts +11 -0
- package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
- package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
- package/dist/src/lib/symmetry/cell-transform.ts +118 -0
- package/dist/src/lib/symmetry/index.ts +348 -0
- package/dist/src/lib/symmetry/spacegroups.ts +404 -0
- package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
- package/dist/src/lib/table/ToggleMenu.svelte +385 -0
- package/dist/src/lib/table/index.ts +139 -0
- package/dist/src/lib/theme/ThemeControl.svelte +53 -0
- package/dist/src/lib/theme/index.ts +107 -0
- package/dist/src/lib/theme/themes.mjs +297 -0
- package/dist/src/lib/time.ts +71 -0
- package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
- package/dist/src/lib/tooltip/index.ts +2 -0
- package/dist/src/lib/tooltip/types.ts +13 -0
- package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
- package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
- package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
- package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
- package/dist/src/lib/trajectory/constants.ts +7 -0
- package/dist/src/lib/trajectory/extract.ts +196 -0
- package/dist/src/lib/trajectory/format-detect.ts +96 -0
- package/dist/src/lib/trajectory/frame-reader.ts +456 -0
- package/dist/src/lib/trajectory/helpers.ts +217 -0
- package/dist/src/lib/trajectory/index.ts +218 -0
- package/dist/src/lib/trajectory/parse/ase.ts +109 -0
- package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
- package/dist/src/lib/trajectory/parse/index.ts +411 -0
- package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
- package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
- package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
- package/dist/src/lib/trajectory/plotting.ts +599 -0
- package/dist/src/lib/trajectory/types.ts +13 -0
- package/dist/src/lib/utils.ts +56 -0
- package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
- package/dist/src/lib/xrd/broadening.ts +130 -0
- package/dist/src/lib/xrd/calc-xrd.ts +397 -0
- package/dist/src/lib/xrd/index.ts +38 -0
- package/dist/src/lib/xrd/parse.ts +858 -0
- package/dist/webview.js +29421 -0
- package/icon.png +0 -0
- package/license +1 -1
- package/matterviz-0.3.2.vsix +0 -0
- package/matterviz-0.3.4.vsix +0 -0
- package/matterviz-0.3.5.vsix +0 -0
- package/package.json +1461 -231
- package/readme.md +171 -98
- package/scripts/sync-config.ts +101 -0
- package/src/declarations.d.ts +2 -0
- package/src/extension.ts +972 -0
- package/src/node-io.ts +65 -0
- package/src/types.ts +17 -0
- package/src/webview/JsonBrowser.svelte +1079 -0
- package/src/webview/PlotPanel.svelte +346 -0
- package/src/webview/detect.ts +444 -0
- package/src/webview/main.ts +764 -0
- package/src/webview/plot-utils.ts +250 -0
- package/test-fixtures/all-viz-types.json.gz +0 -0
- package/test-fixtures/plot-demo-data.json.gz +0 -0
- package/tests/detect.test.ts +604 -0
- package/tests/extension.test.ts +2041 -0
- package/tests/node-io.test.ts +39 -0
- package/tests/plot-utils.test.ts +302 -0
- package/tests/vite-plugin-json-gz.test.ts +114 -0
- package/tests/vscode-mock.ts +18 -0
- package/tests/webview.test.ts +231 -0
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- package/vite.extension.config.ts +34 -0
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- package/dist/FilePicker.svelte +0 -360
- package/dist/FilePicker.svelte.d.ts +0 -17
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- package/dist/MillerIndexInput.svelte +0 -66
- package/dist/MillerIndexInput.svelte.d.ts +0 -7
- package/dist/api/mp.d.ts +0 -6
- package/dist/api/mp.js +0 -22
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- package/dist/app.css +0 -240
- package/dist/brillouin/BrillouinZone.svelte +0 -543
- package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
- package/dist/brillouin/BrillouinZoneControls.svelte +0 -144
- package/dist/brillouin/BrillouinZoneControls.svelte.d.ts +0 -17
- package/dist/brillouin/BrillouinZoneExportPane.svelte +0 -148
- package/dist/brillouin/BrillouinZoneExportPane.svelte.d.ts +0 -15
- package/dist/brillouin/BrillouinZoneInfoPane.svelte +0 -146
- package/dist/brillouin/BrillouinZoneInfoPane.svelte.d.ts +0 -13
- package/dist/brillouin/BrillouinZoneScene.svelte +0 -476
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +0 -48
- package/dist/brillouin/BrillouinZoneTooltip.svelte +0 -92
- package/dist/brillouin/BrillouinZoneTooltip.svelte.d.ts +0 -8
- package/dist/brillouin/compute.d.ts +0 -17
- package/dist/brillouin/compute.js +0 -422
- package/dist/brillouin/index.d.ts +0 -8
- package/dist/brillouin/index.js +0 -8
- package/dist/brillouin/types.d.ts +0 -48
- package/dist/brillouin/types.js +0 -1
- package/dist/chempot-diagram/ChemPotDiagram.svelte +0 -327
- package/dist/chempot-diagram/ChemPotDiagram.svelte.d.ts +0 -13
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +0 -847
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- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +0 -3194
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +0 -16
- package/dist/chempot-diagram/ChemPotScene3D.svelte.d.ts +0 -7
- package/dist/chempot-diagram/async-compute.svelte.d.ts +0 -3
- package/dist/chempot-diagram/async-compute.svelte.js +0 -77
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- package/dist/structure/StructureExportPane.svelte +0 -251
- package/dist/structure/StructureExportPane.svelte.d.ts +0 -17
- package/dist/structure/StructureInfoPane.svelte +0 -434
- package/dist/structure/StructureInfoPane.svelte.d.ts +0 -18
- package/dist/structure/StructureScene.svelte +0 -1574
- package/dist/structure/StructureScene.svelte.d.ts +0 -104
- package/dist/structure/atom-properties.d.ts +0 -37
- package/dist/structure/atom-properties.js +0 -198
- package/dist/structure/bonding.d.ts +0 -33
- package/dist/structure/bonding.js +0 -304
- package/dist/structure/export.d.ts +0 -20
- package/dist/structure/export.js +0 -725
- package/dist/structure/ferrox-wasm-types.d.ts +0 -46
- package/dist/structure/ferrox-wasm-types.js +0 -18
- package/dist/structure/ferrox-wasm.d.ts +0 -94
- package/dist/structure/ferrox-wasm.js +0 -249
- package/dist/structure/index.d.ts +0 -110
- package/dist/structure/index.js +0 -168
- package/dist/structure/measure.d.ts +0 -6
- package/dist/structure/measure.js +0 -29
- package/dist/structure/parse.d.ts +0 -65
- package/dist/structure/parse.js +0 -1374
- package/dist/structure/partial-occupancy.d.ts +0 -25
- package/dist/structure/partial-occupancy.js +0 -99
- package/dist/structure/pbc.d.ts +0 -9
- package/dist/structure/pbc.js +0 -123
- package/dist/structure/supercell.d.ts +0 -8
- package/dist/structure/supercell.js +0 -137
- package/dist/structure/validation.d.ts +0 -2
- package/dist/structure/validation.js +0 -10
- package/dist/symmetry/SymmetryStats.svelte +0 -226
- package/dist/symmetry/SymmetryStats.svelte.d.ts +0 -21
- package/dist/symmetry/WyckoffTable.svelte +0 -113
- package/dist/symmetry/WyckoffTable.svelte.d.ts +0 -11
- package/dist/symmetry/cell-transform.d.ts +0 -12
- package/dist/symmetry/cell-transform.js +0 -77
- package/dist/symmetry/index.d.ts +0 -43
- package/dist/symmetry/index.js +0 -229
- package/dist/symmetry/spacegroups.d.ts +0 -9
- package/dist/symmetry/spacegroups.js +0 -394
- package/dist/table/HeatmapTable.svelte +0 -1854
- package/dist/table/HeatmapTable.svelte.d.ts +0 -49
- package/dist/table/ToggleMenu.svelte +0 -376
- package/dist/table/ToggleMenu.svelte.d.ts +0 -11
- package/dist/table/index.d.ts +0 -74
- package/dist/table/index.js +0 -38
- package/dist/theme/ThemeControl.svelte +0 -53
- package/dist/theme/ThemeControl.svelte.d.ts +0 -9
- package/dist/theme/index.d.ts +0 -29
- package/dist/theme/index.js +0 -79
- package/dist/theme/themes.mjs +0 -285
- package/dist/time.d.ts +0 -4
- package/dist/time.js +0 -70
- package/dist/tooltip/TooltipContent.svelte +0 -58
- package/dist/tooltip/TooltipContent.svelte.d.ts +0 -31
- package/dist/tooltip/index.d.ts +0 -2
- package/dist/tooltip/index.js +0 -2
- package/dist/tooltip/types.d.ts +0 -8
- package/dist/tooltip/types.js +0 -1
- package/dist/trajectory/Trajectory.svelte +0 -1517
- package/dist/trajectory/Trajectory.svelte.d.ts +0 -77
- package/dist/trajectory/TrajectoryError.svelte +0 -128
- package/dist/trajectory/TrajectoryError.svelte.d.ts +0 -13
- package/dist/trajectory/TrajectoryExportPane.svelte +0 -357
- package/dist/trajectory/TrajectoryExportPane.svelte.d.ts +0 -17
- package/dist/trajectory/TrajectoryInfoPane.svelte +0 -387
- package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +0 -17
- package/dist/trajectory/constants.d.ts +0 -6
- package/dist/trajectory/constants.js +0 -7
- package/dist/trajectory/extract.d.ts +0 -5
- package/dist/trajectory/extract.js +0 -162
- package/dist/trajectory/format-detect.d.ts +0 -9
- package/dist/trajectory/format-detect.js +0 -76
- package/dist/trajectory/frame-reader.d.ts +0 -17
- package/dist/trajectory/frame-reader.js +0 -332
- package/dist/trajectory/helpers.d.ts +0 -14
- package/dist/trajectory/helpers.js +0 -172
- package/dist/trajectory/index.d.ts +0 -63
- package/dist/trajectory/index.js +0 -126
- package/dist/trajectory/parse/ase.d.ts +0 -2
- package/dist/trajectory/parse/ase.js +0 -77
- package/dist/trajectory/parse/hdf5.d.ts +0 -2
- package/dist/trajectory/parse/hdf5.js +0 -129
- package/dist/trajectory/parse/index.d.ts +0 -12
- package/dist/trajectory/parse/index.js +0 -299
- package/dist/trajectory/parse/lammps.d.ts +0 -5
- package/dist/trajectory/parse/lammps.js +0 -179
- package/dist/trajectory/parse/vasp.d.ts +0 -2
- package/dist/trajectory/parse/vasp.js +0 -68
- package/dist/trajectory/parse/xyz.d.ts +0 -2
- package/dist/trajectory/parse/xyz.js +0 -110
- package/dist/trajectory/plotting.d.ts +0 -28
- package/dist/trajectory/plotting.js +0 -423
- package/dist/trajectory/types.d.ts +0 -11
- package/dist/trajectory/types.js +0 -1
- package/dist/utils.d.ts +0 -5
- package/dist/utils.js +0 -36
- package/dist/xrd/XrdPlot.svelte +0 -615
- package/dist/xrd/XrdPlot.svelte.d.ts +0 -28
- package/dist/xrd/broadening.d.ts +0 -20
- package/dist/xrd/broadening.js +0 -97
- package/dist/xrd/calc-xrd.d.ts +0 -37
- package/dist/xrd/calc-xrd.js +0 -337
- package/dist/xrd/index.d.ts +0 -37
- package/dist/xrd/index.js +0 -4
- package/dist/xrd/parse.d.ts +0 -13
- package/dist/xrd/parse.js +0 -749
- /package/dist/{EmptyState.svelte → src/lib/EmptyState.svelte} +0 -0
- /package/dist/{Icon.svelte → src/lib/Icon.svelte} +0 -0
- /package/dist/{chempot-diagram → src/lib/chempot-diagram}/ChemPotScene3D.svelte +0 -0
- /package/dist/{colors → src/lib/colors}/alloy-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/dark-mode-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/jmol-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/muted-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/pastel-colors.json +0 -0
- /package/dist/{colors → src/lib/colors}/vesta-colors.json +0 -0
- /package/dist/{element → src/lib/element}/Nucleus.svelte +0 -0
- /package/dist/{element → src/lib/element}/data.json +0 -0
- /package/dist/{element → src/lib/element}/data.json.gz +0 -0
- /package/dist/{element → src/lib/element}/data.schema.json +0 -0
- /package/dist/{element-image-urls.json → src/lib/element-image-urls.json} +0 -0
- /package/dist/{feedback → src/lib/feedback}/Spinner.svelte +0 -0
- /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
- /package/dist/{periodic-table → src/lib/periodic-table}/TableInset.svelte +0 -0
- /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
- /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
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<script lang="ts">
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import { type D3InterpolateName } from '../colors'
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import { get_electro_neg_formula } from '../composition/format'
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import { extract_formula_elements } from '../composition/parse'
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import TemperatureSlider from '../convex-hull/TemperatureSlider.svelte'
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import type { PhaseData } from '../convex-hull/types'
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import Spinner from '../feedback/Spinner.svelte'
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import { export_svg_as_png, export_svg_as_svg } from '../io/export'
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import DraggablePane from '../overlays/DraggablePane.svelte'
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import { ColorBar, ScatterPlot } from '../plot'
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import { constrain_tooltip_position } from '../plot/layout'
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import type { DataSeries, UserContentProps } from '../plot/types'
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import { sanitize_html } from '../sanitize'
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import { onDestroy } from 'svelte'
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import { SvelteMap } from 'svelte/reactivity'
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import { compute_chempot_async } from './async-compute.svelte'
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import { get_chempot_color_bar_config, make_chempot_color_scale } from './color'
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import {
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apply_element_padding,
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best_form_energy_for_formula,
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build_axis_ranges,
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formula_key_from_composition,
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get_energy_per_atom,
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get_min_entries_and_el_refs,
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orthonormal_2d,
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pad_domain_points,
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} from './compute'
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import { with_hover_pointer } from './pointer'
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import { get_temp_filter_payload, get_valid_temperature } from './temperature'
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import type { ChemPotDiagramConfig, ChemPotDiagramData, ChemPotHoverInfo } from './types'
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import { CHEMPOT_DEFAULTS } from './types'
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let {
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config = {},
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width = $bindable(800),
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height = $bindable(600),
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interpolate_temperature = CHEMPOT_DEFAULTS.interpolate_temperature,
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max_interpolation_gap = CHEMPOT_DEFAULTS.max_interpolation_gap,
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}: {
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entries: PhaseData[]
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config?: ChemPotDiagramConfig
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width?: number
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height?: number
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temperature?: number
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interpolate_temperature?: boolean
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max_interpolation_gap?: number
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hover_info?: ChemPotHoverInfo | null
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} = $props()
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let container_width = $state(0)
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const base_aspect_ratio = $derived(height > 0 && width > 0 ? height / width : 1)
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const render_width = $derived(container_width > 0 ? container_width : width)
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const arity_colors = [`#3498db`, `#2ecc71`, `#e67e22`, `#9b59b6`] as const
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function reset_controls(): void {
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// === Diagram computation (off main thread via Web Worker) ===
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}
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})
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const domain_entries = $derived(Object.entries(draw_domains))
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const domain_formulas = $derived(Object.keys(draw_domains))
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interface FormulaEnergyStats {
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matching_entry_count: number
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min_energy_per_atom: number | null
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}
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type NumericColorMode = Exclude<
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NonNullable<ChemPotDiagramConfig[`color_mode`]>,
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`none` | `arity`
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>
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)
|
|
210
|
-
const entry_energy_stats_by_formula = $derived.by(
|
|
211
|
-
(): SvelteMap<string, FormulaEnergyStats> => {
|
|
212
|
-
const stats = new SvelteMap<string, FormulaEnergyStats>()
|
|
213
|
-
for (const entry of temp_filtered_entries) {
|
|
214
|
-
const formula_key = formula_key_from_composition(entry.composition)
|
|
215
|
-
const epa = get_energy_per_atom(entry)
|
|
216
|
-
const prev_stats = stats.get(formula_key)
|
|
217
|
-
if (!prev_stats) {
|
|
218
|
-
stats.set(formula_key, {
|
|
219
|
-
matching_entry_count: 1,
|
|
220
|
-
min_energy_per_atom: epa,
|
|
221
|
-
})
|
|
222
|
-
continue
|
|
223
|
-
}
|
|
224
|
-
stats.set(formula_key, {
|
|
225
|
-
matching_entry_count: prev_stats.matching_entry_count + 1,
|
|
226
|
-
min_energy_per_atom: Math.min(prev_stats.min_energy_per_atom ?? epa, epa),
|
|
227
|
-
})
|
|
228
|
-
}
|
|
229
|
-
return stats
|
|
230
|
-
},
|
|
231
|
-
)
|
|
232
|
-
const color_mode_labels: Record<NumericColorMode, string> = {
|
|
233
|
-
energy: `Energy per atom (eV)`,
|
|
234
|
-
formation_energy: `Formation energy (eV/atom)`,
|
|
235
|
-
entries: `Entry count`,
|
|
236
|
-
}
|
|
237
|
-
function get_numeric_color_value(
|
|
238
|
-
formula: string,
|
|
239
|
-
active_color_mode: NumericColorMode,
|
|
240
|
-
): number | null {
|
|
241
|
-
if (active_color_mode === `energy`) {
|
|
242
|
-
return entry_energy_stats_by_formula.get(formula)?.min_energy_per_atom ?? null
|
|
243
|
-
}
|
|
244
|
-
if (active_color_mode === `formation_energy`) {
|
|
245
|
-
return best_form_energy_for_formula(
|
|
246
|
-
temp_filtered_entries,
|
|
247
|
-
formula,
|
|
248
|
-
raw_el_refs,
|
|
249
|
-
) ?? null
|
|
250
|
-
}
|
|
251
|
-
return entry_energy_stats_by_formula.get(formula)?.matching_entry_count ?? 0
|
|
252
|
-
}
|
|
253
|
-
const domain_color_values = $derived.by(
|
|
254
|
-
(): { value_by_formula: SvelteMap<string, number>; values: number[] } | null => {
|
|
255
|
-
if (color_mode === `none` || color_mode === `arity`) return null
|
|
256
|
-
const active_color_mode = color_mode as NumericColorMode
|
|
257
|
-
const value_by_formula = new SvelteMap<string, number>()
|
|
258
|
-
const values: number[] = []
|
|
259
|
-
for (const formula of domain_formulas) {
|
|
260
|
-
const value = get_numeric_color_value(formula, active_color_mode)
|
|
261
|
-
if (value == null || !Number.isFinite(value)) continue
|
|
262
|
-
values.push(value)
|
|
263
|
-
value_by_formula.set(formula, value)
|
|
264
|
-
}
|
|
265
|
-
return { value_by_formula, values }
|
|
266
|
-
},
|
|
267
|
-
)
|
|
268
|
-
const domain_colors = $derived.by((): SvelteMap<string, string> => {
|
|
269
|
-
const colors = new SvelteMap<string, string>()
|
|
270
|
-
if (color_mode === `none`) return colors
|
|
271
|
-
if (color_mode === `arity`) {
|
|
272
|
-
for (const formula of domain_formulas) {
|
|
273
|
-
const n_elements = extract_formula_elements(formula).length
|
|
274
|
-
const color_idx = Math.min(n_elements, arity_colors.length) - 1
|
|
275
|
-
colors.set(formula, arity_colors[Math.max(0, color_idx)])
|
|
276
|
-
}
|
|
277
|
-
return colors
|
|
278
|
-
}
|
|
279
|
-
const values_payload = domain_color_values
|
|
280
|
-
const scale = make_chempot_color_scale(
|
|
281
|
-
values_payload?.values ?? [],
|
|
282
|
-
color_scale,
|
|
283
|
-
reverse_color_scale,
|
|
284
|
-
)
|
|
285
|
-
for (const formula of domain_formulas) {
|
|
286
|
-
const color_val = values_payload?.value_by_formula.get(formula)
|
|
287
|
-
colors.set(formula, color_val != null && scale ? scale(color_val) : `#999`)
|
|
288
|
-
}
|
|
289
|
-
return colors
|
|
290
|
-
})
|
|
291
|
-
const color_range = $derived.by(
|
|
292
|
-
(): { min: number; max: number; label: string } | null => {
|
|
293
|
-
const values = domain_color_values?.values ?? []
|
|
294
|
-
if (values.length === 0) return null
|
|
295
|
-
let min_val = values[0], max_val = values[0]
|
|
296
|
-
for (let idx = 1; idx < values.length; idx++) {
|
|
297
|
-
if (values[idx] < min_val) min_val = values[idx]
|
|
298
|
-
if (values[idx] > max_val) max_val = values[idx]
|
|
299
|
-
}
|
|
300
|
-
return {
|
|
301
|
-
min: min_val,
|
|
302
|
-
max: Math.max(max_val, min_val + 1e-6),
|
|
303
|
-
label: color_mode === `none` || color_mode === `arity`
|
|
304
|
-
? ``
|
|
305
|
-
: color_mode_labels[color_mode],
|
|
306
|
-
}
|
|
307
|
-
},
|
|
308
|
-
)
|
|
309
|
-
|
|
310
|
-
// === Convert domains to ScatterPlot DataSeries ===
|
|
311
|
-
const series = $derived<DataSeries[]>(
|
|
312
|
-
domain_entries.map(([formula, pts]) => ({
|
|
313
|
-
id: formula,
|
|
314
|
-
label: formula,
|
|
315
|
-
x: pts.map((pt) => pt[0]),
|
|
316
|
-
y: pts.map((pt) => pt[1]),
|
|
317
|
-
markers: `line+points` as const,
|
|
318
|
-
line_style: { stroke: domain_colors.get(formula) ?? `black`, stroke_width: 3 },
|
|
319
|
-
point_style: { fill: domain_colors.get(formula) ?? `black`, radius: 3 },
|
|
320
|
-
})),
|
|
321
|
-
)
|
|
322
|
-
|
|
323
|
-
// Axis label text
|
|
324
|
-
function axis_label(element: string): string {
|
|
325
|
-
const prefix = formal_chempots ? `\u0394` : ``
|
|
326
|
-
return `${prefix}\u03BC<sub>${element}</sub> <span style="font-weight:300;opacity:0.7">(eV)</span>`
|
|
327
|
-
}
|
|
328
|
-
|
|
329
|
-
let x_axis = $state({ label: ``, label_shift: { y: -45 } })
|
|
330
|
-
let y_axis = $state({ label: `` })
|
|
331
|
-
|
|
332
|
-
$effect(() => {
|
|
333
|
-
const next_x_label = axis_label(plot_elements[0] ?? ``)
|
|
334
|
-
const next_y_label = axis_label(plot_elements[1] ?? ``)
|
|
335
|
-
if (x_axis.label !== next_x_label) x_axis = { ...x_axis, label: next_x_label }
|
|
336
|
-
if (y_axis.label !== next_y_label) y_axis = { ...y_axis, label: next_y_label }
|
|
337
|
-
})
|
|
338
|
-
|
|
339
|
-
// === Domain label annotations (in data coordinates) ===
|
|
340
|
-
const annotations = $derived.by(() => {
|
|
341
|
-
if (!label_stable) return []
|
|
342
|
-
const result: { formula: string; data_x: number; data_y: number }[] = []
|
|
343
|
-
for (const [formula, pts] of Object.entries(draw_domains)) {
|
|
344
|
-
if (pts.length === 0) continue
|
|
345
|
-
const center_x = pts.reduce((s, p) => s + p[0], 0) / pts.length
|
|
346
|
-
const center_y = pts.reduce((s, p) => s + p[1], 0) / pts.length
|
|
347
|
-
let offset_x = 0
|
|
348
|
-
let offset_y = 0
|
|
349
|
-
if (pts.length >= 2) {
|
|
350
|
-
const [nx, ny] = orthonormal_2d(pts)
|
|
351
|
-
offset_x = nx * 0.25
|
|
352
|
-
offset_y = ny * 0.25
|
|
353
|
-
}
|
|
354
|
-
result.push({
|
|
355
|
-
formula,
|
|
356
|
-
data_x: center_x + offset_x,
|
|
357
|
-
data_y: center_y + offset_y,
|
|
358
|
-
})
|
|
359
|
-
}
|
|
360
|
-
return result
|
|
361
|
-
})
|
|
362
|
-
|
|
363
|
-
// === Hover info for external consumers ===
|
|
364
|
-
let locked_hover_formula = $state<string | null>(null)
|
|
365
|
-
|
|
366
|
-
function set_hover_info(
|
|
367
|
-
formula: string,
|
|
368
|
-
pts: number[][],
|
|
369
|
-
event: MouseEvent,
|
|
370
|
-
): void {
|
|
371
|
-
const bounds = scatter_wrapper?.getBoundingClientRect()
|
|
372
|
-
hover_info = with_hover_pointer<ChemPotHoverInfo>(
|
|
373
|
-
{
|
|
374
|
-
formula,
|
|
375
|
-
view: `2d`,
|
|
376
|
-
n_points: pts.length,
|
|
377
|
-
axis_ranges: build_axis_ranges(pts, plot_elements),
|
|
378
|
-
},
|
|
379
|
-
event,
|
|
380
|
-
bounds,
|
|
381
|
-
)
|
|
382
|
-
}
|
|
383
|
-
|
|
384
|
-
function clear_hover_lock(): void {
|
|
385
|
-
locked_hover_formula = null
|
|
386
|
-
hover_info = null
|
|
387
|
-
}
|
|
388
|
-
|
|
389
|
-
function handle_hover(
|
|
390
|
-
data: { point: { series_idx: number }; event: MouseEvent } | null,
|
|
391
|
-
): void {
|
|
392
|
-
if (!data) {
|
|
393
|
-
if (!locked_hover_formula) hover_info = null
|
|
394
|
-
return
|
|
395
|
-
}
|
|
396
|
-
const entry = domain_entries[data.point.series_idx]
|
|
397
|
-
if (!entry) return
|
|
398
|
-
const [formula, pts] = entry
|
|
399
|
-
if (locked_hover_formula && locked_hover_formula !== formula) return
|
|
400
|
-
set_hover_info(formula, pts, data.event)
|
|
401
|
-
}
|
|
402
|
-
|
|
403
|
-
function handle_click(
|
|
404
|
-
data: { point: { series_idx: number }; event: MouseEvent },
|
|
405
|
-
): void {
|
|
406
|
-
const entry = domain_entries[data.point.series_idx]
|
|
407
|
-
if (!entry) return
|
|
408
|
-
const [formula, pts] = entry
|
|
409
|
-
if (locked_hover_formula === formula) {
|
|
410
|
-
clear_hover_lock()
|
|
411
|
-
return
|
|
412
|
-
}
|
|
413
|
-
locked_hover_formula = formula
|
|
414
|
-
set_hover_info(formula, pts, data.event)
|
|
415
|
-
}
|
|
416
|
-
|
|
417
|
-
let tooltip_el = $state<HTMLElement>()
|
|
418
|
-
const tooltip_pos = $derived.by(() => {
|
|
419
|
-
const pointer = hover_info?.pointer
|
|
420
|
-
if (!pointer) return { x: 4, y: 4 }
|
|
421
|
-
return constrain_tooltip_position(
|
|
422
|
-
pointer.x, pointer.y,
|
|
423
|
-
tooltip_el?.offsetWidth ?? 150,
|
|
424
|
-
tooltip_el?.offsetHeight ?? 40,
|
|
425
|
-
render_width, render_height,
|
|
426
|
-
{ offset: 0 },
|
|
427
|
-
)
|
|
428
|
-
})
|
|
429
|
-
|
|
430
|
-
// === Export ===
|
|
431
|
-
let scatter_wrapper = $state<HTMLDivElement>()
|
|
432
|
-
let export_pane_open = $state(false)
|
|
433
|
-
let copy_status = $state(false)
|
|
434
|
-
let copy_timeout_id: ReturnType<typeof setTimeout> | null = null
|
|
435
|
-
|
|
436
|
-
function get_svg_element(): SVGSVGElement | null {
|
|
437
|
-
return scatter_wrapper?.querySelector<SVGSVGElement>(`svg`) ?? null
|
|
438
|
-
}
|
|
439
|
-
|
|
440
|
-
function get_json_string(): string {
|
|
441
|
-
return JSON.stringify(
|
|
442
|
-
{
|
|
443
|
-
elements: diagram_data?.elements ?? [],
|
|
444
|
-
domains: draw_domains,
|
|
445
|
-
lims: diagram_data?.lims ?? [],
|
|
446
|
-
},
|
|
447
|
-
null,
|
|
448
|
-
2,
|
|
449
|
-
)
|
|
450
|
-
}
|
|
451
|
-
|
|
452
|
-
function export_json_file(): void {
|
|
453
|
-
download(
|
|
454
|
-
get_json_string(),
|
|
455
|
-
`chempot-${plot_elements.join(`-`)}.json`,
|
|
456
|
-
`application/json`,
|
|
457
|
-
)
|
|
458
|
-
}
|
|
459
|
-
|
|
460
|
-
async function copy_json(): Promise<void> {
|
|
461
|
-
try {
|
|
462
|
-
await navigator.clipboard.writeText(get_json_string())
|
|
463
|
-
copy_status = true
|
|
464
|
-
} catch (err) {
|
|
465
|
-
copy_status = false
|
|
466
|
-
console.error(`Failed to copy JSON to clipboard:`, err)
|
|
467
|
-
}
|
|
468
|
-
if (copy_timeout_id !== null) clearTimeout(copy_timeout_id)
|
|
469
|
-
copy_timeout_id = setTimeout(() => {
|
|
470
|
-
copy_status = false
|
|
471
|
-
copy_timeout_id = null
|
|
472
|
-
}, 1000)
|
|
473
|
-
}
|
|
474
|
-
|
|
475
|
-
onDestroy(() => {
|
|
476
|
-
if (copy_timeout_id !== null) clearTimeout(copy_timeout_id)
|
|
477
|
-
})
|
|
478
|
-
</script>
|
|
479
|
-
|
|
480
|
-
{#snippet domain_labels(props: UserContentProps)}
|
|
481
|
-
{#each annotations as { formula, data_x, data_y } (formula)}
|
|
482
|
-
<text
|
|
483
|
-
x={props.x_scale_fn(data_x)}
|
|
484
|
-
y={props.y_scale_fn(data_y)}
|
|
485
|
-
text-anchor="middle"
|
|
486
|
-
class="domain-label"
|
|
487
|
-
>
|
|
488
|
-
{get_electro_neg_formula(formula, true, ``, `.3~s`)}
|
|
489
|
-
</text>
|
|
490
|
-
{/each}
|
|
491
|
-
{/snippet}
|
|
492
|
-
|
|
493
|
-
{#snippet export_toggle()}
|
|
494
|
-
<DraggablePane
|
|
495
|
-
bind:show={export_pane_open}
|
|
496
|
-
open_icon="Cross"
|
|
497
|
-
closed_icon="Export"
|
|
498
|
-
pane_props={{ class: `chempot-export-pane` }}
|
|
499
|
-
toggle_props={{
|
|
500
|
-
class: `chempot-export-toggle`,
|
|
501
|
-
title: `Export chemical potential diagram`,
|
|
502
|
-
style:
|
|
503
|
-
`position: absolute; top: var(--ctrl-btn-top, 5pt); right: 36px; z-index: 10`,
|
|
504
|
-
}}
|
|
505
|
-
>
|
|
506
|
-
<h4 id="export-image">Export Image</h4>
|
|
507
|
-
<div class="export-row">
|
|
508
|
-
<label>
|
|
509
|
-
SVG
|
|
510
|
-
<button
|
|
511
|
-
type="button"
|
|
512
|
-
onclick={() => {
|
|
513
|
-
const svg = get_svg_element()
|
|
514
|
-
if (svg) {
|
|
515
|
-
export_svg_as_svg(svg, `chempot-${plot_elements.join(`-`)}.svg`)
|
|
516
|
-
}
|
|
517
|
-
}}
|
|
518
|
-
aria-label="Download SVG"
|
|
519
|
-
>
|
|
520
|
-
⬇
|
|
521
|
-
</button>
|
|
522
|
-
</label>
|
|
523
|
-
<label>
|
|
524
|
-
PNG
|
|
525
|
-
<button
|
|
526
|
-
type="button"
|
|
527
|
-
onclick={() => {
|
|
528
|
-
const svg = get_svg_element()
|
|
529
|
-
if (svg) {
|
|
530
|
-
export_svg_as_png(svg, `chempot-${plot_elements.join(`-`)}.png`)
|
|
531
|
-
}
|
|
532
|
-
}}
|
|
533
|
-
aria-label="Download PNG"
|
|
534
|
-
>
|
|
535
|
-
⬇
|
|
536
|
-
</button>
|
|
537
|
-
</label>
|
|
538
|
-
</div>
|
|
539
|
-
<h4 id="export-data">Export Data</h4>
|
|
540
|
-
<div class="export-row">
|
|
541
|
-
<label>
|
|
542
|
-
JSON
|
|
543
|
-
<button type="button" onclick={export_json_file} aria-label="Download JSON">
|
|
544
|
-
⬇
|
|
545
|
-
</button>
|
|
546
|
-
<button
|
|
547
|
-
type="button"
|
|
548
|
-
onclick={copy_json}
|
|
549
|
-
aria-label="Copy JSON to clipboard"
|
|
550
|
-
>
|
|
551
|
-
{copy_status ? `✅` : `📋`}
|
|
552
|
-
</button>
|
|
553
|
-
</label>
|
|
554
|
-
</div>
|
|
555
|
-
</DraggablePane>
|
|
556
|
-
{/snippet}
|
|
557
|
-
|
|
558
|
-
{#snippet chempot_controls(_props: unknown)}
|
|
559
|
-
<h4 id="chempot">ChemPot</h4>
|
|
560
|
-
<label>
|
|
561
|
-
<span>Formal chempots:</span>
|
|
562
|
-
<input
|
|
563
|
-
type="checkbox"
|
|
564
|
-
checked={formal_chempots}
|
|
565
|
-
onchange={() => {
|
|
566
|
-
formal_chempots_override = !formal_chempots
|
|
567
|
-
}}
|
|
568
|
-
/>
|
|
569
|
-
</label>
|
|
570
|
-
<label>
|
|
571
|
-
<span>Label stable:</span>
|
|
572
|
-
<input
|
|
573
|
-
type="checkbox"
|
|
574
|
-
checked={label_stable}
|
|
575
|
-
onchange={() => {
|
|
576
|
-
label_stable_override = !label_stable
|
|
577
|
-
}}
|
|
578
|
-
/>
|
|
579
|
-
</label>
|
|
580
|
-
<label>
|
|
581
|
-
<span>Element padding (eV):</span>
|
|
582
|
-
<input
|
|
583
|
-
type="number"
|
|
584
|
-
min="0"
|
|
585
|
-
step="0.1"
|
|
586
|
-
value={element_padding}
|
|
587
|
-
oninput={(event) => {
|
|
588
|
-
element_padding_override = Number(event.currentTarget.value) || 0
|
|
589
|
-
}}
|
|
590
|
-
/>
|
|
591
|
-
</label>
|
|
592
|
-
<label>
|
|
593
|
-
<span>Default min limit (eV):</span>
|
|
594
|
-
<input
|
|
595
|
-
type="number"
|
|
596
|
-
max="0"
|
|
597
|
-
step="1"
|
|
598
|
-
value={default_min_limit}
|
|
599
|
-
oninput={(event) => {
|
|
600
|
-
const raw = event.currentTarget.value
|
|
601
|
-
const parsed = parseFloat(raw)
|
|
602
|
-
default_min_limit_override = raw === `` || isNaN(parsed)
|
|
603
|
-
? default_min_limit
|
|
604
|
-
: parsed
|
|
605
|
-
}}
|
|
606
|
-
/>
|
|
607
|
-
</label>
|
|
608
|
-
<label>
|
|
609
|
-
<span>Color mode:</span>
|
|
610
|
-
<select
|
|
611
|
-
value={color_mode}
|
|
612
|
-
onchange={(event) => {
|
|
613
|
-
color_mode_override = event.currentTarget.value as typeof color_mode
|
|
614
|
-
}}
|
|
615
|
-
>
|
|
616
|
-
<option value="none">None</option>
|
|
617
|
-
<option value="energy">Energy/atom</option>
|
|
618
|
-
<option value="formation_energy">Formation energy</option>
|
|
619
|
-
<option value="arity">Element count</option>
|
|
620
|
-
<option value="entries">Entry count</option>
|
|
621
|
-
</select>
|
|
622
|
-
</label>
|
|
623
|
-
{#if color_mode !== `none` && color_mode !== `arity`}
|
|
624
|
-
<label>
|
|
625
|
-
<span>Color scale:</span>
|
|
626
|
-
<select
|
|
627
|
-
value={color_scale}
|
|
628
|
-
onchange={(event) => {
|
|
629
|
-
color_scale_override = event.currentTarget.value as D3InterpolateName
|
|
630
|
-
}}
|
|
631
|
-
>
|
|
632
|
-
<option value="interpolateViridis">Viridis</option>
|
|
633
|
-
<option value="interpolatePlasma">Plasma</option>
|
|
634
|
-
<option value="interpolateInferno">Inferno</option>
|
|
635
|
-
<option value="interpolateMagma">Magma</option>
|
|
636
|
-
<option value="interpolateCividis">Cividis</option>
|
|
637
|
-
<option value="interpolateTurbo">Turbo</option>
|
|
638
|
-
<option value="interpolateRdYlBu">RdYlBu</option>
|
|
639
|
-
<option value="interpolateSpectral">Spectral</option>
|
|
640
|
-
</select>
|
|
641
|
-
<span class="reverse-scale-toggle">
|
|
642
|
-
<span>Reverse:</span>
|
|
643
|
-
<input
|
|
644
|
-
type="checkbox"
|
|
645
|
-
checked={reverse_color_scale}
|
|
646
|
-
onchange={() => {
|
|
647
|
-
reverse_color_scale_override = !reverse_color_scale
|
|
648
|
-
}}
|
|
649
|
-
/>
|
|
650
|
-
</span>
|
|
651
|
-
</label>
|
|
652
|
-
{/if}
|
|
653
|
-
<button type="button" onclick={reset_controls}>Reset defaults</button>
|
|
654
|
-
{/snippet}
|
|
655
|
-
|
|
656
|
-
{#if diagram_computing}
|
|
657
|
-
<div class="computing-state">
|
|
658
|
-
<Spinner text="Computing chemical potential domains..." style="--spinner-size: 1.2em" />
|
|
659
|
-
</div>
|
|
660
|
-
{:else if !diagram_data}
|
|
661
|
-
<div class="error-state" role="alert" aria-live="polite">
|
|
662
|
-
<p>Cannot compute chemical potential diagram.</p>
|
|
663
|
-
<p>Need at least 2 elements with elemental reference entries.</p>
|
|
664
|
-
</div>
|
|
665
|
-
{:else}
|
|
666
|
-
<!-- svelte-ignore a11y_no_noninteractive_element_interactions -->
|
|
667
|
-
<!-- svelte-ignore a11y_no_noninteractive_tabindex -->
|
|
668
|
-
<div
|
|
669
|
-
class="chempot-diagram-2d"
|
|
670
|
-
bind:clientWidth={container_width}
|
|
671
|
-
role="application"
|
|
672
|
-
tabindex="0"
|
|
673
|
-
onkeydown={(event) => {
|
|
674
|
-
if (event.key === `Escape`) clear_hover_lock()
|
|
675
|
-
}}
|
|
676
|
-
onpointerdown={(event) => {
|
|
677
|
-
const target = event.target
|
|
678
|
-
if (!locked_hover_formula) return
|
|
679
|
-
const is_background_click = target === scatter_wrapper ||
|
|
680
|
-
(target instanceof SVGElement &&
|
|
681
|
-
target.closest(`g[data-series-id]`) === null)
|
|
682
|
-
if (is_background_click) {
|
|
683
|
-
clear_hover_lock()
|
|
684
|
-
}
|
|
685
|
-
}}
|
|
686
|
-
>
|
|
687
|
-
{@render export_toggle()}
|
|
688
|
-
<ScatterPlot
|
|
689
|
-
bind:wrapper={scatter_wrapper}
|
|
690
|
-
{series}
|
|
691
|
-
bind:x_axis
|
|
692
|
-
bind:y_axis
|
|
693
|
-
legend={null}
|
|
694
|
-
controls={{ show: true }}
|
|
695
|
-
controls_extra={chempot_controls}
|
|
696
|
-
user_content={domain_labels}
|
|
697
|
-
on_point_hover={handle_hover}
|
|
698
|
-
on_point_click={handle_click}
|
|
699
|
-
style="--scatter-width: 100%; --scatter-height: {render_height}px; --fullscreen-btn-offset: 68px"
|
|
700
|
-
/>
|
|
701
|
-
{#if color_mode !== `none` && color_mode !== `arity` && color_range}
|
|
702
|
-
{@const color_bar_config = get_chempot_color_bar_config(
|
|
703
|
-
color_scale,
|
|
704
|
-
reverse_color_scale,
|
|
705
|
-
)}
|
|
706
|
-
<ColorBar
|
|
707
|
-
title={color_range.label}
|
|
708
|
-
range={[color_range.min, color_range.max]}
|
|
709
|
-
color_scale_fn={color_bar_config.color_scale_fn}
|
|
710
|
-
color_scale_domain={color_bar_config.color_scale_domain}
|
|
711
|
-
wrapper_style="position: absolute; bottom: 70px; left: 50px; width: 180px; z-index: 10;"
|
|
712
|
-
bar_style="height: 10px;"
|
|
713
|
-
title_style="margin-bottom: 3px;"
|
|
714
|
-
/>
|
|
715
|
-
{/if}
|
|
716
|
-
{#if color_mode === `arity`}
|
|
717
|
-
<div class="arity-legend">
|
|
718
|
-
{#each [`Unary`, `Binary`, `Ternary`, `4+`] as label_text, color_idx (label_text)}
|
|
719
|
-
<span>
|
|
720
|
-
<span style:background={arity_colors[color_idx]}></span>
|
|
721
|
-
{label_text}
|
|
722
|
-
</span>
|
|
723
|
-
{/each}
|
|
724
|
-
</div>
|
|
725
|
-
{/if}
|
|
726
|
-
{#if render_local_tooltip && show_tooltip && hover_info?.view === `2d`}
|
|
727
|
-
<aside
|
|
728
|
-
bind:this={tooltip_el}
|
|
729
|
-
class="tooltip"
|
|
730
|
-
style:left="{tooltip_pos.x}px"
|
|
731
|
-
style:top="{tooltip_pos.y}px"
|
|
732
|
-
>
|
|
733
|
-
<strong>
|
|
734
|
-
{@html sanitize_html(get_electro_neg_formula(hover_info.formula, false, ``, `.3~s`))}
|
|
735
|
-
</strong>
|
|
736
|
-
{#if locked_hover_formula === hover_info.formula}
|
|
737
|
-
<div>Pinned · Press Esc to unlock</div>
|
|
738
|
-
{/if}
|
|
739
|
-
</aside>
|
|
740
|
-
{/if}
|
|
741
|
-
{#if show_temperature_slider && temperature !== undefined}
|
|
742
|
-
<TemperatureSlider
|
|
743
|
-
class="chempot-temp-slider"
|
|
744
|
-
{available_temperatures}
|
|
745
|
-
bind:temperature
|
|
746
|
-
/>
|
|
747
|
-
{/if}
|
|
748
|
-
</div>
|
|
749
|
-
{/if}
|
|
750
|
-
|
|
751
|
-
<style>
|
|
752
|
-
.chempot-diagram-2d {
|
|
753
|
-
position: relative;
|
|
754
|
-
width: 100%;
|
|
755
|
-
}
|
|
756
|
-
.chempot-diagram-2d > :global(.pane-toggle) {
|
|
757
|
-
opacity: 0;
|
|
758
|
-
transition: opacity 0.2s, background-color 0.2s;
|
|
759
|
-
}
|
|
760
|
-
.chempot-diagram-2d:hover > :global(.pane-toggle),
|
|
761
|
-
.chempot-diagram-2d > :global(.pane-toggle:focus-visible),
|
|
762
|
-
.chempot-diagram-2d > :global(.pane-toggle[aria-expanded='true']) {
|
|
763
|
-
opacity: 1;
|
|
764
|
-
}
|
|
765
|
-
.chempot-diagram-2d :global(.draggable-pane label) {
|
|
766
|
-
display: flex;
|
|
767
|
-
align-items: center;
|
|
768
|
-
gap: 6pt;
|
|
769
|
-
margin: 4pt 0;
|
|
770
|
-
font-size: 0.95em;
|
|
771
|
-
}
|
|
772
|
-
.chempot-diagram-2d :global(.export-row) {
|
|
773
|
-
display: flex;
|
|
774
|
-
flex-wrap: wrap;
|
|
775
|
-
gap: 4pt 10pt;
|
|
776
|
-
margin: 0 0 4pt;
|
|
777
|
-
}
|
|
778
|
-
.chempot-diagram-2d :global(.export-row > label) {
|
|
779
|
-
margin: 0;
|
|
780
|
-
}
|
|
781
|
-
.chempot-diagram-2d :global(.chempot-temp-slider) {
|
|
782
|
-
top: var(--chempot-temp-slider-top, calc(1ex + 108px));
|
|
783
|
-
right: 4px;
|
|
784
|
-
z-index: 11;
|
|
785
|
-
}
|
|
786
|
-
.chempot-diagram-2d :global(.reverse-scale-toggle) {
|
|
787
|
-
display: flex;
|
|
788
|
-
align-items: center;
|
|
789
|
-
gap: 4pt;
|
|
790
|
-
margin-left: 4pt;
|
|
791
|
-
}
|
|
792
|
-
.computing-state {
|
|
793
|
-
display: flex;
|
|
794
|
-
align-items: center;
|
|
795
|
-
justify-content: center;
|
|
796
|
-
min-height: 200px;
|
|
797
|
-
}
|
|
798
|
-
.error-state {
|
|
799
|
-
display: flex;
|
|
800
|
-
flex-direction: column;
|
|
801
|
-
align-items: center;
|
|
802
|
-
justify-content: center;
|
|
803
|
-
height: 100%;
|
|
804
|
-
color: var(--text-color, #666);
|
|
805
|
-
}
|
|
806
|
-
.domain-label {
|
|
807
|
-
font-size: 12px;
|
|
808
|
-
fill: var(--text-color, currentColor);
|
|
809
|
-
opacity: 0.7;
|
|
810
|
-
pointer-events: none;
|
|
811
|
-
}
|
|
812
|
-
.tooltip {
|
|
813
|
-
position: absolute;
|
|
814
|
-
background: var(
|
|
815
|
-
--tooltip-bg,
|
|
816
|
-
light-dark(rgba(255, 255, 255, 0.95), rgba(0, 0, 0, 0.9))
|
|
817
|
-
);
|
|
818
|
-
color: var(--tooltip-text, var(--text-color, #fff));
|
|
819
|
-
padding: 4px 8px;
|
|
820
|
-
border-radius: 4px;
|
|
821
|
-
font-size: 12px;
|
|
822
|
-
pointer-events: none;
|
|
823
|
-
white-space: nowrap;
|
|
824
|
-
z-index: 10;
|
|
825
|
-
}
|
|
826
|
-
.arity-legend {
|
|
827
|
-
position: absolute;
|
|
828
|
-
bottom: 52px;
|
|
829
|
-
left: 24px;
|
|
830
|
-
display: flex;
|
|
831
|
-
gap: 10px;
|
|
832
|
-
font-size: 12px;
|
|
833
|
-
z-index: 10;
|
|
834
|
-
pointer-events: none;
|
|
835
|
-
}
|
|
836
|
-
.arity-legend > span {
|
|
837
|
-
display: flex;
|
|
838
|
-
align-items: center;
|
|
839
|
-
gap: 4px;
|
|
840
|
-
}
|
|
841
|
-
.arity-legend > span > span {
|
|
842
|
-
width: 10px;
|
|
843
|
-
height: 10px;
|
|
844
|
-
border-radius: 50%;
|
|
845
|
-
flex-shrink: 0;
|
|
846
|
-
}
|
|
847
|
-
</style>
|