matterviz 0.4.1 → 0.4.3
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/dist/EmptyState.svelte +10 -4
- package/dist/FilePicker.svelte +48 -60
- package/dist/Icon.svelte +7 -4
- package/dist/MillerIndexInput.svelte +2 -2
- package/dist/api/optimade.js +10 -7
- package/dist/app.css +68 -0
- package/dist/brillouin/BrillouinZone.svelte +90 -91
- package/dist/brillouin/BrillouinZone.svelte.d.ts +5 -7
- package/dist/brillouin/BrillouinZoneControls.svelte +3 -6
- package/dist/brillouin/BrillouinZoneExportPane.svelte +18 -14
- package/dist/brillouin/BrillouinZoneInfoPane.svelte +6 -10
- package/dist/brillouin/BrillouinZoneScene.svelte +46 -68
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
- package/dist/brillouin/compute.js +10 -16
- package/dist/brillouin/geometry.js +2 -2
- package/dist/chempot-diagram/ChemPotDiagram.svelte +48 -50
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +61 -169
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +1 -1
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +559 -755
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +1 -1
- package/dist/chempot-diagram/async-compute.svelte.js +13 -14
- package/dist/chempot-diagram/color.d.ts +21 -1
- package/dist/chempot-diagram/color.js +70 -1
- package/dist/chempot-diagram/compute.d.ts +7 -0
- package/dist/chempot-diagram/compute.js +85 -26
- package/dist/chempot-diagram/controls-state.svelte.js +1 -1
- package/dist/chempot-diagram/export.js +1 -6
- package/dist/chempot-diagram/temperature.js +9 -10
- package/dist/colors/index.d.ts +0 -4
- package/dist/colors/index.js +19 -20
- package/dist/composition/BarChart.svelte +30 -26
- package/dist/composition/BubbleChart.svelte +17 -17
- package/dist/composition/Composition.svelte +10 -19
- package/dist/composition/Formula.svelte +20 -27
- package/dist/composition/FormulaFilter.svelte +115 -184
- package/dist/composition/PieChart.svelte +55 -41
- package/dist/composition/format.js +7 -9
- package/dist/composition/index.d.ts +2 -0
- package/dist/composition/index.js +14 -0
- package/dist/composition/parse.d.ts +2 -2
- package/dist/composition/parse.js +61 -115
- package/dist/constants.d.ts +0 -1
- package/dist/constants.js +17 -26
- package/dist/convex-hull/ConvexHull.svelte +12 -15
- package/dist/convex-hull/ConvexHull.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull2D.svelte +93 -94
- package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull3D.svelte +127 -186
- package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull4D.svelte +131 -180
- package/dist/convex-hull/ConvexHull4D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHullChrome.svelte +36 -40
- package/dist/convex-hull/ConvexHullControls.svelte +46 -48
- package/dist/convex-hull/ConvexHullStats.svelte +193 -195
- package/dist/convex-hull/ConvexHullTooltip.svelte +5 -12
- package/dist/convex-hull/GasPressureControls.svelte +5 -12
- package/dist/convex-hull/StructurePopup.svelte +18 -22
- package/dist/convex-hull/StructurePopup.svelte.d.ts +2 -0
- package/dist/convex-hull/TemperatureSlider.svelte +4 -10
- package/dist/convex-hull/canvas-interactions.svelte.js +2 -1
- package/dist/convex-hull/gas-thermodynamics.js +21 -53
- package/dist/convex-hull/helpers.d.ts +8 -10
- package/dist/convex-hull/helpers.js +37 -43
- package/dist/convex-hull/hull-state.svelte.d.ts +1 -1
- package/dist/convex-hull/thermodynamics.js +37 -44
- package/dist/coordination/CoordinationBarPlot.svelte +49 -53
- package/dist/coordination/CoordinationBarPlot.svelte.d.ts +1 -1
- package/dist/coordination/calc-coordination.d.ts +1 -1
- package/dist/coordination/calc-coordination.js +28 -25
- package/dist/element/BohrAtom.svelte +5 -9
- package/dist/element/ElementHeading.svelte +4 -1
- package/dist/element/ElementPhoto.svelte +11 -9
- package/dist/element/ElementStats.svelte +12 -10
- package/dist/element/ElementTile.svelte +44 -67
- package/dist/element/Nucleus.svelte +4 -2
- package/dist/element/data.d.ts +3 -2
- package/dist/element/data.js +5 -1
- package/dist/element/helpers.d.ts +4 -0
- package/dist/element/helpers.js +18 -0
- package/dist/element/index.d.ts +2 -5
- package/dist/element/index.js +4 -19
- package/dist/feedback/DragOverlay.svelte +5 -5
- package/dist/feedback/DragOverlay.svelte.d.ts +2 -2
- package/dist/feedback/StatusMessage.svelte +7 -4
- package/dist/fermi-surface/FermiSlice.svelte +21 -18
- package/dist/fermi-surface/FermiSurface.svelte +35 -44
- package/dist/fermi-surface/FermiSurface.svelte.d.ts +7 -13
- package/dist/fermi-surface/FermiSurfaceControls.svelte +6 -20
- package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceScene.svelte +64 -136
- package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte +9 -6
- package/dist/fermi-surface/compute.js +25 -58
- package/dist/fermi-surface/parse.js +54 -88
- package/dist/file-viewer/JsonBrowser.svelte +1043 -0
- package/dist/file-viewer/JsonBrowser.svelte.d.ts +9 -0
- package/dist/file-viewer/PlotPanel.svelte +350 -0
- package/dist/file-viewer/PlotPanel.svelte.d.ts +9 -0
- package/dist/file-viewer/TrajectoryWithDos.svelte +30 -0
- package/dist/file-viewer/TrajectoryWithDos.svelte.d.ts +10 -0
- package/dist/file-viewer/detect.d.ts +11 -0
- package/dist/file-viewer/detect.js +381 -0
- package/dist/file-viewer/eligibility.d.ts +4 -0
- package/dist/file-viewer/eligibility.js +53 -0
- package/dist/file-viewer/host-protocol.d.ts +50 -0
- package/dist/file-viewer/host-transfer.d.ts +25 -0
- package/dist/file-viewer/host-transfer.js +42 -0
- package/dist/file-viewer/index.d.ts +5 -0
- package/dist/file-viewer/index.js +5 -0
- package/dist/file-viewer/main.d.ts +44 -0
- package/dist/file-viewer/main.js +535 -0
- package/dist/file-viewer/parse.d.ts +9 -0
- package/dist/file-viewer/parse.js +170 -0
- package/dist/file-viewer/plot-utils.d.ts +24 -0
- package/dist/file-viewer/plot-utils.js +191 -0
- package/dist/file-viewer/types.d.ts +4 -0
- package/dist/file-viewer/types.js +5 -0
- package/dist/heatmap-matrix/HeatmapMatrix.svelte +153 -219
- package/dist/heatmap-matrix/HeatmapMatrix.svelte.d.ts +2 -2
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte +9 -7
- package/dist/heatmap-matrix/HeatmapMatrixControls.svelte.d.ts +1 -1
- package/dist/heatmap-matrix/index.d.ts +5 -0
- package/dist/icons.d.ts +4 -0
- package/dist/icons.js +4 -0
- package/dist/index.d.ts +2 -2
- package/dist/index.js +1 -1
- package/dist/io/ExportPane.svelte +11 -7
- package/dist/io/decompress.d.ts +4 -1
- package/dist/io/decompress.js +24 -36
- package/dist/io/export.d.ts +11 -4
- package/dist/io/export.js +75 -19
- package/dist/io/fetch.d.ts +0 -3
- package/dist/io/fetch.js +0 -11
- package/dist/io/file-drop.js +60 -35
- package/dist/io/index.d.ts +0 -1
- package/dist/io/index.js +2 -9
- package/dist/io/is-binary.d.ts +9 -0
- package/dist/io/is-binary.js +45 -1
- package/dist/io/url-drop.d.ts +2 -0
- package/dist/io/url-drop.js +40 -40
- package/dist/isosurface/Isosurface.svelte +700 -215
- package/dist/isosurface/Isosurface.svelte.d.ts +7 -1
- package/dist/isosurface/IsosurfaceControls.svelte +590 -116
- package/dist/isosurface/IsosurfaceControls.svelte.d.ts +1 -1
- package/dist/isosurface/VolumeSlice.svelte +224 -0
- package/dist/isosurface/VolumeSlice.svelte.d.ts +28 -0
- package/dist/isosurface/coloring.d.ts +20 -0
- package/dist/isosurface/coloring.js +118 -0
- package/dist/isosurface/geometry-worker-types.d.ts +38 -0
- package/dist/isosurface/geometry.worker.d.ts +1 -0
- package/dist/isosurface/geometry.worker.js +59 -0
- package/dist/isosurface/grid.d.ts +10 -0
- package/dist/isosurface/grid.js +31 -0
- package/dist/isosurface/index.d.ts +4 -0
- package/dist/isosurface/index.js +4 -0
- package/dist/isosurface/parse-vaspwave.d.ts +3 -0
- package/dist/isosurface/parse-vaspwave.js +138 -0
- package/dist/isosurface/parse.js +6 -6
- package/dist/isosurface/profile.d.ts +12 -0
- package/dist/isosurface/profile.js +19 -0
- package/dist/isosurface/sampling.d.ts +34 -0
- package/dist/isosurface/sampling.js +408 -0
- package/dist/isosurface/slice-rendering.d.ts +13 -0
- package/dist/isosurface/slice-rendering.js +79 -0
- package/dist/isosurface/slice.d.ts +22 -2
- package/dist/isosurface/slice.js +200 -116
- package/dist/isosurface/types.d.ts +24 -1
- package/dist/isosurface/types.js +120 -8
- package/dist/json-path.d.ts +4 -0
- package/dist/json-path.js +89 -0
- package/dist/labels.d.ts +6 -2
- package/dist/labels.js +44 -14
- package/dist/layout/FullscreenButton.svelte +2 -1
- package/dist/layout/FullscreenToggle.svelte +10 -4
- package/dist/layout/InfoCard.svelte +8 -21
- package/dist/layout/InfoTag.svelte +1 -3
- package/dist/layout/NumberRangeInput.svelte +46 -0
- package/dist/layout/NumberRangeInput.svelte.d.ts +12 -0
- package/dist/layout/PropertyFilter.svelte +2 -6
- package/dist/layout/SettingsSection.svelte +57 -62
- package/dist/layout/SettingsSection.svelte.d.ts +6 -7
- package/dist/layout/SubpageGrid.svelte +3 -1
- package/dist/layout/ViewerChrome.svelte +16 -11
- package/dist/layout/ViewerChrome.svelte.d.ts +2 -1
- package/dist/layout/fullscreen.js +3 -5
- package/dist/layout/fullscreen.svelte.js +1 -2
- package/dist/layout/index.d.ts +1 -0
- package/dist/layout/index.js +1 -0
- package/dist/layout/json-tree/JsonNode.svelte +22 -59
- package/dist/layout/json-tree/JsonTree.svelte +101 -172
- package/dist/layout/json-tree/JsonValue.svelte +9 -32
- package/dist/layout/json-tree/utils.d.ts +0 -3
- package/dist/layout/json-tree/utils.js +50 -188
- package/dist/marching-cubes.d.ts +8 -1
- package/dist/marching-cubes.js +115 -48
- package/dist/math.d.ts +5 -2
- package/dist/math.js +48 -38
- package/dist/overlays/ContextMenu.svelte +19 -34
- package/dist/overlays/CopyButton.svelte +11 -5
- package/dist/overlays/DragControlTab.svelte +6 -1
- package/dist/overlays/DraggablePane.svelte +110 -74
- package/dist/overlays/DraggablePane.svelte.d.ts +2 -1
- package/dist/overlays/GlassChip.svelte +32 -0
- package/dist/overlays/GlassChip.svelte.d.ts +8 -0
- package/dist/overlays/InfoPaneCards.svelte +11 -23
- package/dist/overlays/index.d.ts +7 -0
- package/dist/overlays/index.js +26 -0
- package/dist/overlays/portal.d.ts +2 -0
- package/dist/overlays/portal.js +14 -0
- package/dist/periodic-table/PeriodicTable.svelte +113 -145
- package/dist/periodic-table/PeriodicTable.svelte.d.ts +5 -3
- package/dist/periodic-table/PeriodicTableControls.svelte +37 -115
- package/dist/periodic-table/TableInset.svelte +9 -4
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +68 -105
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte.d.ts +6 -8
- package/dist/phase-diagram/PhaseDiagramControls.svelte +70 -94
- package/dist/phase-diagram/PhaseDiagramControls.svelte.d.ts +1 -1
- package/dist/phase-diagram/PhaseDiagramEditorPane.svelte +2 -1
- package/dist/phase-diagram/PhaseDiagramExportPane.svelte +12 -12
- package/dist/phase-diagram/PhaseDiagramTooltip.svelte +54 -58
- package/dist/phase-diagram/TdbInfoPanel.svelte +21 -15
- package/dist/phase-diagram/build-diagram.js +4 -9
- package/dist/phase-diagram/diagram-input.d.ts +1 -2
- package/dist/phase-diagram/parse.js +15 -15
- package/dist/phase-diagram/svg-to-diagram.js +28 -27
- package/dist/phase-diagram/utils.js +2 -3
- package/dist/plot/bar/BarPlot.svelte +461 -426
- package/dist/plot/bar/BarPlot.svelte.d.ts +2 -0
- package/dist/plot/bar/BarPlotControls.svelte +1 -3
- package/dist/plot/bar/BarPlotControls.svelte.d.ts +4 -6
- package/dist/plot/bar/SpacegroupBarPlot.svelte +46 -77
- package/dist/plot/bar/data.d.ts +5 -4
- package/dist/plot/bar/data.js +2 -1
- package/dist/plot/box/BoxPlot.svelte +322 -226
- package/dist/plot/box/BoxPlot.svelte.d.ts +2 -0
- package/dist/plot/box/Violin.svelte.d.ts +1 -0
- package/dist/plot/box/box-plot.js +1 -1
- package/dist/plot/core/auto-place.d.ts +1 -1
- package/dist/plot/core/auto-place.js +2 -2
- package/dist/plot/core/axis-utils.d.ts +12 -7
- package/dist/plot/core/axis-utils.js +48 -48
- package/dist/plot/core/components/AxisLabel.svelte +82 -20
- package/dist/plot/core/components/AxisLabel.svelte.d.ts +1 -0
- package/dist/plot/core/components/ColorBar.svelte +101 -106
- package/dist/plot/core/components/ColorScaleSelect.svelte +1 -1
- package/dist/plot/core/components/FillArea.svelte +10 -17
- package/dist/plot/core/components/HierarchyControls.svelte +249 -0
- package/dist/plot/{sunburst/SunburstControls.svelte.d.ts → core/components/HierarchyControls.svelte.d.ts} +12 -8
- package/dist/plot/core/components/InteractiveAxisLabel.svelte +1 -1
- package/dist/plot/core/components/InteractiveAxisLabel.svelte.d.ts +1 -1
- package/dist/plot/core/components/Line.svelte +18 -9
- package/dist/plot/core/components/Line.svelte.d.ts +2 -0
- package/dist/plot/core/components/PlotAxis.svelte +40 -17
- package/dist/plot/core/components/PlotControls.svelte +65 -41
- package/dist/plot/core/components/PlotLegend.svelte +31 -35
- package/dist/plot/core/components/PlotMarginals.svelte +616 -0
- package/dist/plot/core/components/PlotMarginals.svelte.d.ts +15 -0
- package/dist/plot/core/components/PlotTooltip.svelte +1 -1
- package/dist/plot/core/components/PortalSelect.svelte +4 -8
- package/dist/plot/core/components/ReferenceLine.svelte +27 -24
- package/dist/plot/core/components/ReferenceLine3D.svelte +54 -57
- package/dist/plot/core/components/ReferencePlane.svelte +7 -8
- package/dist/plot/core/components/ZeroLines.svelte +4 -8
- package/dist/plot/core/components/ZoomRect.svelte +1 -2
- package/dist/plot/core/components/index.d.ts +1 -0
- package/dist/plot/core/components/index.js +1 -0
- package/dist/plot/core/data-cleaning-signal.d.ts +46 -0
- package/dist/plot/core/data-cleaning-signal.js +467 -0
- package/dist/plot/core/data-cleaning.d.ts +2 -42
- package/dist/plot/core/data-cleaning.js +27 -474
- package/dist/plot/core/data-transform.d.ts +1 -2
- package/dist/plot/core/data-transform.js +9 -15
- package/dist/plot/core/fill-utils.d.ts +3 -1
- package/dist/plot/core/fill-utils.js +28 -6
- package/dist/plot/core/index.d.ts +1 -0
- package/dist/plot/core/index.js +1 -0
- package/dist/plot/core/interactions.js +0 -2
- package/dist/plot/core/layout.d.ts +15 -6
- package/dist/plot/core/layout.js +57 -38
- package/dist/plot/core/marginals.d.ts +170 -0
- package/dist/plot/core/marginals.js +436 -0
- package/dist/plot/core/pan-zoom.svelte.d.ts +2 -4
- package/dist/plot/core/pan-zoom.svelte.js +34 -17
- package/dist/plot/core/placed-tween.svelte.d.ts +3 -0
- package/dist/plot/core/placed-tween.svelte.js +68 -21
- package/dist/plot/core/reference-line.js +1 -1
- package/dist/plot/core/scales.d.ts +23 -0
- package/dist/plot/core/scales.js +39 -13
- package/dist/plot/core/svg.js +0 -1
- package/dist/plot/core/types/fills.d.ts +101 -0
- package/dist/plot/core/types/fills.js +15 -0
- package/dist/plot/core/types/plot-3d.d.ts +87 -0
- package/dist/plot/core/types/plot-3d.js +4 -0
- package/dist/plot/core/types/reference-lines.d.ts +140 -0
- package/dist/plot/core/types/reference-lines.js +9 -0
- package/dist/plot/core/types.d.ts +29 -324
- package/dist/plot/core/types.js +23 -20
- package/dist/plot/core/utils/hierarchy-chart.d.ts +52 -0
- package/dist/plot/core/utils/hierarchy-chart.js +191 -0
- package/dist/plot/core/utils/hierarchy-labels.d.ts +20 -0
- package/dist/plot/core/utils/hierarchy-labels.js +100 -0
- package/dist/plot/core/utils/label-placement.js +2 -2
- package/dist/plot/histogram/Histogram.svelte +314 -340
- package/dist/plot/histogram/Histogram.svelte.d.ts +7 -7
- package/dist/plot/histogram/HistogramControls.svelte +30 -28
- package/dist/plot/histogram/histogram.d.ts +31 -0
- package/dist/plot/histogram/histogram.js +70 -0
- package/dist/plot/histogram/index.d.ts +1 -0
- package/dist/plot/histogram/index.js +1 -0
- package/dist/plot/index.d.ts +1 -0
- package/dist/plot/index.js +1 -0
- package/dist/plot/sankey/Sankey.svelte +78 -69
- package/dist/plot/sankey/Sankey.svelte.d.ts +2 -2
- package/dist/plot/sankey/SankeyControls.svelte +22 -16
- package/dist/plot/sankey/sankey.js +13 -9
- package/dist/plot/scatter/BinnedScatterPlot.svelte +311 -141
- package/dist/plot/scatter/BinnedScatterPlot.svelte.d.ts +7 -0
- package/dist/plot/scatter/ElementScatter.svelte +4 -1
- package/dist/plot/scatter/ScatterPlot.svelte +517 -410
- package/dist/plot/scatter/ScatterPlot.svelte.d.ts +2 -0
- package/dist/plot/scatter/ScatterPlotControls.svelte +18 -19
- package/dist/plot/scatter/ScatterPlotControls.svelte.d.ts +1 -1
- package/dist/plot/scatter/ScatterPoint.svelte +16 -9
- package/dist/plot/scatter/adaptive-density.d.ts +1 -1
- package/dist/plot/scatter/adaptive-density.js +36 -20
- package/dist/plot/scatter/binned-scatter-types.d.ts +3 -2
- package/dist/plot/scatter/binned-scatter-types.js +6 -1
- package/dist/plot/scatter/scatter-data.d.ts +1 -1
- package/dist/plot/scatter/scatter-data.js +8 -7
- package/dist/plot/scatter-3d/ScatterPlot3D.svelte +25 -34
- package/dist/plot/scatter-3d/ScatterPlot3D.svelte.d.ts +2 -2
- package/dist/plot/scatter-3d/ScatterPlot3DControls.svelte +8 -5
- package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte +113 -116
- package/dist/plot/scatter-3d/ScatterPlot3DScene.svelte.d.ts +2 -2
- package/dist/plot/scatter-3d/Surface3D.svelte +4 -13
- package/dist/plot/sunburst/Sunburst.svelte +269 -347
- package/dist/plot/sunburst/Sunburst.svelte.d.ts +2 -2
- package/dist/plot/sunburst/index.d.ts +1 -1
- package/dist/plot/sunburst/index.js +2 -1
- package/dist/plot/sunburst/render.d.ts +2 -2
- package/dist/plot/sunburst/render.js +47 -22
- package/dist/plot/sunburst/sunburst.d.ts +5 -1
- package/dist/plot/sunburst/sunburst.js +10 -3
- package/dist/plot/treemap/Treemap.svelte +1022 -0
- package/dist/plot/treemap/Treemap.svelte.d.ts +90 -0
- package/dist/plot/treemap/index.d.ts +4 -0
- package/dist/plot/treemap/index.js +4 -0
- package/dist/plot/treemap/labels.d.ts +38 -0
- package/dist/plot/treemap/labels.js +80 -0
- package/dist/plot/treemap/treemap.d.ts +28 -0
- package/dist/plot/treemap/treemap.js +102 -0
- package/dist/rdf/RdfPlot.svelte +37 -59
- package/dist/rdf/RdfPlot.svelte.d.ts +1 -1
- package/dist/rdf/calc-rdf.js +63 -52
- package/dist/rdf/index.d.ts +0 -1
- package/dist/sanitize.js +85 -27
- package/dist/scene/SceneCamera.svelte +1 -1
- package/dist/scene/SceneCamera.svelte.d.ts +1 -1
- package/dist/scene/bind-renderer.svelte.js +14 -6
- package/dist/scene/index.d.ts +1 -2
- package/dist/scene/index.js +1 -1
- package/dist/scene/{props.js → props.svelte.js} +15 -1
- package/dist/settings.d.ts +19 -9
- package/dist/settings.js +229 -525
- package/dist/spectral/Bands.svelte +207 -221
- package/dist/spectral/BandsAndDos.svelte +11 -9
- package/dist/spectral/BrillouinBandsDos.svelte +19 -42
- package/dist/spectral/Dos.svelte +92 -93
- package/dist/spectral/helpers.d.ts +3 -3
- package/dist/spectral/helpers.js +65 -140
- package/dist/state.svelte.js +5 -18
- package/dist/structure/Arrow.svelte +5 -18
- package/dist/structure/ArrowInstances.svelte +160 -0
- package/dist/structure/ArrowInstances.svelte.d.ts +16 -0
- package/dist/structure/AtomLegend.svelte +120 -85
- package/dist/structure/AtomLegend.svelte.d.ts +2 -3
- package/dist/structure/Bond.svelte +31 -23
- package/dist/structure/CanvasTooltip.svelte +15 -3
- package/dist/structure/CellSelect.svelte +45 -35
- package/dist/structure/Cylinder.svelte +24 -40
- package/dist/structure/InstancedAtoms.svelte +114 -0
- package/dist/structure/InstancedAtoms.svelte.d.ts +15 -0
- package/dist/structure/Lattice.svelte +85 -149
- package/dist/structure/SiteLabels.svelte +122 -0
- package/dist/structure/SiteLabels.svelte.d.ts +18 -0
- package/dist/structure/Structure.svelte +636 -504
- package/dist/structure/Structure.svelte.d.ts +4 -2
- package/dist/structure/StructureCarousel.svelte +637 -0
- package/dist/structure/StructureCarousel.svelte.d.ts +19 -0
- package/dist/structure/StructureControls.svelte +165 -425
- package/dist/structure/StructureControls.svelte.d.ts +1 -1
- package/dist/structure/StructureExportPane.svelte +17 -21
- package/dist/structure/StructureInfoPane.svelte +128 -133
- package/dist/structure/StructureInfoPane.svelte.d.ts +1 -1
- package/dist/structure/StructureScene.svelte +535 -578
- package/dist/structure/StructureScene.svelte.d.ts +6 -2
- package/dist/structure/StructureViewport.svelte +451 -0
- package/dist/structure/StructureViewport.svelte.d.ts +65 -0
- package/dist/structure/atom-label-placement.d.ts +16 -12
- package/dist/structure/atom-label-placement.js +70 -37
- package/dist/structure/atom-properties.d.ts +2 -0
- package/dist/structure/atom-properties.js +105 -38
- package/dist/structure/bond-order-perception.js +3 -8
- package/dist/structure/bonding.d.ts +9 -3
- package/dist/structure/bonding.js +95 -46
- package/dist/structure/edit-history.d.ts +6 -0
- package/dist/structure/edit-history.js +27 -0
- package/dist/structure/export.d.ts +1 -0
- package/dist/structure/export.js +89 -105
- package/dist/structure/format-detect.d.ts +1 -0
- package/dist/structure/format-detect.js +20 -0
- package/dist/structure/geometry.d.ts +9 -0
- package/dist/structure/geometry.js +27 -0
- package/dist/structure/index.d.ts +16 -1
- package/dist/structure/index.js +15 -10
- package/dist/structure/measure.d.ts +1 -1
- package/dist/structure/measure.js +6 -12
- package/dist/structure/parse.d.ts +2 -1
- package/dist/structure/parse.js +272 -313
- package/dist/structure/partial-occupancy.js +10 -5
- package/dist/structure/pbc.js +85 -107
- package/dist/structure/polyhedra.d.ts +0 -1
- package/dist/structure/polyhedra.js +7 -21
- package/dist/structure/prop-groups.d.ts +85 -0
- package/dist/structure/prop-groups.js +18 -0
- package/dist/structure/supercell.d.ts +1 -2
- package/dist/structure/supercell.js +7 -13
- package/dist/symmetry/SymmetryElements.svelte +11 -15
- package/dist/symmetry/SymmetryStats.svelte +55 -71
- package/dist/symmetry/WyckoffTable.svelte +10 -28
- package/dist/symmetry/cell-transform.js +6 -14
- package/dist/symmetry/index.d.ts +1 -0
- package/dist/symmetry/index.js +13 -10
- package/dist/symmetry/spacegroups.js +3 -2
- package/dist/table/HeatmapTable.svelte +1142 -447
- package/dist/table/HeatmapTable.svelte.d.ts +12 -2
- package/dist/table/ToggleMenu.svelte +168 -53
- package/dist/table/ToggleMenu.svelte.d.ts +1 -1
- package/dist/table/index.d.ts +21 -6
- package/dist/table/index.js +34 -21
- package/dist/theme/ThemeControl.svelte +16 -8
- package/dist/theme/embedded.d.ts +18 -0
- package/dist/theme/embedded.js +206 -0
- package/dist/theme/index.d.ts +5 -5
- package/dist/theme/index.js +5 -12
- package/dist/theme/themes.mjs +44 -66
- package/dist/tooltip/KCoords.svelte +4 -1
- package/dist/tooltip/TooltipContent.svelte +3 -6
- package/dist/tooltip/TooltipContent.svelte.d.ts +1 -1
- package/dist/tooltip/index.d.ts +8 -1
- package/dist/trajectory/Trajectory.svelte +613 -386
- package/dist/trajectory/Trajectory.svelte.d.ts +1 -1
- package/dist/trajectory/TrajectoryError.svelte +12 -74
- package/dist/trajectory/TrajectoryExportPane.svelte +14 -32
- package/dist/trajectory/TrajectoryInfoPane.svelte +127 -164
- package/dist/trajectory/TrajectoryInfoPane.svelte.d.ts +2 -1
- package/dist/trajectory/extract.js +61 -49
- package/dist/trajectory/format-detect.d.ts +2 -0
- package/dist/trajectory/format-detect.js +17 -13
- package/dist/trajectory/frame-reader.d.ts +2 -0
- package/dist/trajectory/frame-reader.js +35 -32
- package/dist/trajectory/helpers.d.ts +2 -0
- package/dist/trajectory/helpers.js +34 -56
- package/dist/trajectory/index.d.ts +1 -0
- package/dist/trajectory/index.js +5 -8
- package/dist/trajectory/parse/ase.js +1 -1
- package/dist/trajectory/parse/h5-utils.d.ts +13 -0
- package/dist/trajectory/parse/h5-utils.js +109 -0
- package/dist/trajectory/parse/hdf5.d.ts +1 -1
- package/dist/trajectory/parse/hdf5.js +116 -106
- package/dist/trajectory/parse/index.d.ts +6 -6
- package/dist/trajectory/parse/index.js +25 -33
- package/dist/trajectory/parse/lammps.js +8 -12
- package/dist/trajectory/parse/vasp.js +10 -7
- package/dist/trajectory/parse/vaspout-electronic.d.ts +13 -0
- package/dist/trajectory/parse/vaspout-electronic.js +207 -0
- package/dist/trajectory/parse/vaspout-h5.d.ts +4 -0
- package/dist/trajectory/parse/vaspout-h5.js +281 -0
- package/dist/trajectory/parse/xyz.js +59 -9
- package/dist/trajectory/plotting.d.ts +8 -9
- package/dist/trajectory/plotting.js +113 -64
- package/dist/utils.d.ts +3 -0
- package/dist/utils.js +7 -0
- package/dist/xrd/XrdPlot.svelte +79 -118
- package/dist/xrd/broadening.js +2 -1
- package/dist/xrd/calc-xrd.js +24 -62
- package/dist/xrd/parse.d.ts +0 -1
- package/dist/xrd/parse.js +69 -95
- package/package.json +94 -34
- package/readme.md +6 -5
- package/dist/api/mp.d.ts +0 -6
- package/dist/api/mp.js +0 -22
- package/dist/plot/sunburst/SunburstControls.svelte +0 -200
- package/dist/scene/types.d.ts +0 -26
- package/dist/tooltip/types.d.ts +0 -8
- package/dist/trajectory/constants.d.ts +0 -6
- package/dist/trajectory/constants.js +0 -11
- /package/dist/{scene/types.js → file-viewer/host-protocol.js} +0 -0
- /package/dist/{tooltip/types.js → isosurface/geometry-worker-types.js} +0 -0
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|
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? `<a href="${escape_html(
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|
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)}" target="_blank" rel="noopener">${safe_id}</a>`
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|
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369
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const comp_key = composition_key(entry.composition)
|
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@@ -374,8 +374,7 @@
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row[`N<sub>at</sub>`] = n_atoms
|
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375
|
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|
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376
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|
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|
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`background: color-mix(in srgb, var(--hull-stable-color, #22c55e) 15%, transparent)`
|
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|
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|
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map.set(row, entry)
|
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|
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@@ -388,60 +387,59 @@
|
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387
|
if (entry) on_entry_click?.(entry)
|
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388
|
}
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|
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let table_columns: Label[] = $derived(
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|
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)
|
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390
|
+
let table_columns: Label[] = $derived([
|
|
391
|
+
{ label: `#`, color_scale: null, description: `Row number` },
|
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392
|
+
{ label: `Formula`, color_scale: null },
|
|
393
|
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{
|
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394
|
+
label: `E<sub>hull</sub>`,
|
|
395
|
+
better: `lower`,
|
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396
|
+
color_scale: `interpolateRdYlGn`,
|
|
397
|
+
format: `.4f`,
|
|
398
|
+
description: `Energy above convex hull (eV/atom)`,
|
|
399
|
+
},
|
|
400
|
+
{
|
|
401
|
+
label: `E<sub>form</sub>`,
|
|
402
|
+
better: `lower`,
|
|
403
|
+
color_scale: `interpolateBlues`,
|
|
404
|
+
format: `.4f`,
|
|
405
|
+
description: `Formation energy (eV/atom)`,
|
|
406
|
+
},
|
|
407
|
+
...(has_raw
|
|
408
|
+
? [
|
|
409
|
+
{
|
|
410
|
+
label: `E<sub>raw</sub>`,
|
|
411
|
+
color_scale: `interpolateCool` as const,
|
|
412
|
+
format: `.4f`,
|
|
413
|
+
description: `Raw energy per atom (eV/atom)`,
|
|
414
|
+
},
|
|
415
|
+
]
|
|
416
|
+
: []),
|
|
417
|
+
...(has_ids ? [{ label: `ID`, color_scale: null, description: `Entry identifier` }] : []),
|
|
418
|
+
...(has_polymorphs
|
|
419
|
+
? [
|
|
420
|
+
{
|
|
421
|
+
label: `Poly`,
|
|
422
|
+
color_scale: null,
|
|
423
|
+
description: `Number of polymorphs (same reduced formula)`,
|
|
424
|
+
},
|
|
425
|
+
]
|
|
426
|
+
: []),
|
|
427
|
+
{
|
|
428
|
+
label: `N<sub>el</sub>`,
|
|
429
|
+
color_scale: null,
|
|
430
|
+
description: `Number of elements`,
|
|
431
|
+
},
|
|
432
|
+
{
|
|
433
|
+
label: `N<sub>at</sub>`,
|
|
434
|
+
color_scale: null,
|
|
435
|
+
format: `d`,
|
|
436
|
+
description: `Number of atoms in unit cell`,
|
|
437
|
+
},
|
|
438
|
+
] satisfies Label[])
|
|
440
439
|
|
|
441
440
|
// Filename for HeatmapTable's built-in CSV/JSON export
|
|
442
441
|
const export_filename = $derived(
|
|
443
|
-
phase_stats?.chemical_system?.toLowerCase().replaceAll(/\s+/g, `-`) ??
|
|
444
|
-
`convex-hull-stats`,
|
|
442
|
+
phase_stats?.chemical_system?.toLowerCase().replaceAll(/\s+/g, `-`) ?? `convex-hull-stats`,
|
|
445
443
|
)
|
|
446
444
|
</script>
|
|
447
445
|
|
|
@@ -462,16 +460,11 @@
|
|
|
462
460
|
role="button"
|
|
463
461
|
tabindex="0"
|
|
464
462
|
onkeydown={(event) =>
|
|
465
|
-
|
|
466
|
-
event,
|
|
467
|
-
item.label,
|
|
468
|
-
String(item.value),
|
|
469
|
-
key ?? item.label,
|
|
470
|
-
)}
|
|
463
|
+
handle_copy_keydown(event, item.label, String(item.value), key ?? item.label)}
|
|
471
464
|
>
|
|
472
465
|
<span>{@html sanitize_html(label)}:</span>
|
|
473
466
|
<span>{@html sanitize_html(value)}</span>
|
|
474
|
-
{#if key &&
|
|
467
|
+
{#if key && copied.has(key)}
|
|
475
468
|
<Icon
|
|
476
469
|
icon="Check"
|
|
477
470
|
style="color: var(--success-color, #10b981); width: 12px; height: 12px"
|
|
@@ -487,23 +480,24 @@
|
|
|
487
480
|
data-testid="pd-binary-subsystem-coverage"
|
|
488
481
|
title="Click to copy: Binary subsystem coverage: {subsystem_coverage_summary ?? ``}"
|
|
489
482
|
onclick={() =>
|
|
490
|
-
|
|
491
|
-
|
|
492
|
-
|
|
493
|
-
|
|
494
|
-
|
|
483
|
+
copy_to_clipboard(
|
|
484
|
+
`Binary subsystem coverage`,
|
|
485
|
+
subsystem_coverage_summary ?? ``,
|
|
486
|
+
`binary-subsystem-coverage`,
|
|
487
|
+
)}
|
|
495
488
|
role="button"
|
|
496
489
|
tabindex="0"
|
|
497
490
|
onkeydown={(event) =>
|
|
498
|
-
|
|
499
|
-
|
|
500
|
-
|
|
501
|
-
|
|
502
|
-
|
|
503
|
-
|
|
491
|
+
handle_copy_keydown(
|
|
492
|
+
event,
|
|
493
|
+
`Binary subsystem coverage`,
|
|
494
|
+
subsystem_coverage_summary ?? ``,
|
|
495
|
+
`binary-subsystem-coverage`,
|
|
496
|
+
)}
|
|
504
497
|
>
|
|
505
498
|
<span class="subsystem-label"
|
|
506
|
-
|
|
499
|
+
>Binary subsystem coverage ({subsystem_coverage.length} pairs)</span
|
|
500
|
+
>
|
|
507
501
|
<span class="subsystem-chips">
|
|
508
502
|
{#each subsystem_coverage as { pair, count } (pair)}
|
|
509
503
|
<span class="subsystem-chip" class:has-entries={count > 0}>
|
|
@@ -512,7 +506,7 @@
|
|
|
512
506
|
</span>
|
|
513
507
|
{/each}
|
|
514
508
|
</span>
|
|
515
|
-
{#if
|
|
509
|
+
{#if copied.has(`binary-subsystem-coverage`)}
|
|
516
510
|
<Icon
|
|
517
511
|
icon="Check"
|
|
518
512
|
style="color: var(--success-color, #10b981); width: 12px; height: 12px"
|
|
@@ -522,8 +516,7 @@
|
|
|
522
516
|
</div>
|
|
523
517
|
{/if}
|
|
524
518
|
|
|
525
|
-
{#if section.title === `E<sub>form</sub> distribution` &&
|
|
526
|
-
e_form_data[0].y.length > 0}
|
|
519
|
+
{#if section.title === `E<sub>form</sub> distribution` && e_form_data[0].y.length > 0}
|
|
527
520
|
<Histogram
|
|
528
521
|
{...histogram_props}
|
|
529
522
|
series={e_form_data}
|
|
@@ -532,8 +525,7 @@
|
|
|
532
525
|
/>
|
|
533
526
|
{/if}
|
|
534
527
|
|
|
535
|
-
{#if section.title === `E<sub>above hull</sub> distribution` &&
|
|
536
|
-
hull_distance_data[0].y.length > 0}
|
|
528
|
+
{#if section.title === `E<sub>above hull</sub> distribution` && hull_distance_data[0].y.length > 0}
|
|
537
529
|
<Histogram
|
|
538
530
|
{...histogram_props}
|
|
539
531
|
series={hull_distance_data}
|
|
@@ -583,7 +575,7 @@
|
|
|
583
575
|
{/snippet}
|
|
584
576
|
|
|
585
577
|
{#if layout === `side-by-side`}
|
|
586
|
-
<div {...rest} class=
|
|
578
|
+
<div {...rest} class={[`convex-hull-stats side-by-side`, rest.class]}>
|
|
587
579
|
<div class="stats-pane">
|
|
588
580
|
{@render stats_panel()}
|
|
589
581
|
</div>
|
|
@@ -592,12 +584,12 @@
|
|
|
592
584
|
</div>
|
|
593
585
|
</div>
|
|
594
586
|
{:else}
|
|
595
|
-
<div {...rest} class=
|
|
587
|
+
<div {...rest} class={[`convex-hull-stats`, rest.class]}>
|
|
596
588
|
<div class="view-toggle">
|
|
597
|
-
<button class:active={view_mode === `stats`} onclick={() => view_mode = `stats`}>
|
|
589
|
+
<button class:active={view_mode === `stats`} onclick={() => (view_mode = `stats`)}>
|
|
598
590
|
Stats
|
|
599
591
|
</button>
|
|
600
|
-
<button class:active={view_mode === `table`} onclick={() => view_mode = `table`}>
|
|
592
|
+
<button class:active={view_mode === `table`} onclick={() => (view_mode = `table`)}>
|
|
601
593
|
Table
|
|
602
594
|
</button>
|
|
603
595
|
</div>
|
|
@@ -635,7 +627,13 @@
|
|
|
635
627
|
.table-pane {
|
|
636
628
|
flex: 1 1 0;
|
|
637
629
|
max-width: 100%;
|
|
638
|
-
min-height: var(
|
|
630
|
+
min-height: var(
|
|
631
|
+
--hull-stats-table-height,
|
|
632
|
+
calc(
|
|
633
|
+
var(--hull-stats-table-row-height, 2.35rem) * 10 +
|
|
634
|
+
var(--hull-stats-table-header-height, 3.5rem)
|
|
635
|
+
)
|
|
636
|
+
);
|
|
639
637
|
min-width: 0;
|
|
640
638
|
overflow: auto;
|
|
641
639
|
display: flex;
|
|
@@ -29,15 +29,11 @@
|
|
|
29
29
|
|
|
30
30
|
const is_element = $derived(is_unary_entry(entry))
|
|
31
31
|
const elem_symbol = $derived(
|
|
32
|
-
is_element
|
|
33
|
-
? (Object.entries(entry.composition).find(([, n]) => n > 0)?.[0] ?? ``)
|
|
34
|
-
: ``,
|
|
32
|
+
is_element ? (Object.entries(entry.composition).find(([, n]) => n > 0)?.[0] ?? ``) : ``,
|
|
35
33
|
) as ElementSymbol | ``
|
|
36
34
|
const elem_name = $derived(elem_symbol && ELEM_SYMBOL_TO_NAME[elem_symbol])
|
|
37
35
|
const polymorph_stats = $derived(
|
|
38
|
-
entry.entry_id && polymorph_stats_map
|
|
39
|
-
? polymorph_stats_map.get(entry.entry_id)
|
|
40
|
-
: null,
|
|
36
|
+
entry.entry_id && polymorph_stats_map ? polymorph_stats_map.get(entry.entry_id) : null,
|
|
41
37
|
)
|
|
42
38
|
const category_value = $derived(get_entry_category(entry, entry_category))
|
|
43
39
|
</script>
|
|
@@ -80,14 +76,11 @@
|
|
|
80
76
|
{/if}
|
|
81
77
|
|
|
82
78
|
{#if show_fractional && !is_element}
|
|
83
|
-
{@const total = Object.values(entry.composition).reduce(
|
|
84
|
-
(sum, amt) => sum + amt,
|
|
85
|
-
0,
|
|
86
|
-
)}
|
|
79
|
+
{@const total = Object.values(entry.composition).reduce((sum, amt) => sum + amt, 0)}
|
|
87
80
|
{#if total > 0}
|
|
88
81
|
{@const fractions = Object.entries(entry.composition)
|
|
89
|
-
|
|
90
|
-
|
|
82
|
+
.filter(([, amt]) => amt > 0)
|
|
83
|
+
.map(([el, amt]) => `${el}<sub>${format_num(amt / total, `.2~`)}</sub>`)}
|
|
91
84
|
{#if fractions.length > 1}
|
|
92
85
|
<div>Fractional: {@html sanitize_html(fractions.join(` `))}</div>
|
|
93
86
|
{/if}
|