matterviz 0.4.1 → 0.4.2
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/EmptyState.svelte +10 -4
- package/dist/FilePicker.svelte +12 -14
- package/dist/Icon.svelte +7 -4
- package/dist/MillerIndexInput.svelte +2 -2
- package/dist/app.css +53 -0
- package/dist/brillouin/BrillouinZone.svelte +75 -85
- 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 +26 -39
- package/dist/brillouin/BrillouinZoneScene.svelte.d.ts +1 -1
- package/dist/chempot-diagram/ChemPotDiagram.svelte +33 -38
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte +62 -74
- package/dist/chempot-diagram/ChemPotDiagram2D.svelte.d.ts +1 -1
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte +511 -547
- package/dist/chempot-diagram/ChemPotDiagram3D.svelte.d.ts +1 -1
- package/dist/chempot-diagram/async-compute.svelte.js +1 -1
- package/dist/chempot-diagram/controls-state.svelte.js +1 -1
- package/dist/colors/index.d.ts +0 -4
- package/dist/colors/index.js +19 -20
- package/dist/composition/BarChart.svelte +37 -31
- package/dist/composition/BubbleChart.svelte +17 -17
- package/dist/composition/Composition.svelte +7 -11
- package/dist/composition/Formula.svelte +18 -25
- package/dist/composition/FormulaFilter.svelte +92 -95
- package/dist/composition/PieChart.svelte +55 -41
- package/dist/composition/format.js +1 -1
- 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 +11 -10
- package/dist/constants.js +11 -9
- 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 -92
- package/dist/convex-hull/ConvexHull2D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull3D.svelte +109 -140
- package/dist/convex-hull/ConvexHull3D.svelte.d.ts +1 -1
- package/dist/convex-hull/ConvexHull4D.svelte +75 -94
- 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 +17 -21
- 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/helpers.d.ts +8 -10
- package/dist/convex-hull/helpers.js +36 -36
- package/dist/convex-hull/hull-state.svelte.d.ts +1 -1
- package/dist/convex-hull/thermodynamics.js +18 -17
- package/dist/coordination/CoordinationBarPlot.svelte +38 -33
- 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 -8
- 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 +24 -29
- package/dist/element/Nucleus.svelte +4 -2
- package/dist/element/data.d.ts +1 -2
- package/dist/element/helpers.d.ts +4 -0
- package/dist/element/helpers.js +18 -0
- package/dist/element/index.d.ts +1 -4
- package/dist/element/index.js +3 -18
- 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 +14 -22
- package/dist/fermi-surface/FermiSurface.svelte.d.ts +5 -7
- package/dist/fermi-surface/FermiSurfaceControls.svelte +6 -20
- package/dist/fermi-surface/FermiSurfaceControls.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceScene.svelte +37 -64
- package/dist/fermi-surface/FermiSurfaceScene.svelte.d.ts +1 -1
- package/dist/fermi-surface/FermiSurfaceTooltip.svelte +9 -6
- package/dist/fermi-surface/compute.js +3 -3
- package/dist/fermi-surface/parse.js +22 -24
- package/dist/heatmap-matrix/HeatmapMatrix.svelte +109 -148
- 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/io/ExportPane.svelte +10 -6
- package/dist/io/decompress.d.ts +2 -1
- package/dist/io/decompress.js +22 -35
- package/dist/io/export.d.ts +4 -0
- package/dist/io/export.js +5 -1
- package/dist/io/fetch.d.ts +0 -3
- package/dist/io/fetch.js +0 -11
- 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.js +13 -25
- package/dist/isosurface/Isosurface.svelte +17 -23
- package/dist/isosurface/IsosurfaceControls.svelte +37 -42
- 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/labels.d.ts +6 -2
- package/dist/labels.js +43 -13
- package/dist/layout/FullscreenButton.svelte +2 -1
- package/dist/layout/FullscreenToggle.svelte +10 -4
- package/dist/layout/InfoCard.svelte +7 -18
- 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 +21 -17
- package/dist/layout/SubpageGrid.svelte +3 -1
- package/dist/layout/ViewerChrome.svelte +9 -10
- 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 +8 -11
- package/dist/layout/json-tree/JsonTree.svelte +53 -77
- package/dist/layout/json-tree/JsonValue.svelte +7 -15
- package/dist/layout/json-tree/utils.js +14 -23
- package/dist/math.d.ts +2 -0
- package/dist/math.js +19 -0
- package/dist/overlays/ContextMenu.svelte +4 -2
- package/dist/overlays/CopyButton.svelte +11 -5
- package/dist/overlays/DragControlTab.svelte +6 -1
- package/dist/overlays/DraggablePane.svelte +81 -26
- package/dist/overlays/DraggablePane.svelte.d.ts +1 -0
- package/dist/overlays/GlassChip.svelte +30 -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 +11 -63
- package/dist/periodic-table/TableInset.svelte +9 -4
- package/dist/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +50 -71
- 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 +3 -3
- 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 +21 -15
- package/dist/phase-diagram/utils.js +2 -3
- package/dist/plot/bar/BarPlot.svelte +430 -391
- 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 +29 -36
- package/dist/plot/bar/data.d.ts +5 -4
- package/dist/plot/bar/data.js +2 -1
- package/dist/plot/box/BoxPlot.svelte +301 -209
- 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.js +1 -1
- 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.js +9 -5
- 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 +3 -1
- package/dist/plot/core/layout.js +22 -13
- package/dist/plot/core/marginals.d.ts +170 -0
- package/dist/plot/core/marginals.js +436 -0
- 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/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 +51 -0
- package/dist/plot/core/utils/hierarchy-chart.js +179 -0
- package/dist/plot/core/utils/hierarchy-labels.d.ts +20 -0
- package/dist/plot/core/utils/hierarchy-labels.js +99 -0
- package/dist/plot/core/utils/label-placement.js +2 -2
- package/dist/plot/histogram/Histogram.svelte +304 -325
- 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/scatter/BinnedScatterPlot.svelte +263 -109
- package/dist/plot/scatter/BinnedScatterPlot.svelte.d.ts +7 -0
- package/dist/plot/scatter/ElementScatter.svelte +4 -1
- package/dist/plot/scatter/ScatterPlot.svelte +477 -385
- 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/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 +251 -329
- 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 +907 -0
- package/dist/plot/treemap/Treemap.svelte.d.ts +84 -0
- package/dist/plot/treemap/index.d.ts +3 -0
- package/dist/plot/treemap/index.js +4 -0
- package/dist/plot/treemap/treemap.d.ts +26 -0
- package/dist/plot/treemap/treemap.js +99 -0
- package/dist/rdf/RdfPlot.svelte +22 -26
- package/dist/rdf/RdfPlot.svelte.d.ts +1 -1
- package/dist/rdf/calc-rdf.js +4 -8
- package/dist/sanitize.js +1 -1
- package/dist/scene/bind-renderer.svelte.js +14 -6
- package/dist/settings.d.ts +19 -9
- package/dist/settings.js +77 -50
- package/dist/spectral/Bands.svelte +223 -230
- package/dist/spectral/BandsAndDos.svelte +11 -9
- package/dist/spectral/BrillouinBandsDos.svelte +19 -27
- package/dist/spectral/Dos.svelte +70 -73
- package/dist/spectral/helpers.d.ts +3 -3
- package/dist/spectral/helpers.js +25 -35
- 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 +115 -75
- package/dist/structure/AtomLegend.svelte.d.ts +1 -1
- package/dist/structure/Bond.svelte +31 -23
- package/dist/structure/CanvasTooltip.svelte +15 -3
- package/dist/structure/CellSelect.svelte +11 -26
- 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 +473 -419
- package/dist/structure/Structure.svelte.d.ts +4 -2
- package/dist/structure/StructureCarousel.svelte +630 -0
- package/dist/structure/StructureCarousel.svelte.d.ts +19 -0
- package/dist/structure/StructureControls.svelte +157 -399
- package/dist/structure/StructureControls.svelte.d.ts +1 -1
- package/dist/structure/StructureExportPane.svelte +17 -21
- package/dist/structure/StructureInfoPane.svelte +72 -66
- package/dist/structure/StructureInfoPane.svelte.d.ts +1 -1
- package/dist/structure/StructureScene.svelte +467 -476
- package/dist/structure/StructureScene.svelte.d.ts +3 -1
- package/dist/structure/StructureViewport.svelte +386 -0
- package/dist/structure/StructureViewport.svelte.d.ts +63 -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 +104 -38
- package/dist/structure/bonding.d.ts +10 -3
- package/dist/structure/bonding.js +84 -28
- 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 +39 -31
- package/dist/structure/format-detect.d.ts +1 -0
- package/dist/structure/format-detect.js +22 -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 +13 -2
- 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 +243 -222
- package/dist/structure/partial-occupancy.js +4 -2
- package/dist/structure/pbc.js +78 -98
- package/dist/structure/polyhedra.d.ts +0 -1
- package/dist/structure/polyhedra.js +3 -18
- 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 +56 -68
- package/dist/symmetry/WyckoffTable.svelte +5 -24
- package/dist/symmetry/cell-transform.js +1 -0
- package/dist/symmetry/index.d.ts +1 -0
- package/dist/symmetry/index.js +8 -2
- package/dist/symmetry/spacegroups.js +3 -2
- package/dist/table/HeatmapTable.svelte +1102 -365
- package/dist/table/HeatmapTable.svelte.d.ts +12 -2
- package/dist/table/ToggleMenu.svelte +5 -12
- 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/index.d.ts +1 -5
- package/dist/theme/index.js +4 -10
- package/dist/theme/themes.mjs +14 -7
- package/dist/tooltip/KCoords.svelte +4 -1
- package/dist/tooltip/TooltipContent.svelte +2 -5
- package/dist/trajectory/Trajectory.svelte +515 -308
- package/dist/trajectory/Trajectory.svelte.d.ts +1 -1
- package/dist/trajectory/TrajectoryError.svelte +11 -8
- package/dist/trajectory/TrajectoryExportPane.svelte +14 -31
- package/dist/trajectory/TrajectoryInfoPane.svelte +85 -97
- package/dist/trajectory/extract.js +56 -34
- package/dist/trajectory/format-detect.js +11 -9
- package/dist/trajectory/frame-reader.d.ts +2 -0
- package/dist/trajectory/frame-reader.js +33 -29
- package/dist/trajectory/helpers.d.ts +2 -0
- package/dist/trajectory/helpers.js +18 -7
- package/dist/trajectory/index.d.ts +1 -0
- package/dist/trajectory/index.js +3 -0
- 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 +2 -3
- package/dist/trajectory/parse/index.js +17 -20
- 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 +5 -0
- package/dist/trajectory/parse/vaspout-h5.js +284 -0
- package/dist/trajectory/parse/xyz.js +11 -7
- package/dist/trajectory/plotting.d.ts +8 -9
- package/dist/trajectory/plotting.js +99 -27
- package/dist/utils.d.ts +3 -0
- package/dist/utils.js +7 -0
- package/dist/xrd/XrdPlot.svelte +47 -61
- package/dist/xrd/broadening.js +2 -1
- package/dist/xrd/calc-xrd.js +2 -4
- package/dist/xrd/parse.d.ts +0 -1
- package/dist/xrd/parse.js +56 -73
- package/package.json +61 -33
- 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/settings.js
CHANGED
|
@@ -40,6 +40,49 @@ const DISPLAY_CONFIG = {
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40
40
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description: `Show Y-axis zero reference line`,
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41
41
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},
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42
42
|
};
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43
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+
// Settings shared by the sunburst + treemap sections below so the two charts'
|
|
44
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+
// options can't drift; `node` names the chart's visual unit (arc/cell) and
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|
45
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+
// `levels` its depth unit (rings/levels) in descriptions.
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|
46
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+
const hierarchy_chart_settings = (node, levels, zoom_desc) => ({
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|
47
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+
value_mode: {
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|
48
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+
value: `leaf-sum`,
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49
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+
description: `How node values are interpreted (plotly branchvalues semantics): leaf-sum ignores parent values, total treats every value as authoritative, remainder adds a node's own value on top of its children`,
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|
50
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+
enum: { 'leaf-sum': `Leaf sum`, total: `Total`, remainder: `Remainder` },
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51
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+
},
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52
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+
max_depth: {
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53
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+
value: 0,
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54
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+
description: `Number of ${levels} shown below the current zoom root (0 = all)`,
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55
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+
minimum: 0,
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|
56
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+
maximum: 10,
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57
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+
},
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58
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+
min_fraction: {
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59
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+
value: 0,
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|
60
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+
description: `Group sibling ${node}s smaller than this fraction of the total into one 'Other' ${node === `arc` ? `slice` : `cell`} per parent (0 = off)`,
|
|
61
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+
minimum: 0,
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|
62
|
+
maximum: 0.2,
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63
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+
},
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64
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+
show_labels: {
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65
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+
value: true,
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66
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+
description: `Show labels on ${node}s large enough to fit them`,
|
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67
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+
},
|
|
68
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+
label_text: {
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|
69
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+
value: `label`,
|
|
70
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+
description: `What ${node} labels display (percent is of the root total, parent-percent of the parent node)`,
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|
71
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+
enum: {
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|
72
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+
label: `Label`,
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|
73
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+
value: `Value`,
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74
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+
percent: `Percent`,
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|
75
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+
'label+value': `Label + value`,
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|
76
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+
'label+percent': `Label + percent`,
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|
77
|
+
'label+parent-percent': `Label + % of parent`,
|
|
78
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+
},
|
|
79
|
+
},
|
|
80
|
+
zoom_on_click: { value: true, description: zoom_desc },
|
|
81
|
+
show_breadcrumbs: {
|
|
82
|
+
value: true,
|
|
83
|
+
description: `Show a clickable ${node === `arc` ? `trail` : `pathbar`} of ancestors when zoomed into a subtree`,
|
|
84
|
+
},
|
|
85
|
+
});
|
|
43
86
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// Complete settings configuration with values, descriptions, and constraints
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|
44
87
|
export const SETTINGS_CONFIG = {
|
|
45
88
|
// General display settings
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|
@@ -347,7 +390,7 @@ export const SETTINGS_CONFIG = {
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347
390
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description: `Per-key configuration for site vector layers. Keys map to site property names (e.g. force, magmom, force_DFT). Auto-populated when a structure with vector data loads.`,
|
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348
391
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},
|
|
349
392
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vector_scale: {
|
|
350
|
-
value:
|
|
393
|
+
value: 0.75,
|
|
351
394
|
description: `Scale factor for site vector arrows`,
|
|
352
395
|
minimum: 0.1,
|
|
353
396
|
maximum: 10.0,
|
|
@@ -369,8 +412,8 @@ export const SETTINGS_CONFIG = {
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|
|
369
412
|
description: `Show all arrows at the same length (direction only). Useful for spin/magmom visualization where orientation matters but magnitude does not.`,
|
|
370
413
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},
|
|
371
414
|
vector_uniform_thickness: {
|
|
372
|
-
value:
|
|
373
|
-
description: `Use the same shaft and head size for all arrows regardless of length.
|
|
415
|
+
value: true,
|
|
416
|
+
description: `Use the same shaft and head size for all arrows regardless of length. Negative radii are scaled by characteristic atom spacing.`,
|
|
374
417
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},
|
|
375
418
|
vector_origin_gap: {
|
|
376
419
|
value: 0,
|
|
@@ -379,20 +422,20 @@ export const SETTINGS_CONFIG = {
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|
|
379
422
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maximum: 0.5,
|
|
380
423
|
},
|
|
381
424
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vector_shaft_radius: {
|
|
382
|
-
value: -0.
|
|
383
|
-
description: `Radius of vector shaft (negative = relative to length, positive = absolute)`,
|
|
425
|
+
value: -0.01,
|
|
426
|
+
description: `Radius of vector shaft (negative = relative to length or atom spacing with uniform thickness, positive = absolute)`,
|
|
384
427
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minimum: -0.1,
|
|
385
428
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maximum: 0.1,
|
|
386
429
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},
|
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387
430
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vector_arrow_head_radius: {
|
|
388
|
-
value: -0.
|
|
389
|
-
description: `Radius of vector arrow head (negative = relative to length, positive = absolute)`,
|
|
431
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+
value: -0.04,
|
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432
|
+
description: `Radius of vector arrow head (negative = relative to length or atom spacing with uniform thickness, positive = absolute)`,
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390
433
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minimum: -0.2,
|
|
391
434
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maximum: 0.2,
|
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392
435
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},
|
|
393
436
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vector_arrow_head_length: {
|
|
394
|
-
value: -0.
|
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395
|
-
description: `Length of vector arrow head (negative = relative to length, positive = absolute)`,
|
|
437
|
+
value: -0.1,
|
|
438
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+
description: `Length of vector arrow head (negative = relative to length or atom spacing with uniform thickness, positive = absolute)`,
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396
439
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minimum: -0.5,
|
|
397
440
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maximum: 0.5,
|
|
398
441
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},
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@@ -751,7 +794,7 @@ export const SETTINGS_CONFIG = {
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|
|
751
794
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maximum: 5,
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752
795
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},
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|
753
796
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stroke_color: {
|
|
754
|
-
value:
|
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797
|
+
value: `var(--text-color, black)`, // theme-responsive like axis/grid colors
|
|
755
798
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description: `Box outline color`,
|
|
756
799
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},
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757
800
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border_radius: {
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|
@@ -769,7 +812,7 @@ export const SETTINGS_CONFIG = {
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|
|
769
812
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maximum: 5,
|
|
770
813
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},
|
|
771
814
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color: {
|
|
772
|
-
value:
|
|
815
|
+
value: `var(--text-color, black)`, // theme-responsive like axis/grid colors
|
|
773
816
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description: `Whisker line color`,
|
|
774
817
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},
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775
818
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cap_fraction: {
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@@ -787,7 +830,7 @@ export const SETTINGS_CONFIG = {
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|
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787
830
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maximum: 6,
|
|
788
831
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},
|
|
789
832
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color: {
|
|
790
|
-
value:
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833
|
+
value: `var(--text-color, black)`, // theme-responsive like axis/grid colors
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791
834
|
description: `Median line color`,
|
|
792
835
|
},
|
|
793
836
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},
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@@ -870,22 +913,12 @@ export const SETTINGS_CONFIG = {
|
|
|
870
913
|
},
|
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871
914
|
// Sunburst chart specific
|
|
872
915
|
sunburst: {
|
|
916
|
+
...hierarchy_chart_settings(`arc`, `rings`, `Clicking a branch arc zooms into that subtree (center circle zooms out)`),
|
|
873
917
|
shape: {
|
|
874
918
|
value: `sunburst`,
|
|
875
919
|
description: `Chart geometry: polar rings (sunburst) or stacked rows (icicle)`,
|
|
876
920
|
enum: { sunburst: `Sunburst`, icicle: `Icicle` },
|
|
877
921
|
},
|
|
878
|
-
value_mode: {
|
|
879
|
-
value: `leaf-sum`,
|
|
880
|
-
description: `How node values are interpreted (plotly branchvalues semantics): leaf-sum ignores parent values, total treats every value as authoritative, remainder adds a node's own value on top of its children`,
|
|
881
|
-
enum: { 'leaf-sum': `Leaf sum`, total: `Total`, remainder: `Remainder` },
|
|
882
|
-
},
|
|
883
|
-
max_depth: {
|
|
884
|
-
value: 0,
|
|
885
|
-
description: `Number of rings shown below the current zoom root (0 = all)`,
|
|
886
|
-
minimum: 0,
|
|
887
|
-
maximum: 10,
|
|
888
|
-
},
|
|
889
922
|
inner_radius: {
|
|
890
923
|
value: 0.25,
|
|
891
924
|
description: `Center hole size as fraction of the outer radius`,
|
|
@@ -898,16 +931,6 @@ export const SETTINGS_CONFIG = {
|
|
|
898
931
|
minimum: 0,
|
|
899
932
|
maximum: 4,
|
|
900
933
|
},
|
|
901
|
-
min_fraction: {
|
|
902
|
-
value: 0,
|
|
903
|
-
description: `Group sibling arcs smaller than this fraction of the total into one 'Other' slice per parent (0 = off)`,
|
|
904
|
-
minimum: 0,
|
|
905
|
-
maximum: 0.2,
|
|
906
|
-
},
|
|
907
|
-
show_labels: {
|
|
908
|
-
value: true,
|
|
909
|
-
description: `Show labels on arcs large enough to fit them`,
|
|
910
|
-
},
|
|
911
934
|
label_rotation: {
|
|
912
935
|
value: `auto`,
|
|
913
936
|
description: `Arc label orientation (auto picks radial/tangential per arc)`,
|
|
@@ -918,24 +941,27 @@ export const SETTINGS_CONFIG = {
|
|
|
918
941
|
horizontal: `Horizontal`,
|
|
919
942
|
},
|
|
920
943
|
},
|
|
921
|
-
|
|
922
|
-
|
|
923
|
-
|
|
924
|
-
|
|
925
|
-
|
|
926
|
-
|
|
927
|
-
|
|
928
|
-
|
|
929
|
-
|
|
930
|
-
},
|
|
944
|
+
},
|
|
945
|
+
// Treemap chart specific
|
|
946
|
+
treemap: {
|
|
947
|
+
...hierarchy_chart_settings(`cell`, `levels`, `Clicking any cell zooms into it, plotly-style (the breadcrumb pathbar zooms out)`),
|
|
948
|
+
padding_inner: {
|
|
949
|
+
value: 0,
|
|
950
|
+
description: `Pixel gap between sibling cells (0 = cells share a single stroke divider; gaps > 0 show the parent's fill)`,
|
|
951
|
+
minimum: 0,
|
|
952
|
+
maximum: 10,
|
|
931
953
|
},
|
|
932
|
-
|
|
933
|
-
value:
|
|
934
|
-
description: `
|
|
954
|
+
padding_top: {
|
|
955
|
+
value: 18,
|
|
956
|
+
description: `Pixel strip reserved at the top of branch cells for their label (0 = no headers)`,
|
|
957
|
+
minimum: 0,
|
|
958
|
+
maximum: 40,
|
|
935
959
|
},
|
|
936
|
-
|
|
937
|
-
value:
|
|
938
|
-
description: `
|
|
960
|
+
padding_outer: {
|
|
961
|
+
value: 3,
|
|
962
|
+
description: `Pixel inset of child cells within their parent's left/right/bottom edges, so parents visibly enclose their subtree (plotly marker.pad)`,
|
|
963
|
+
minimum: 0,
|
|
964
|
+
maximum: 10,
|
|
939
965
|
},
|
|
940
966
|
},
|
|
941
967
|
// Composition specific
|
|
@@ -984,7 +1010,7 @@ export const SETTINGS_CONFIG = {
|
|
|
984
1010
|
display: DISPLAY_CONFIG,
|
|
985
1011
|
point: {
|
|
986
1012
|
size: {
|
|
987
|
-
value:
|
|
1013
|
+
value: 3,
|
|
988
1014
|
description: `Point size for scatter plots`,
|
|
989
1015
|
minimum: 1,
|
|
990
1016
|
maximum: 20,
|
|
@@ -1448,5 +1474,6 @@ export const merge = (user) => ({
|
|
|
1448
1474
|
box: merge_nested(DEFAULTS.box, user?.box),
|
|
1449
1475
|
sankey: merge_nested(DEFAULTS.sankey, user?.sankey),
|
|
1450
1476
|
sunburst: merge_nested(DEFAULTS.sunburst, user?.sunburst),
|
|
1477
|
+
treemap: merge_nested(DEFAULTS.treemap, user?.treemap),
|
|
1451
1478
|
convex_hull: merge_nested(DEFAULTS.convex_hull, user?.convex_hull),
|
|
1452
1479
|
});
|