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v1.0.0

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@github-actions github-actions released this 16 Feb 13:08
· 78 commits to main since this release

Chemiscope goes stable! This release introduces a few backward incompatible changes to the python API, so be careful when updating if you haven't tried the release candidates. Also solved many outstanding bugs and feature requests, including

  • Level of detail (LOD) point decimation, allowing showing plots with >100k samples
  • Highlighting of points by clusters or property value ranges
  • Using chemfiles for reading structures

What's Changed

  • Cleanup and update API preparing for a 1.0 release by @Luthaf in #468
  • Make structures a positional argument again by @Luthaf in #469
  • Fix race condition when loading a dataset with structure color settings by @ceriottm in #475
  • Allow to override visualization settings from show_input by @ceriottm in #474
  • Attempt to mitigate the zenodo 429 error by @ceriottm in #476
  • Adaptive resolution for plotly maps by @ceriottm in #472
  • More fixes by @Luthaf in #471
  • fix(structure): avoid assertion error when disabling environments by @ceriottm in #479
  • fix(map): better handling of buttons in 3d mode by @ceriottm in #480
  • fix(map): hide selected markers when exporting to PNG/SVG by @ceriottm in #481
  • Switch to zero-based indexing in UI by @ceriottm in #483
  • Simplify the settings traitlet machinery, and fix a bug preventing it from working by @ceriottm in #484
  • Sync structure selection between jupyter and viewers by @ceriottm in #485
  • Save images of the structures and map from jupyter by @ceriottm in #487
  • Save and load camera and range settings for 3D maps and the structure viewers by @ceriottm in #488
  • Fix/add missing fields to json format doc by @sofiia-chorna in #493
  • Better layout for color options by @ceriottm in #492
  • Allow faster dev build, especially for jupyter widget development by @ceriottm in #491
  • Allow for coloring atom with non-standard element names by @GardevoirX in #490
  • Adaptive resolution for 3D plots by @ceriottm in #489
  • Save scale being not saved while switching to 3d by @sofiia-chorna in #498
  • Fix stack overflow by @sofiia-chorna in #494
  • Add options to highlight a subset of the points, either by property value range, or by category. by @ceriottm in #499
  • Fix duplicate extra "reset view" button appears when switching mode in 3D by @sofiia-chorna in #500
  • Handle huge files loading by @sofiia-chorna in #497
  • Fix: in sphinx gallery widget, structure panel collapses to zero height when switching target by @sofiia-chorna in #501
  • In sphinx, show errors raised inside component by @sofiia-chorna in #504
  • Choose between grayed-out and hidden background points. by @ceriottm in #505
  • Another round of clean up by @sofiia-chorna in #507
  • Clean up large map and structure viewer files by @ceriottm in #508
  • Fix a small but annoying bug when changing the marker outline option in 3D by @ceriottm in #509
  • Remove the code related to _extract_lammps_shapes by @Luthaf in #511
  • Docs/fix json reference by @sofiia-chorna in #513
  • Add aspect ratio to LOD by @sofiia-chorna in #515
  • Fix a bug where dragging a 3D plot and mouse-upping outside the plot area would not trigger an update by @ceriottm in #517
  • Environments and shapes cleanup by @ceriottm in #518
  • Color shapes by element type by @ceriottm in #519
  • Better settings for the layout of the webapp by @ceriottm in #520
  • Allow using chemfiles structures as input by @Luthaf in #512
  • Modified bio example to also demonstrate usage of chemfiles by @ceriottm in #521

Full Changelog: v0.9.0...v1.0.0