December 2023 Live Updates

Development
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I’m going to try something a bit different this month. Rather than a summary thread, I’m going to post development updates day-by-day. (We’ll see if I can actually manage a pull request a day … maybe.)

:sparkles: Feature Enhancements

  1. Added copy and export feature to property tables by Surajjalpun2002 · Pull Request #1515 · OpenChemistry/avogadrolibs · GitHub
  2. Add conformer search box by ghutchis · Pull Request #1507 · OpenChemistry/avogadrolibs · GitHub
  3. Vibrational spectra plot by ghutchis · Pull Request #1429 · OpenChemistry/avogadrolibs · GitHub
  4. Adding support for bond label in base classes and CJSON by ghutchis · Pull Request #1495 · OpenChemistry/avogadrolibs · GitHub

:computer: Interface Tweaks

  1. Add "…" indicator for display types with settings by ghutchis · Pull Request #1541 · OpenChemistry/avogadrolibs · GitHub
  2. Add red = a, blue = b, green = c color axes for unit cells by ghutchis · Pull Request #1542 · OpenChemistry/avogadrolibs · GitHub
  3. Improved python configure dialog by ghutchis · Pull Request #1555 · OpenChemistry/avogadrolibs · GitHub
  4. Add confirmation dialog to install with conda or pip by ghutchis · Pull Request #1559 · OpenChemistry/avogadrolibs · GitHub
  5. WIP: Add support for first launch dialog and conda environments by ghutchis · Pull Request #1562 · OpenChemistry/avogadrolibs · GitHub

:rocket: Speed Improvements

  1. Make sure to automatically load the "Meshes" display type by ghutchis · Pull Request #1508 · OpenChemistry/avogadrolibs · GitHub
    (also speeds many surface calculations)
  2. Skip calculating points too far apart (e.g., negligible) by ghutchis · Pull Request #1551 · OpenChemistry/avogadrolibs · GitHub

:beetle: Bug Fixes

  1. Fix vibration animation by ghutchis · Pull Request #1487 · OpenChemistry/avogadrolibs · GitHub
  2. Fix potential crashes in selection commands by ghutchis · Pull Request #1499 · OpenChemistry/avogadrolibs · GitHub
  3. Avoid segfaulting while manipulating carbon bonds/hydrogens by Makiah · Pull Request #1493 · OpenChemistry/avogadrolibs · GitHub
  4. Ensure that title bar correctly displays active molecule file by Makiah · Pull Request #440 · OpenChemistry/avogadroapp · GitHub
  5. If no partial charges are assigned, set them by ghutchis · Pull Request #1502 · OpenChemistry/avogadrolibs · GitHub
  6. Fix parsing XYZ files with tabs between columns by ghutchis · Pull Request #1513 · OpenChemistry/avogadrolibs · GitHub
  7. Split ligands and functional groups in the template tool by ghutchis · Pull Request #1516 · OpenChemistry/avogadrolibs · GitHub
  8. Fix crash with "copy as" and an empty molecule by ghutchis · Pull Request #1521 · OpenChemistry/avogadrolibs · GitHub
  9. Fix for first item in ordered plugin dialog being empty by matterhorn103 · Pull Request #1523 · OpenChemistry/avogadrolibs · GitHub
  10. Fix Mac builds by ghutchis · Pull Request #1522 · OpenChemistry/avogadrolibs · GitHub
  11. Fix crash in forcefields - check if method is valid before using it by ghutchis · Pull Request #1526 · OpenChemistry/avogadrolibs · GitHub
  12. Fix density color crash by ghutchis · Pull Request #1537 · OpenChemistry/avogadrolibs · GitHub

:snake: Script Enhancements

  1. Check script --menupath for {} priority numbers by ghutchis · Pull Request #1501 · OpenChemistry/avogadrolibs · GitHub
  2. Add a "text" option for scripts to add text labels / help by ghutchis · Pull Request #1488 · OpenChemistry/avogadrolibs · GitHub
  3. If userOptions specifies an order, use that to sort the form by ghutchis · Pull Request #1503 · OpenChemistry/avogadrolibs · GitHub
  4. Improved python configure dialog by ghutchis · Pull Request #1555 · OpenChemistry/avogadrolibs · GitHub
  5. Add some additional classes including cjson and connect by ghutchis · Pull Request #1427 · OpenChemistry/avogadrolibs · GitHub

:hammer: Build Fixes

  1. Update Eigen cmake header references by ghutchis · Pull Request #1544 · OpenChemistry/avogadrolibs · GitHub
  2. Update to cibuildwheel for Python 3.12 by ghutchis · Pull Request #1546 · OpenChemistry/avogadrolibs · GitHub
  3. Add Qt6 build tests again by ghutchis · Pull Request #1547 · OpenChemistry/avogadrolibs · GitHub
  4. Slimmed crystals by 24.5MB by shrinking preview images and optimizing