August 2026 Development Updates

[ghutchis]

I can’t believe it - it’s August. The last list of updates was in May.

There’s plenty of good progress towards an October 23rd release of v2.1. I’m also including a bunch of new plugins as a separate thread.

Features

• Add internal support for SMILES by ghutchis · Pull Request #2919 · OpenChemistry/avogadrolibs · GitHub
  • this is a start towards internal support for SMARTS pattern matching
• Improve support for QCSchema v2 JSON files by ghutchis · Pull Request #2914 · OpenChemistry/avogadrolibs · GitHub
• Add progress reporting (and cancel) for plugin scripts by ghutchis · Pull Request #2939 · OpenChemistry/avogadrolibs · GitHub

Bug Fixes:

• Fix bug that would register two clicks to the same atom by ghutchis · Pull Request #2950 · OpenChemistry/avogadrolibs · GitHub
• Fix bug with coordinate generation for input generators by ghutchis · Pull Request #2943 · OpenChemistry/avogadrolibs · GitHub
• Fix some bugs in which pixi was installed after first launch by ghutchis · Pull Request #2942 · OpenChemistry/avogadrolibs · GitHub
• Fix parsing issue with numbers causing underflow 1.0e-500 by ghutchis · Pull Request #2941 · OpenChemistry/avogadrolibs · GitHub
• Fix for reading Gaussian through Open Babel by ghutchis · Pull Request #2937 · OpenChemistry/avogadrolibs · GitHub
• Fix bug with torsion (and angular) constraints by ghutchis · Pull Request #2934 · OpenChemistry/avogadrolibs · GitHub
• Fix conformers with Open Babel via CML by ghutchis · Pull Request #2933 · OpenChemistry/avogadrolibs · GitHub
• Fix bug with OB-3.2.x data directory not found by ghutchis · Pull Request #2921 · OpenChemistry/avogadrolibs · GitHub
• Fix handling of several atom properties under edits by ghutchis · Pull Request #2923 · OpenChemistry/avogadrolibs · GitHub
• Set the identifier for generic output based on the format by ghutchis · Pull Request #2909 · OpenChemistry/avogadrolibs · GitHub
• Fix render artifact on translucent orbitals / surfaces by ghutchis · Pull Request #2893 · OpenChemistry/avogadrolibs · GitHub

Performance Improvements:

• Fix fairly slow parsing of ORCA files with lots of orbitals by ghutchis · Pull Request #2907 · OpenChemistry/avogadrolibs · GitHub

Build Updates:

• Ensure Windows wheels run delvewheel correctly by ghutchis · Pull Request #2938 · OpenChemistry/avogadrolibs · GitHub
• Chore: Refactor json options formats by ghutchis · Pull Request #2928 · OpenChemistry/avogadrolibs · GitHub