Last month we released 1.102 and 1.102.1 and I wouldn’t be surprised if we get out another bug-fix release, although we also now have continuous releases.
Feature Enhancements:
- Fixes to constraints diaglog by jcerezochem · Pull Request #2384 · OpenChemistry/avogadrolibs · GitHub
- WIP: Update Conformer plots for RMSD and Energy by ghutchis · Pull Request #2382 · OpenChemistry/avogadrolibs · GitHub
- Support for isotope specification for atoms by ghutchis · Pull Request #2378 · OpenChemistry/avogadrolibs · GitHub
- Needs some work to get input generators updated
- Turbomole: support `$periodic` by e-kwsm · Pull Request #2379 · OpenChemistry/avogadrolibs · GitHub
- WIP: Add peptide builder by ghutchis · Pull Request #2351 · OpenChemistry/avogadrolibs · GitHub
Bug Fixes:
- Fixed color gradient for labeling by atomic index by Kcorbyerd · Pull Request #2387 · OpenChemistry/avogadrolibs · GitHub
- Enable the XRD display from other programs (just return a spectra) by ghutchis · Pull Request #2385 · OpenChemistry/avogadrolibs · GitHub
- Check for a working python in the pixi env by ghutchis · Pull Request #2377 · OpenChemistry/avogadrolibs · GitHub
- Reject invalid bond orders in cjson by ghutchis · Pull Request #2374 · OpenChemistry/avogadrolibs · GitHub
- Fix reading Molden files from ORCA with spherical basis by ghutchis · Pull Request #2373 · OpenChemistry/avogadrolibs · GitHub
- Fix reading XYZ files with no ending newline by ghutchis · Pull Request #2371 · OpenChemistry/avogadrolibs · GitHub
- Fix numeric issue with centroid and center-of-mass by ghutchis · Pull Request #2369 · OpenChemistry/avogadrolibs · GitHub
Build Updates: