Well May is almost gone(!!) which goes to show how busy it’s been for me.
I’m still intending on releasing a 2.1 version on 02-June (6/02 here in the US) which will include significant performance improvements (~20-25x faster orbitals and density rendering & 6-10x faster geometry optimizations) and some work on conformer / trajectory properties.
Features
- Extend PlotConformer scan coordinate support by jcerezochem · Pull Request #2840 · OpenChemistry/avogadrolibs · GitHub
- Enable "D" stereo by inverting all dihedral angles for side-chains by ghutchis · Pull Request #2837 · OpenChemistry/avogadrolibs · GitHub
- Add an initial polymer builder by ghutchis · Pull Request #2789 · OpenChemistry/avogadrolibs · GitHub
Bug Fixes:
- Fix auto opt dynamics - optimize & rescale velocities by ghutchis · Pull Request #2859 · OpenChemistry/avogadrolibs · GitHub
- Keep labels aligned with their anchors in screen space by trainer312 · Pull Request #2856 · OpenChemistry/avogadrolibs · GitHub
- Fix issue with inserting SMILES with whitepace - just trim first by ghutchis · Pull Request #2853 · OpenChemistry/avogadrolibs · GitHub
- Fix skipped frames in player tool playback by sohocine · Pull Request #2846 · OpenChemistry/avogadrolibs · GitHub
- Fix an issue with extra H atoms on proline residues by ghutchis · Pull Request #2830 · OpenChemistry/avogadrolibs · GitHub
Performance Improvements:
- Update L-BFGS and Implement FIRE optimizer by ghutchis · Pull Request #2855 · OpenChemistry/avogadrolibs · GitHub
- Add optimizer state, including E & grad, plus hybrid mode by ghutchis · Pull Request #2857 · OpenChemistry/avogadrolibs · GitHub
Build Updates:
- I’ve been updating Open Babel for a v3.2 release next week. This has a bunch of improvements for Avogadro as well, including much better (and faster) 3D coordinate generation and full CJSON support.
- chore(GaussianFchk): improve messages when no MO coefficients are found by e-kwsm · Pull Request #2832 · OpenChemistry/avogadrolibs · GitHub
- Make sure to zero the density and spin matrix and ensure symmetry by ghutchis · Pull Request #2831 · OpenChemistry/avogadrolibs · GitHub