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LOOS 3.3
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@agrossfield agrossfield released this 21 Jan 18:30
· 169 commits to main since this release
loos-3.3
383ca06

This release has a new and improved facility for reweighting (from Louis Smith), methods for calculating logistic and hard-cutoff lateral densities in AtomicGroup, several new tools for working with clusters in the Clustering package, and dipole computation in membrane_map.

There are also a number of bugfixes:

  • Incorrect bonds removed from add_molecule.py
  • Fixed units for periodic box read by gmxdump2pdb.pl
  • Update to handle new constraints format in gromacs 2020.3+ in gmxdump2pdb.pl
  • Fixed charge units when reading Amber prmtop files
  • OMG correctly handles 4- and 5-site water models
  • In subsetter and merge-traj, the --regex and --scanf flags now imply --sort

There were also a few housekeeping updates. We migrated continuous integration from Travis-CI to GitHub Actions, Louis Smith contributed a much cleaner .gitignore file, and we fixed a potential build-bug where the C++ file generated by swig had different names depending on which compiler/swig version was used. We also added scikit-learn to the list of conda packages installed by conda_build.sh, and fixed a silly bug in its detection of the available compilers.

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