Bump to generate rebuild of conda package

v4.2.0.1

install rmsds-align and updatery

LOOS-4.2.0

This is something of an interim release. There are some new or modified small tools and some under-the-hood updates, but nothing major that is user-facing.

Interim release to fix issues with numpy and swig

v4.1.1

Merge branch 'main' of ssh://github.com/GrossfieldLab/loos

Loos-4.1.0

This release includes a number of fixes related to issues listed on github. Added support for PDBx, mmCIF, and MDTraj-HDF5 formats.

Loos-4.0.4

This release includes a number of fixes that address recent issues listed on github. Molecular
order parameter function was also added to AtomicGroup.

Loos-4.0.3

This is another maintenance release that addresses using the correct OpenBLAS/lapack libraries, corrects the version number reported by LOOS, and includes a formatting change for the ramachandran tool.

Loos-4.0.2

This is a maintenance release. It includes a minor change to how loos is built for OS X.

Loos 4.0.1

This is a maintenance release that addresses an issue with using AtomicGroups as iterators in Python.

Loos 4.0

We are pleased to announce the release of LOOS-4.0. If you have been working from the main branch, there should be minimal change in how you use LOOS. However, behind the scenes, there have been many changes. In particular, we are now using cmake rather than scons for building LOOS. In addition, PyLOOS is installed via pip into your Python (or conda) environment. There are also several new tools.

Within the next week or two, we expect to release a version installable via conda-forge, which will make installation much simpler.

LOOS 3.3

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.