GMSO 0.10.0
Features
- Restraint support for GROMACS top writer by @daico007 in #685
- Speed up check_compatibility for relevant writer method by @daico007 in #700
- gmso xml equation compare and scaling, and extracting specific data from FFs by @bc118 in #698
- Add HOOMD Supports by @daico007 in #696
- Improve convert to parmed performance by @daico007 in #719
- modified to_mbuild function to improve performance by @chrisiacovella in #723
- Move generate_pairs_lists to utils by @daico007 in #722
- Overhaul parameterized Parmed Conversions by @CalCraven in #721
- Methods for converting to Pandas Dataframes by @CalCraven in #524
Bug fixes
- Fix residue name and atom_type name length, residue id and atom id, for GROMACS .gro writer by @chrisiacovella in #710
- Write out pairs section of top file by @daico007 in #714
- Additional checks when generate pair lists by @daico007 in #720
- Fix HOOMD conversion bug by @daico007 in #725
- Fix geometric mean error in HOOMD forcefield by @marjanAlbouye in #727
Maintenance
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #697, #702, #704, #705, #707. #708, #712, #713, #715
- Add CodeQL workflow for GitHub code scanning by @lgtm-com in #699
- Turn off fail-fast & update readme by @daico007 in #703
- Add testing for py3.10 and 3.11 by @daico007 in #728
New Contributors
- @lgtm-com made their first contribution in #699
- @chrisiacovella made their first contribution in #710
- @marjanAlbouye made their first contribution in #727
Full Changelog: 0.9.1...0.10.0