mBuild 0.16.0
Features
- Add smiles string conversion using pybel backend by @daico007 in #1056
- Trim coordinate_transform.py, new features for spin method by @daico007 in #1054
- Updates to energy minimization routines by @chrisiacovella in #1061, #1076, #1078.
- Produce n=2 when ports are not capped by @jaclark5 in #1069
- Add more notes about unit conversions to the hoomd functions by @chrisjonesBSU in #1062
- Reorder bond, angle, and dihedral in write_lammpsdata by @jaclark5 in #1071
- Lammps molecule number by @jaclark5 in #1073
- Lammps lj unit charges by @jaclark5 in #1086
- Clearer error message for fill_region by @RainierBarrett in #1088
Bugfixes
- Fix bug related to
get_boundingbox()
by @daico007 in #1059 - Patches for element reading in lattice builder by @CalCraven in #1066
Maintenance
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1053, #1058, #1063, #1074 #1075, #1079, #1083, #1089
- Turn off fail-fast by @daico007 in #1067
- drop py3.7 from testing by @daico007 in #1055
- Migrate GOMC and CHARMM writer by @daico007 in #1064
New Contributors
- @jaclark5 made their first contribution in #1069
- @RainierBarrett made their first contribution in #1088
Full Changelog: 0.15.1...0.16.0