0.18.0
What's Changed
Features
- Add packmol_args parameter to packing fucntions. Allows user to give additional commands to PACKMOL. by @chrisjonesBSU in #787
- Add cap hydrogens to head and tail compounds in the polymer builder by @chrisjonesBSU in #1196
Bugfixes
Maintenance
- Fix failing tests with latest version of packmol by @CalCraven in #1189
- Add warnings for deprecated file formats (protobuf, hoomdxml, Hoomd-Blue and LAMMPS simulation writers) by @chrisjonesBSU in #1188
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1193
- Fix deprecation warnig in
packing.py
and replace.format()
with f-strings where possible. by @chrisjonesBSU in #1192
Full Changelog: 0.17.1...0.18.0