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0.18.0

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@CalCraven CalCraven released this 22 Aug 23:22
· 3 commits to main since this release

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

  • reset_labels kwarg to force_overlap, new method reset_labels by @jaclark5 in #1195

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