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@fgrunewald fgrunewald released this 10 Oct 09:31
· 119 commits to master since this release
v1.6.0
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Learn about vigilant mode.

Library Updates:

  • Switch to default OPLS atomtype names #317; OPLS itps can now be used with regular gromacs interaction table

Improvements

  • Take box from starting coordinate if supplied or give warning or error #321
  • Give a warning if meta-molecule coordinates exceed box #310
  • -name flag becomes optional when generating coordinates (default is polymer) #312
  • -o flag becomes optional when generating coordinates (default is coords.gro)
  • Raise warning when no sequence is given in gen_seq #312

Dependency Updates

  • Fix issue 305 when gen_params fails due to sequence resids not starting at 1 #306
  • Update CI; Codevoerage is now reported by GHA function #314
  • Add scipy 1.11 patch #333
  • Replace deprecated pkg_resources by importlib #347
  • Change all paths in tests to proper Path objects #347

New Features

  • Implement reading of the #error directive #337
  • Allow generation of double-stranded DNA itp files. #313

Other Changes

  • Only parse files with known extensions in the force-field directory #253
  • Ignore tests with coverage by @fgrunewald in #316

Contributors

fgrunewald
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