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0.1.0rc1

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@timbernat timbernat released this 18 Dec 01:54
· 49 commits to main since this release
v0.1.0rc1
84a530d
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Release candidate in-transition from beta to official release

What's changed

  • Added new molfiles subpackage for handling molecule file writing
  • Consolidated dynamic imports and dependency checking into genutils.importutils subpackage
  • Added dependency check for non-pip installable dependencies (namely OpenFF stack, mBuild, OpenBabel, and OpenEye)
  • Added generic tree-like data structure interface, used to reimplement file and directory trees
  • Deprecated unintuitive "DOP" keyword in polymer builder in favor of explicit number of monomers
  • Added Validation, end group auto-generation, and several convencience methods to MonomerGroup
  • Added robust copolymer sequence checking and fitting ("PROCRUSTEAN sequence alignment"), including support for fractional base sequence repeats
  • Updated OpenFF NAGL models
  • Simplified OpenFF partial charge method and toolkit registration
  • Increased test coverage throughout (particularly for new features)
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