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mBuild 0.10.0
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@rmatsum836 rmatsum836 released this 08 Oct 19:35
0.10.0
62df744
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Breaking Change

  • Officially drop Python 2.7 (#573)

Features

  • Load mBuild compounds from existing ParmEd and MDTraj objects (#561)
  • Convert mBuild compound to and from JSON format (#581)
  • Include testing of notebooks in CI (#590)
  • Add NGLView tooltip (#600)
  • Initialize mBuild Compounds from SMILES strings (#598)
  • Write out parameterized structures to a CHARMM .par file (#508)
  • Add method to convert to and from Pybel (#555)
  • Add POSCAR file writer in an effort to incorporate VASP into mBuild (#468)

Bug Fixes

  • Remove unnecessary Pybel import statement in mb.load (#604)
  • Change how proxy compounds are named so that MOL2 files are in the correct format (#605)
  • Rename atom names in silica interface example to be compatible with recent mBuild release (#594)
  • Improve error handling for Box class (#576)
  • Add a with open block to manage file open (#585)
  • Add _clone() function to the Proxy class to properly clone an instance of Proxy (#592)

Miscellaneous

  • Add compound_pb2.py file generated from protoc compiler to gitignore (#602)
  • Improve documentation of various mBuild classes and functions (#577, #578, #579, #580)
  • Add additional testing for foyer_kwargs (#428)
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