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default charging, bondtypes and mdtraj compatibility

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@hannahbrucemacdonald hannahbrucemacdonald released this 12 Feb 18:07
· 51 commits to master since this release

This release:

  • update as mdtraj.topology.from_dataframe now returns four values
  • using OEAM1BCCELF10Charges as default, with OEAM1BCCCharges fallback
  • using bondtype instead of antechamber to avoid antechamber valency complaints