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GMSO 0.5.0

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@daico007 daico007 released this 20 Apr 17:11

Features

  • Addition of a Mixin class to add tagged data to Potential class (#501)
  • Add PeriodicImproperPotential class (#515)
  • Enhanced __repr__ and __str__ methods to core classes (#517)
  • Addition of scaling factors to the Topology class (#516)
  • Add overrides section when converting a foyer XML (#525)
  • Access Potentials and parameters from GMSO ForceField with wildcard support (#519)

Bug Fixes

  • Fix error in mbuild conversion when compound.name is empty (#504)
  • Fix bug with MetadataMixin.add_tag when overwrite=False (#518)

Maintenance

  • Remove autodoc warning (#502)
  • Fix typo in PeriodicTorsionPotential (#514)
  • Change element’s __repr__ to report mass in amu (#512)
  • Use potential_expression as hash for AtomType (#528)