Skip to content

Foyer 0.5.2

Compare
Choose a tag to compare
@mattwthompson mattwthompson released this 22 Feb 15:49

Features

  • Similar to previous checks on angle and dihedral parameters (#155), sanity checks can now (optionally) be done on the existence of bond parameters. (#199)
  • An error is now thrown when trying to atom-type using a force field that has no atom types defined (i.e. an empty force field). (#194)

Maintenance

  • mBuild is now an optional ("dev") dependency. The core features of Foyer do not rely on mbuild, but some tests do. Atom-typing mBuild compounds to Forcefield.apply() is unchanged. (#207)
  • The .gitignore file has been updated for compatability with VSCode. (#197)

Documentation

  • A link to our preprint was added to the README. (#202)