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Foyer 0.8.1

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@umesh-timalsina umesh-timalsina released this 06 May 19:40

Features

  • Add SMARTS definition for esters in oplsaa.xml (#346)
  • Add SMARTS definition for lithium ion in oplsaa.xml (#383)
  • Add lj14scale and coulomb14scale to Forcefield (#398)
  • Add SMARTS definition for chloride ion in oplsaa.xml (#403)
  • Add SMARTS definition for acetate ion in oplsaa.xml (#404)

Maintenance

  • Refactor the creation of a structure from a residue (#373)
  • Default to environment.yml files for environment creation (#400)
  • Include pytest.ini for sane pytest defaults (#400)
  • Make environment.yml files more consistent among the mosdef-hub organization (#410)
  • Fix regression in Dockerfile and automated image building (#412)
  • Add link and blurb about the TRUE paper and methodology (#413)
  • Pin networkx dependency to >=2.5 (#416)
  • Add Units tab to our documentation at foyer.mosdef.org (#402)