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Foyer 0.9.3

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@daico007 daico007 released this 13 Aug 21:48

Features

  • Add combining rule to TRAPPE-UA XML (#452)
  • Integrate ele to the atomtyping step (#428)
  • Update SMARTS string for opls_154 (#450)

Bug Fix

  • Collapsing combining_rule of forcefield when loading multiple forcefield files (#442)

Maintenance

  • Fix typo in pre-commit yml (#439)
  • Add Foyer graphic to README.md (#443)
  • Update Foyer documentation (#415)
  • Pre-commit autoupdate (#444, #445, #449)
  • Migrate azure pipeline environment creation use mamba (#447)
  • Update docker building routine (#451)