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peleffy 1.0.0 - Full compatibility for OPLS2005 and OpenFF dihedrals and rotamer library improvements
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@martimunicoy martimunicoy released this 03 Nov 08:47
· 439 commits to master since this release
1.0.0
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This major release renames the package to peleffy as it now supports both OpenFF and OPLS2005 force fields. Therefore, this release extends the compatibility of peleffy to fully handle OPLS2005 parameters. Some unsupported OpenFF dihedrals now can be handled. Besides, it includes a functionality to generate rotamer libraries with core constraints to allow the user to force an atom to be in the core.

New features

  • PR #56: Dynamic output path handler.
  • PR #62: New functionality to generate rotamer libraries forcing an atom to be in the core.
  • PR #63: Enhancements to the core constraints to allow the selection of multiple core atoms.
  • PR #66: Full compatibility with OpenFF dihedrals.
  • PR #69: Full compatibility with OPLS2005 force field.
  • PR #85: Package is renamed to peleffy.

Bugfixes

  • PR #74: Corrects wrong assignment of PDB atom names when using the OPLS2005 force field.
  • PR #79: Corrects error with missing modules in the Conda installation.
  • PR #82: Corrects a bug that caused some important propers obtained with OPLS2005 to be missing.
  • PR #84: Corrects a bug that caused unparameterized Molecules to be undetected.

Tests added

  • PR #56: Adds tests to validate the new output path handler.
  • PR #62: Adds tests to validate the new rotamer library with core constraints.
  • PR #63: More tests are added to validate the new rotamer library with core constraints.
  • PR #66: Adds tests to validate the handling of non standard dihedrals.
  • PR #69: Adds tests to validate the integration of OPLS2005 force field.
  • PR #70: Adds tests to validate main CLI.
  • PR #84: Adds tests to validate the Impact class.
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