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2.0.0-alpha.5

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@jag1g13 jag1g13 released this 23 Sep 20:54
· 148 commits to dev since this release
v2.0.0-alpha.5
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jag1g13 James Graham
GPG key ID: 4F17A191DD3F04BA
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PyCGTOOL 2.0.0-alpha.5 Release Notes

This is the first public alpha release for PyCGTOOL 2.0.0, incorporating a large number of changes across the entire codebase.

Changes

  • Support for virtual sites for the Martini v3 model
  • Improved calculation of circular variances for dihedral angles
  • Generalised functional forms code for easier addition of more options
  • Moved advanced options to the CLI
  • Improved GROMACS topology file parsing
  • Replaced core trajectory handling with MDTraj
  • Support many more formats for input / output files
  • Significant performance improvements across representative test cases
  • Extensive code reduction and cleaning
  • Moved continuous integration to GitHub Actions
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