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@jag1g13 jag1g13 released this 10 May 20:03
· 62 commits to dev since this release
v2.0.0-beta.1
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jag1g13 James Graham
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PyCGTOOL 2.0.0-beta.1 Release Notes

This is the first beta 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 and cleaned CLI arguments
  • 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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