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gmxapi 0.0.6
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@eirrgang eirrgang released this 24 Jul 10:41
· 19315 commits to master since this release
v0.0.6
6232476

Updated gmx Python package for gmxapi 0.0.6

Interface and feature updates

  • Updates to gmx.version module
  • Automatically set and restore from MD simulation checkpoints in the session working directory.
  • Allow control of whether simulation output is appended or truncated (PR #126).
  • Allow plugins to issue a stop signal to MD simulations (reference #62 for gromacs-gmxapi and sample_restraint repos).
  • Changes to gmx.exceptions
  • Allow full CMake-driven install
  • Updated example notebooks in sample_restraint repository.

Internal

  • Improved CI testing
  • #64 Unique work spec identification.

Bug fixes

  • #66 Docker does not access current gmxpy version.
  • #123 Race condition in session closing.

Also reference DOI 10.1093/bioinformatics/bty484

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