Add engine settings for GPU selection and pinning

OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy

https://openfe-gromacs.readthedocs.io/en/latest/

MIT License

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Add engine settings for GPU selection and pinning #29

Closed IAlibay closed 1 month ago

IAlibay commented 1 month ago

There are various runtime flags to mdrun that are quite useful. I would concentrate on adding the GPU assignment flags and maybe some of the CPU pinning ones.

hannahbaumann commented 1 month ago

Related to #23 : Write GromacsEngineSettings class