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choderalab / openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
http://openmmtools.readthedocs.io
MIT License
236 stars 76 forks source link

Add AMD HIP support #728

Open mikemhenry opened 2 months ago

mikemhenry commented 2 months ago

See https://github.com/OpenFreeEnergy/openfe/issues/826

mikemhenry commented 2 months ago

thoughts @jchodera @ijpulidos ? I feel like we should let users use the HIP platform if they want (instead of the OpenCL one). For openfe, we need to validate things but given the general utility of this package, we should support every platform that openmm supports upstream.