[gmx-developers] gmxapi 0.2 Python package

Eric Irrgang ericirrgang at gmail.com
Thu Jan 28 21:04:04 CET 2021

The Python package for gmxapi 0.2 (for GROMACS 2021) is now available on PyPI.

With GROMACS 2021 installed (with shared library support (default)), you should be able to just `pip install --upgrade gmxapi`.

Note: Either source your GMXRC first or specify the directory containing gromacs-toolchain.cmake (e.g. `GMXTOOLCHAINDIR=$HOME/gromacs-tmpi/share/cmake/gromacs pip install --upgrade gmxapi`)

See https://manual.gromacs.org/current/gmxapi/userguide/install.html for more detail.


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