[gmx-developers] gmxapi 0.2 Python package

[Eric Irrgang]

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.

Best,
Eric