2 # Entry point script for Docker containers.
3 # See README.md and the gmxapi/ci-<option> Docker images.
7 # TODO: (#2756) Centrally manage dependencies on the GROMACS installation.
8 # The gmxapi package, virtualenv, or test infrastructure should have an
9 # internal mechanism for tracking the correct GROMACS installation.
10 source /usr/local/gromacs/bin/GMXRC
12 mpiexec -n 2 `which python` -m mpi4py -m pytest $HOME/gmxapi/test
13 mpiexec -n 2 `which python` -m mpi4py -m pytest $HOME/sample_restraint/tests