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35 """Test gmxapi functionality described in roadmap.rst."""
40 from gmxapi
.version
import has_feature
42 from pytesthelpers
import withmpi_only
45 @pytest.mark
.skipif(not has_feature('fr22'),
46 reason
="Feature level not met.")
48 """FR22: MPI-based ensemble management from Python
50 gmx.context can own an MPI communicator and run ensembles of simulations.
52 from mpi4py
import MPI
53 comm_world
= MPI
.COMM_WORLD
55 group2
= comm_world
.Get_group().Incl([0,1])
56 ensemble_comm
= comm_world
.Create_group(group2
)
58 md
= gmx
.mdrun([tpr_filename
for _
in range(2)])
60 with gmx
.get_context(md
, communicator
=ensemble_comm
) as session
: