python_packaging/test/test_fr22.py

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  34
  35 """Test gmxapi functionality described in roadmap.rst."""
  36
  37 import pytest
  38
  39 import gmxapi as gmx
  40 from gmxapi.version import has_feature
  41
  42 from pytesthelpers import withmpi_only
  43
  44 @withmpi_only
  45 @pytest.mark.skipif(not has_feature('fr22'),
  46                    reason="Feature level not met.")
  47 def test_fr22():
  48     """FR22: MPI-based ensemble management from Python
  49
  50     gmx.context can own an MPI communicator and run ensembles of simulations.
  51     """
  52     from mpi4py import MPI
  53     comm_world = MPI.COMM_WORLD
  54
  55     group2 = comm_world.Get_group().Incl([0,1])
  56     ensemble_comm = comm_world.Create_group(group2)
  57
  58     md = gmx.mdrun([tpr_filename for _ in range(2)])
  59
  60     with gmx.get_context(md, communicator=ensemble_comm) as session:
  61         session.run()
  62
  63     ensemble_comm.Free()