def cli_bindir() -> pathlib.Path:
"""Report the installed GROMACS binary directory."""
path = _config().get('gmx_bindir', None)
if path is not None:
path = pathlib.Path(os.path.abspath(path))
if path.is_dir():
return path
raise exceptions.FeatureNotAvailableError('GROMACS installation unavailable.')
def cli_executable() -> pathlib.Path:
"""Report the installed GROMACS command line executable."""
path = _config().get('gmx_executable', None)
if path is not None:
path = pathlib.Path(os.path.abspath(path))
if path.is_file():
return path
raise exceptions.FeatureNotAvailableError('GROMACS installation unavailable.')
def scoped_communicator(original_comm, requested_size: int = None):
from gmxapi.simulation.context import _acquire_communicator, _get_ensemble_communicator
if requested_size is None:
communicator = _acquire_communicator(communicator=original_comm)
else:
if original_comm is None or not hasattr(original_comm, 'Get_size'):
raise exceptions.UsageError('A valid communicator must be provided when requesting a specific size.')
original_comm_size = original_comm.Get_size()
if original_comm_size < requested_size:
raise exceptions.FeatureNotAvailableError(
'Cannot produce a subcommunicator of size {} from a communicator of size {}.'.format(
requested_size,
original_comm_size
))
assert original_comm_size >= requested_size
communicator = _get_ensemble_communicator(original_comm, requested_size)
try:
yield communicator
finally:
communicator.Free()