#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2019, by the GROMACS development team, led by
+# Copyright (c) 2019,2020, by the GROMACS development team, led by
# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
# and including many others, as listed in the AUTHORS file in the
# top-level source directory and at http://www.gromacs.org.
ensemble_rank,
self.workdir
))
- # TODO: We have not exposed the ability to pass any run time parameters to mdrun.
- work = workflow.from_tpr(tpr_filenames)
+ # TODO: Normalize the way we pass run time parameters to mdrun.
+ # See also #3573
+ kwargs = getattr(resource_manager, 'mdrun_kwargs', {})
+ for key, value in kwargs.items():
+ logger.debug('Adding mdrun run time argument: {}'.format(key + '=' + str(value)))
+ work = workflow.from_tpr(tpr_filenames, **kwargs)
self.workspec = work.workspec
context = LegacyContext(work=self.workspec, workdir_list=workdir_list, communicator=ensemble_comm)
self.simulation_module_context = context