A typo in a hard-coded filename could prevent gmxapi.simulation.mdrun
from automatically recovering from checkpoint when the low-level API is
used to specify working directories.
#
# This file is part of the GROMACS molecular simulation package.
#
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2019,2020, by the GROMACS development team, led by
+# Copyright (c) 2019,2020,2021, 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.
# 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.
# It is unspecified by the API, but at least through gmxapi 0.1,
# all simulations are initialized with a checkpoint file named state.cpt
# (see src/api/cpp/context.cpp)
# It is unspecified by the API, but at least through gmxapi 0.1,
# all simulations are initialized with a checkpoint file named state.cpt
# (see src/api/cpp/context.cpp)
- checkpoint_file = os.path.join(self.workdir, 'state.cpp')
+ checkpoint_file = os.path.join(self.workdir, 'state.cpt')
expected_working_files.append(checkpoint_file)
for file in expected_working_files:
expected_working_files.append(checkpoint_file)
for file in expected_working_files: