From 9d49ec8b44bd8ea3ca9497916538bb53b6174382 Mon Sep 17 00:00:00 2001 From: "M. Eric Irrgang" Date: Fri, 29 Oct 2021 16:54:06 +0300 Subject: [PATCH] Fix typo. 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. --- python_packaging/src/gmxapi/simulation/mdrun.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python_packaging/src/gmxapi/simulation/mdrun.py b/python_packaging/src/gmxapi/simulation/mdrun.py index ed4d1229d6..dae0c1effe 100644 --- a/python_packaging/src/gmxapi/simulation/mdrun.py +++ b/python_packaging/src/gmxapi/simulation/mdrun.py @@ -1,7 +1,7 @@ # # 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. @@ -216,7 +216,7 @@ class LegacyImplementationSubscription(object): # 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: -- 2.22.0