/*
* 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.
// Export system container class
py::class_<System, std::shared_ptr<System>> system(m, "MDSystem");
- system.def("launch",
- [](System* system, std::shared_ptr<PyContext> context) {
- auto newSession = system->launch(context->get());
- return newSession;
- },
- "Launch the configured workflow in the provided context.");
+ system.def(
+ "launch",
+ [](System* system, std::shared_ptr<PyContext> context) {
+ auto work = gmxapi::getWork(*system->get());
+ auto newSession = context->launch(*work);
+ return newSession;
+ },
+ "Launch the configured workflow in the provided context.");
// Module-level function
m.def("from_tpr",