// required to maintain and to pass to the API.
py::class_<::gmxapi::Session, std::shared_ptr<::gmxapi::Session>> session(m, "MDSession");
session.def("run", &::gmxapi::Session::run, "Run the simulation workflow");
- session.def("close", &::gmxapi::Session::close,
+ session.def("close",
+ &::gmxapi::Session::close,
"Shut down the execution environment and close the session.");
// 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 work = gmxapi::getWork(*system->get());
- auto newSession = context->launch(*work);
- 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", &gmxpy::from_tpr,
+ m.def("from_tpr",
+ &gmxpy::from_tpr,
"Return a system container initialized from the given input record.");
}