You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
launch() is currently a method of gmx.core.MDSystem and returns a gmxapi::Session.
MDSystem objects are obtained from gmx.core.from_tpr(). They also provide add_potential().
gmxapi::Session objects are exposed as gmx.core.MDSession and provide run() and close() methods.
The simplest demonstration of the need for more abstraction is to represent a session with no work to perform, such as an unallocated MPI rank when the size of the trajectory ensemble is smaller than the MPI context.
The text was updated successfully, but these errors were encountered:
launch() is currently a method of gmx.core.MDSystem and returns a gmxapi::Session.
MDSystem objects are obtained from gmx.core.from_tpr(). They also provide add_potential().
gmxapi::Session objects are exposed as gmx.core.MDSession and provide run() and close() methods.
The simplest demonstration of the need for more abstraction is to represent a session with no work to perform, such as an unallocated MPI rank when the size of the trajectory ensemble is smaller than the MPI context.
The text was updated successfully, but these errors were encountered: