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Session abstraction in Python module #41

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eirrgang opened this issue Apr 29, 2018 · 0 comments
Open

Session abstraction in Python module #41

eirrgang opened this issue Apr 29, 2018 · 0 comments

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@eirrgang
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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.

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