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markovmodel / adaptivemd

A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
GNU Lesser General Public License v2.1
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Modeller Arguments are not passed #17

Closed thempel closed 7 years ago

thempel commented 7 years ago

If I'm not somehow missing something, the arguments that can be given to the PyEMMAAnalysis class (.args) are simply stored, but not passed. Even though I kind of like it (no more error messages...), this should somehow work. Best would be to make it congruent with the arguments passed to OpenMMEngine.

jhprinz commented 7 years ago

Actually, yes. The args argument is not used at all. I will change this to work like this

task = modeller.task_msm_model(list(project.trajectories), tica_dims = 3, msm_lagtime = 50, ...)
thempel commented 7 years ago

Great, thanks!

thempel commented 7 years ago

Fixed by #21