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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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Merge small changes #60

Closed jro1234 closed 5 years ago

jro1234 commented 5 years ago

@thempel @franknoe I made a few changes, the most important ones are 1) use PyEMMA's default number of clusters based on the MD data if none is specified, 2) support using Python3 with projects originated in Python2. The Python2 functionality will be phased out soon, I just need it to support projects I have ongoing.

thempel commented 5 years ago

Thanks for playing this back. If I'm not mistaken, we gave you merge rights after we talked about the project last time. So I believe you can merge this into the markovmodel:master branch. Can you confirm?