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theavey / ParaTemp

A package for molecular dynamics analysis and parallel tempering in GROMACS
Apache License 2.0
11 stars 6 forks source link

GromacsWrapper ≥ 0.7 supports Python 3.4+ #35

Closed orbeckst closed 5 years ago

orbeckst commented 5 years ago

I am glad you find MDAnalysis and GromacsWrapper useful. I just wanted to point out that with the recent GW 0.7.0 release, Python 3 is also supported; https://github.com/theavey/ParaTemp/blob/55001794e8d0abe97a34df92d3c7d8de983b2e6c/paratemp/__init__.py#L40

(If something is not working as expected, please raise an issue https://github.com/Becksteinlab/GromacsWrapper/issues – thanks!)

theavey commented 5 years ago

That’s great to hear! I’ll update shortly.

Thank you very much

orbeckst commented 5 years ago

👍

orbeckst commented 5 years ago

@theavey sorry to ask in a comment here but do you happen to have a paper/citation for ParaTemp – we are currently looking for projects that use GW https://github.com/Becksteinlab/GromacsWrapper/issues/163 ? Thanks!

theavey commented 5 years ago

No worries. I have not published it by itself yet. We submitted a paper about a week ago that mentions it, and I have plans to write up an individual paper for ParaTemp once I can clean it up some more.