update to MDAnalysis >= 0.17.0 (?)

[orbeckst]

I came across your project via the MDAnalysis mailing list where someone recommended it. I am one of the MDAnalysis core developers. I noticed that your tutorial (dated July 2, 2017) says

Currently, a dependency (MDAnalysis) does not completely support Python3, therefore PyContact also only supports Python2.7. However, as soon as MDAnalysis will support Python3, PyContact will as well!

I just wanted to let you know that since release 0.17.0 (released in January 2018), MDAnalysis fully supports Python 3 and both pip and conda packages are available.

Your setup.py

pycontact/setup.py

Line 42 in 4d274d5

install_requires = ['numpy','matplotlib','mdanalysis<0.16','cython'],

also restricts MDAnalysis to < 0.16 – if there are any specific issues that you have when depending on MDAnalysis and that might lead you to pinning to an old release then please let us know. We don't like breaking our API and creating pain for downstream projects and when we break the API then we think we have a very good reason – but we can also be wrong and it is incredibly useful to hear from users/downstream projects. The developer mailing list (and the issue tracker) are both good venues to voice your feedback and suggestions.

[maxscheurer]

Thanks for notifying me about MDAnalysis 0.17.0! I followed the development of the Python 3
for dcd file reading on github. Since I am currently working on another project, I did not have time
to check PyContact with Python 3 and mda 0.17.0 yet. I hope that I can get to it in the following weeks.

Regarding the restriction to MDAnalysis < 0.16: I think there was a bug in the definition of segnames
in an early version of 0.16, which should now be fixed.

I hope we will have a PyContact version soon that makes use the newest MDAnalysis version....

Thanks a lot for your help and your suggestions!

[maxscheurer]

Started with some changes in this commit.

[maxscheurer]

PyContact now requires MDAnalysis >= 0.20.0.