Why pycontact does not support newer version of MDAnalysis?

maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories

https://pycontact.github.io/

GNU General Public License v3.0

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Why pycontact does not support newer version of MDAnalysis? #65

Closed roshan2004 closed 5 years ago

roshan2004 commented 5 years ago

I tried to use pycontact to study the interaction of interest. The simulation files were produced using gromacs 2018.1, and it seems that MDAnalysis 0.15.0 which pycontact explicitly uses does not support the tpr produced from the newer versions of gromacs. Can't the pycontact be updated so that it uses the newer version of MDAnalysis? Thanks

maxscheurer commented 5 years ago

The most recent develop version of PyContact supports the newer MDAnalysis versions. It is just the one deposited on pip that is outdated.

Download the repo and run

python setup.py build_ext -i
python setup.py install

inside the downloaded directory.