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Becksteinlab / conda-gromacs-5.1.2

Conda package of gromacs 5.1.2 intended for testing purposes.
MIT License
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make package Python version agnostic #9

Open orbeckst opened 6 years ago

orbeckst commented 6 years ago

Using the gromacs package in a Python 3 anaconda environment fails. See for example https://travis-ci.org/Becksteinlab/GromacsWrapper/jobs/372067896#L841 Apparently get_gmx is not installed or not available 

/home/travis/.travis/job_stages: line 57: /home/travis/get_gmx: No such file or directory

(Perhaps it is installed but not executable??)

In any case, the post-link.sh script has py27 hard coded in a path and that seems wrong: https://github.com/Becksteinlab/conda-gromacs-5.1.2/blob/82eb92d7635d617d77250f105b7e030384efb584/gromacs/post-link.sh#L18

Furthermore, storing all version information in ~/.gromacs_version will overwrite values for different environments.

orbeckst commented 6 years ago

See also https://github.com/Becksteinlab/conda-gromacs-4.6.7/issues/3 and https://github.com/Becksteinlab/conda-gromacs-2016/issues/4