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Becksteinlab / conda-gromacs-4.6.7

Conda package of gromacs 4.6.7 intended for testing purposes.
MIT License
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make package Python version agnostic #3

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/372067894#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-4.6.7/blob/b270eb3fa07645c9b8971f9ccb64e1091cce970b/gromacs/post-link.sh#L18

I also get

conda install -c becksteinlab gromacs-4.6.7 gromacs-5.1.2 gromacs-2016
Fetching package metadata .................
Solving package specifications: .

UnsatisfiableError: The following specifications were found to be in conflict:
  - gromacs-4.6.7 -> python 3.5*
  - python 3.6*
Use "conda info <package>" to see the dependencies for each package.

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-2016/issues/4 and https://github.com/Becksteinlab/conda-gromacs-5.1.2/issues/9