Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

Home Page:https://gromacswrapper.readthedocs.org

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From dev to dev-py3

frchalaoux opened this issue · comments

patchs.zip
Hi All,

I tested Py3 and dev version with gromacs 5.1.2 and Anaconda 3 but without success . So I decided to elucidate some of the errors of the dev (0.7.0) version with gromacs 5.1.2 and Anaconda 3. The result is attached to these 2 patchs. If you give the rights to push it directly in a repository I will do it. Let me know.

Hi @frchalaoux , python 3 patches are very welcome as the next goal is Py3 #44 – please submit a pull request and we start with reviewing the PR and once everything is good, we merge.

I am closing this issue and we continue the discussion at #44 .