Bug in Python3 - Capture Output File

Becksteinlab / GromacsWrapper

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

https://gromacswrapper.readthedocs.org

GNU General Public License v3.0

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Bug in Python3 - Capture Output File #181

Closed rochoa85 closed 4 years ago

rochoa85 commented 4 years ago

Hi all

After using the package with python3.5, and activating the 'capture_output' variable to store the output in a file, I got an error about the use of the function 'file', which is not implemented in python3. To locally correct the error I had to modify the file:

~/.local/lib/python3.5/site-packages/gromacs/core.py

And change the only call to the 'file' function by the 'open' function. It is an easy bug to correct for future compatible versions with python3

Regards

orbeckst commented 4 years ago

@rochoa85 thanks for the report. If you want to submit a PR, I'll be happy to review and merge it.

orbeckst commented 4 years ago

P.S.: Sorry for the long time in replying... lot's of other things to do and GromacsWrapper is not a high priority project at the moment but I still consider it maintained.