Improve gmx_MMPBSA_test

Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

GNU General Public License v3.0

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Closed Valdes-Tresanco-MS closed 2 years ago

Valdes-Tresanco-MS commented 3 years ago

[x] Add a flag to overwrite or not the folder where the repository with the examples was cloned. It would be something like gmx_MMPBSA_test [-nr / -noreuse] (Default = True) -nr will store a 'store_false' action
[ ] Add a flag to delete the test folder once finished
[x] Add the use of MPI for the examples if possible

Valdes-Tresanco-MS commented 2 years ago

Fixed via f25a591, 9cf3dcd