OSERROR: File exists: './0/ligand_trajs'

[danielSoler93]

I get an OSError when I run MSM analysis for second time over the same folder. We may want to handle this exceptions for the program not to crash. If you disagree, close the issue.

Error:

Traceback (most recent call last):
File "PelePlop/msm/analysis.py", line 59, in
analyse_results("/scratch/jobs/dsoler/STR_Pele/output_adaptive_long", "STR")
File "PelePlop/msm/analysis.py", line 15, in analyse_results
extractCoords.main(lig_resname=ligand_resname, non_Repeat=True, atom_Ids=atom_ids)
File "/sNow/easybuild/centos/7.4.1708/Skylake/software/Python/2.7.10-foss-2015a/lib/python2.7/site-packages/AdaptivePELE-1.4-py2.7-linux-x86_64.egg/AdaptivePELE/freeEnergies/extractCoords.py", line 291, in main
os.makedirs(os.path.join(pathFolder, constants.ligandTrajectoryFolder))
File "/sNow/easybuild/centos/7.4.1708/Skylake/software/Python/2.7.10-foss-2015a/lib/python2.7/os.py", line 157, in makedirs
mkdir(name, mode)
OSError: [Errno 17] File exists: './0/ligand_trajs'

[cescgina]

I agree, I should check if the folder exists before trying to create it, I will add that. However it seems that you are running the extract coordinates unnecessarily, unless you are changing the coordinates for the clustering, we should take a look at that.