Closed Dan-Burns closed 2 years ago
changing line 216 in parallel.py to
self._indices = [list(atomgroups.indices)]
made it run but lots of errors followed.
raise ApplicationError(proc.returncode, MDAnalysis.exceptions.ApplicationError: [Errno 2] HOLE failure (/work/LAS/potoyan-lab/Dan/SOFTWARE/hole2/exe/hole). Check output hole.out
Probably going to be faster running it without parallel implementation in the short term.
We haven't updated PMDA to work with MDA 2.0 yet #148 so that's probably creating problems.
Trying to parallelize the Hole Analysis calculation assuming that I can have n slices of the trajectory being processed simultaneously with a function like
Using this as the function inside of:
NewAnalysis(ParallelAnalysisBase)
and calling it with:
test = HoleParallel(u.select_atoms('all'),None).run()
I get the following error:
Currently version of MDAnalysis: 2.2