Latest propka no compatible with MDA < 1.0: AttributeError: 'PropkaTraj' object has no attribute 'times'

[WillPPK]

I have recieved an error message when I run pkatraj.run(verbose=True, start=300, stop=500, step=20).

I have checked the trajectory and they are all fine. Not too sure what's going on..

AttributeError Traceback (most recent call last)
in
----> 1 pkatraj.run(verbose=True, start=300, stop=500, step=20)

~/.local/lib/python3.7/site-packages/MDAnalysis/analysis/base.py in run(self, start, stop, step, verbose)
198 self._pm.echo(self._frame_index)
199 logger.info("Finishing up")
--> 200 self._conclude()
201 return self
202

~/anaconda3/lib/python3.7/site-packages/propkatraj/propkatraj.py in _conclude(self)
226 logging.warning(wmsg)
227
--> 228 self.pkas = pd.DataFrame(self._pkas, index=pd.Float64Index(self.times,
229 name='time'), columns=self._columns)

Thank you so much for your help in advance.

Best wishes

Will

[IAlibay]

@WillPPK could you confirm what eversion of MDAnalysis and propka you are running?

Also additional things like python version could be useful here. (edit; nevermind it's in the trace)

[WillPPK]

@IAlibay MDAnalysis - 0.20.1
propka - 3.1.0

Thank you so much

Will

[IAlibay]

I suspect the issue is that we are accessing AnalysisBase attributes that only exist in MDAnalysis 1.0+

@WillPPK could you try again using an install that uses MDAnalysis 1.0 instead?

[WillPPK]

Yes - that works now. Thank you so much.

[IAlibay]

Fix here should be just to pin the MDAnalysis version to >1.0,<2.0 in setup.py (for a python 2.7-inclusive release, otherwise we can drop <2.0). I'll open up a PR.

Maybe combined with an appropriate fix for jensengroup/propka#98 and #31 we could push this as a minor bugfix update? Thoughts @orbeckst ?

[orbeckst]

I'm happy with a patch release – "release early and often". Thank you for keeping an eye on things!!

[IAlibay]

Fixed via #34