[Wien] Berrypi Error

[Rubel, Oleg]

I reproduced the error on my end with Python 3.10. The GitHub version is updated to fix the error as Sharbano suggested and tested. To update your version please run those commands irrespective of the WIEN2k version:

cd $WIENROOT/SRC_BerryPI/BerryPI
git pull

This will update BerryPI to the most current version (including updates to the Chern number and hybrid Wannier charge center calculations for topological materials).

Thank you again, Sharbano!

Oleg

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> Rubel, Oleg
> Sent: Friday, November 17, 2023 12:24 PM
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Berrypi Error
> 
> Caution: External email.
> 
> 
> Dear Sharbano,
> 
> Many thanks for sharing the fix. I will take a closer look in the next couple of
> days.
> 
> Best regards
> Oleg
> 
> > -----Original Message-----
> > From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> > shahrbano rahimi
> > Sent: Friday, November 17, 2023 11:17 AM
> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> > Subject: [Wien] Berrypi Error
> >
> >       Caution: External email.
> >
> >
> > Dear Prof. Peter Blaha and Prof. Oleg Rubel,
> >
> >
> > hope this email finds you in good health and spirits. I am reaching
> > out to respectfully report a technical challenge we recently
> > encountered in our Wien2k calculations using BerrypI, and to share the
> > solution we found in hopes that it might be helpful.
> >
> > Our team has been utilizing Wien2k version 23.2, along with Python
> > version
> > 3.10.9 and Numpy version 1.23.5. Initially, the electronic part of the
> > calculations proceeded without any issues. However, we stumbled upon a
> > snag in the ionic part, which resulted in the following error message:
> >
> > “Traceback (most recent call last): File
> > "/opt/codes/wien2k/v23.2/berrypi",
> > line 1081, in <module> theCalc =
> > postProcBerryPhase(configFile,phasesRaw,spCalc) File
> > "/opt/codes/wien2k/v23.2/berrypi", line 72, in postProcBerryPhase
> > mainCalculation = b_PyCalc.MainCalculationContainer( File
> > "/opt/codes/wien2k/v23.2/SRC_BerryPI/BerryPI/calculations.py", line
> > 338, in init ionP = self.determineIonPolarization(wrpFn,args) File
> > "/opt/codes/wien2k/v23.2/SRC_BerryPI/BerryPI/calculations.py", line
> > 621, in determineIonPolarization if isinstance(iValence, collections.Iterable):
> > AttributeError: module 'collections' has no attribute 'Iterable'”
> >
> > In our efforts to resolve this, we made the following changes in the
> > calculations.py file:
> >
> > 1.    Altered the import statement from:
> >
> >       import collections
> >
> >       to:
> >
> >       from collections.abc import Iterable
> >
> > 2.    Amended the following line:
> >
> >       from:
> >
> >       if isinstance(iValence, collections.Iterable):
> >
> >       to:
> >
> >       if isinstance(iValence, Iterable):
> >
> > These modifications have thankfully resolved the
> > 'collections.Iterable' error, allowing our calculations to proceed without
> further issues.
> >
> > I thought it prudent to share this experience with you, given your
> > profound expertise and significant contributions to the development of
> > Wien2k. Your guidance and insights have always been invaluable to our
> > work, and I hope this information might be of some utility in your ongoing
> endeavors.
> >
> > Thank you very much for your time and attention to this matter. Any
> > further insights or suggestions from your esteemed perspectives would
> > be greatly appreciated.
> >
> > With sincere respect and best regards,
> >
> > Sharbano Rahimi
> 
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