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-boun...@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@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html