Valueerror on unspecified file (here: POSCAR)

[dgehringer]

Valueerror on unspecified file (here: POSCAR)

[ndhamrai]

Hi @dgehringer,

sure. Thanks for the quick reply. I provide the stdout file containing the stack trace with the error + my input file.
sqsgen.zip

[dgehringer]

Thanks a lot

[dgehringer]

Hi @ndhamrai!

At first many thanks for reporting this issue!

Actually I can reproduce this error! Many thanks for pointing that out! It seems that pymatgen has changed the export API slightly! They changes actually a lot in recent versions. I apologize that this error did go unnoticed through our test cases!

However for a quick fix would be -- as I guess you intent is to generate VASP input files -- to use ase as backend instead

sqsgen run iteration -e -w ase -f vasp -di objective -di parameters

I will fix that immediately and update the conda-forge channels. Ususally this takes a few hours until the new version is available!

Hope that helps, let me know if everything is fine then after the update!

Best regards
@dgehringer