Closed Rik-Breebaart closed 4 years ago
yes I think the PLAMS library is not linked properly. Could you execute the following :
from scm import plams
print(plams.KFFile)
This returns: <class 'scm.plams.tools.kftools.KFFile'>
are you also running that from VSCode ? Because then the path of the ADF output file (Tape21 file) file will be all wrong.
Yes, I am running from VSCode.
and in the terminal you are in the directory where the python script is ?
I think it's because your ADF calculation failed. Not because of QMCTorch. Did you run a simple ADF calculation to check that it was working ?
The ADF calculation from the PLAMS toturial fails so it indeed is an error in my ADF calculation
When using adf I optain a error from the calculator/adf.py file for kffile.read. This is probably a error on my side with regards to the plams package. The error I obtain when using adf as calculator: