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File "/home/pie/venvs/aiida/lib/python2.7/site-packages/aiida/orm/data/upf.py", line 301, in parse_upf
fname))
aiida.common.exceptions.ParsingError: Unable to find the element of UPF /home/pie/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/manyels/Pt.pbe-n-kjpaw_psl.1.0.0.UPF
I went quickly through the code and I fixed it by reading twice the first line to get the UPF version correctly, since the headers looks like this:
Pseudo-potential is attached. I'm using a fairly recent version of the AiiDA develop branch and the file upf.py on github and locally looks the same. Hope it's not duplicated or already solved.
The error message is:
I went quickly through the code and I fixed it by reading twice the first line to get the UPF version correctly, since the headers looks like this:
and replacing
match
withsearch
in line https://github.com/aiidateam/aiida_core/blob/60bc39862d0a6f435830cc6f1f7458a42cb9838b/aiida/orm/data/upf.py#L295Pseudo-potential is attached. I'm using a fairly recent version of the AiiDA develop branch and the file
upf.py
on github and locally looks the same. Hope it's not duplicated or already solved.Pt.pbe-n-kjpaw_psl.1.0.0.UPF.zip
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