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verdi data upf uploadfamily fails with freshly generated UPF file from PSlibrary 1.0.0 #2228

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bonfus opened this issue Nov 21, 2018 · 1 comment

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@bonfus
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bonfus commented Nov 21, 2018

The error message is:

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:

<?xml version="1.0" encoding="UTF-8"?>
<UPF version="2.0.1">

and replacing match with search in line https://github.com/aiidateam/aiida_core/blob/60bc39862d0a6f435830cc6f1f7458a42cb9838b/aiida/orm/data/upf.py#L295

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.

Pt.pbe-n-kjpaw_psl.1.0.0.UPF.zip

@giovannipizzi
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Thanks for the report! I'll look into it as soon as possible

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