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romerogroup / pyprocar

A Python library for electronic structure pre/post-processing
GNU General Public License v3.0
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Projected Bands of QE #36

Open AdityaRoy-1996 opened 4 years ago

AdityaRoy-1996 commented 4 years ago

For QE, code only works for MoS2, spin down not working, Please help.

lllangWV-zz commented 4 years ago

Sure! Can I see your input files?

AdityaRoy-1996 commented 4 years ago

Okay, I edited some lines of qeparser.py and now it's working fine. I took the example of Aluminium in QE tutorials, here the error was that the pyprocar couldn't detect negative fermi energy (line 540 in qeparser.py). Another example was example08 of PW as given in QE installation folder. Here, the atom name was not detected when it is alphanumeric ( line 222 ).

Edited 'qeparser.py' along with the example is attached.

Thanks. Pyprocar.zip

lllangWV-zz commented 4 years ago

I see what you are talking about, clever fix though! I was too reliant on regex to parse that information. I'm happy you found these errors, so we can improve the parser. I'll update it immediately!

Thank you so much AmiAdir!