Hi,
In the script cif2qe.sh, it uses the following rules to skip the
comment of the CIF file:
$1 ~ /^\#/||/^\;/ { next }
See <https://gitlab.com/QEF/q-e/-/blob/develop/PW/tools/cif2qe.sh#L250>
for more info.
But I can't figure out why should it use this rule for the lines
beginning with ';'. According to the description on the iucr's website
<https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax>, the
following note is given:
; at beginning of line of text delimits non-simple data values
It doesn't identify comment, so really should we skip the corresponding line?
Regards,
--
Associate Professor, Theory and Simulation of Materials/Open Science & Software
Department of Automotive Engineering, Machine Learning and Renewable
Energy Materials, Xingtai Polytechnic College
NO. 552 North Gangtie Road, Xindu District, Xingtai, Hebei, China
E-mail: hongyi.zhao at gmail.com
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
