[QE-users] About the rules for skipping the comment in the script cif2qe.sh.

[Carlo Nervi]

Dear Prof. Zhao,
the utility is provided *as it is*, shared among users for users'
convenience.
You are free to modify it or adopt other conversion utilities (like
cif2cell).
Depending also on the awk (or gawk) version small adjustment to the code is
perhaps required.
The advantage of cif2qe.sh is its simplicity in an open awk script.
Best regards,
Carlo Nervi


Il giorno mer 21 ott 2020 alle ore 15:59 Hongyi Zhao <hongyi.zhao at gmail.com>
ha scritto:

> 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
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-- 

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Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/

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