[Q-e-developers] packaging quantum espresso for Debian

[Lorenzo Paulatto]

 > I tried to subscribe to this e-mail list to post this first message, but
 > for some reason I did not get the subscription feedback message after
 > one hour, so I try to send this message without previously subscribing.

Hello Georges,
we have indeed received your message, I'm putting you in CC of the list 
in case you do not receive it back. The list server has some problems.

 > I am a Debian Developer, in charge of a few dozens of packages, which
 > are currently in good shape
 > (https://qa.debian.org/developer.php?login=georgesk@debian.org), and I
 > wanted to evaluate the possibility to package q-e properly for Debian
 > (hence, also Ubuntu and other derivatives of Debian).
 >

There is a quantum-espresso package in Ubuntu, was it already coming 
from Debian or was it packaged independently? In any case, I think that 
taking it upstream to Debian can benefit both, and you can use it as a 
starting point. <https://packages.ubuntu.com/bionic/quantum-espresso>

 > I began the packaging work, and the only dependency which seems
 > unavoidable is gfortran, but ./configure complains about many missing
 > libraries: where can I find a list of build-dependencies?


The main dependencies are blas, lapack and fftw libraries. I also think 
it would be beneficial to build with openmpi and scalapack for parallel 
execution, this is what is currently done in the Ubuntu package.

 > I could not find easily information to build the file debian/copyright,
 > which is the first file to be checked when a debian package enters the
 > NEW queue. Please can you tell me where I can find an up-to-date list of
 > authors?
 >
 > The format commonly used for debian/copyright comprizes lines like:
 > 	year-year authorsGivenName authorsSurname <some addresse eventually 
AT notTooObfuscatedDomain>


About the copyright, the scientific community is often a bit lazy about 
attributions, I guess the list of authors of the two manifesto papers 
could be taken as authors list:
http://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/meta
http://iopscience.iop.org/article/10.1088/0953-8984/21/39/395502/meta

However, to some extent authors were asked to concede copyright to the 
Quantum-espresso foundation, to simplify things.

Before starting a long work of list reformatting I would wait for more 
authoritative answers on this topic


kind regards

-- 
Lorenzo Paulatto - IMPMC/CNRS/Sorbonne Université (TUFKAPEMC - The 
University Formerly Known As Pierre Et Marie Curie) Paris