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<p>I would add to what Paolo said, that many people have sort of
done it already. Also note, that things become exponentially more
difficult when you include levels of parallelization, gpu support,
etc.<br>
</p>
<p>Some examples:<br>
</p>
<p>Plumed (<a class="moz-txt-link-freetext" href="https://www.plumed.org/">https://www.plumed.org/</a>) can use QE as a library,
although because of teh rigidity of the system it tends to lag
behind many versions in compatibility</p>
<p>Python ASE (<a class="moz-txt-link-freetext" href="https://wiki.fysik.dtu.dk/ase/">https://wiki.fysik.dtu.dk/ase/</a>) can call the QE
binary and parse the results. Not really "like a library" but it
depends what you want to do in practive</p>
<p>Python QePY (<a class="moz-txt-link-freetext" href="https://pypi.org/project/qepy/">https://pypi.org/project/qepy/</a>) rewrites a few of QS
subroutines in python and uses some others like a library.</p>
<p>iPi (<a class="moz-txt-link-freetext" href="https://ipi-code.org/i-pi/getting-started.html">https://ipi-code.org/i-pi/getting-started.html</a>) controls
remotely a running instance of QE. <br>
</p>
I'm sure there are others.
<p>cheers<br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 23/04/2024 22:14, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:54591fa0-6e2d-4d76-9de9-0e4a88deba8e@uniud.it">On
23/04/2024 10:10, Alireza Ghasemi wrote:
<br>
<br>
<blockquote type="cite"> Can QE be called as a library? For
example, a small program that provides a structure to a QE
routine and the routine returns energy and forces, or possibly
more than these two quantities?
<br>
</blockquote>
it can, sort of. There are routines that perform a specific task,
but they typically need quite a bit of initialization to work. It
depends a lot upon what you want to achieve and which level of
granularity in calling QE routines you need, or desire
<br>
<br>
Paolo
<br>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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