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.
Some examples:
Plumed (https://www.plumed.org/) can use QE as a library, although
because of teh rigidity of the system it tends to lag behind many
versions in compatibility
Python ASE (https://wiki.fysik.dtu.dk/ase/) can call the QE binary and
parse the results. Not really "like a library" but it depends what you
want to do in practive
Python QePY (https://pypi.org/project/qepy/) rewrites a few of QS
subroutines in python and uses some others like a library.
iPi (https://ipi-code.org/i-pi/getting-started.html) controls remotely a
running instance of QE.
I'm sure there are others.
cheers
On 23/04/2024 22:14, Paolo Giannozzi wrote:
On 23/04/2024 10:10, Alireza Ghasemi wrote:
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?
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
Paolo
--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
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