[QE-users] QE as a library

[Lorenzo Paulatto]

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
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