Re: [QE-users] QE as a library
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 http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] QE as a library
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 -- Paolo Giannozzi, DMIF, Uni Udine JOB ADVERT: https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] QE as a library
Dear QE users/developers 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? Perhaps, an interface in the form of communicating via sockets is already implemented, but I do not mean that. I am looking for a away of linking QE as a library. Thank you very much for your comments in advance! Best regards Alireza ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
