Hi
I would like to know if there is a subroutine that could call Vasp from Fortran or Python.
We are working on calculation of interaction potentials that require to average over several orientation and distances. For each position, we would have to change the poscar file manually, and after simulation post-process the same manually.
However, we have a driver program (written in Fortran) which provides us the initial conditions for VASP simulation. We would like to launch the VASP directly from within this program that can later be used to post-process the same. We have to make about 1000 simulations for one condition and we are looking to automate the same.
I know we could use Sytem command available in Fortran, but I wanted to exploit the details from VASP for post-processing as well.
If this is indeed possible, can you direct me?
Calling VASP from Fortran/python
Moderators: Global Moderator, Moderator
-
alexey.tal
- Global Moderator
- Posts: 310
- Joined: Mon Sep 13, 2021 12:45 pm
Re: Calling VASP from Fortran/python
Hi,
Currently, VASP does not provide such functionality. For post-processing you can use py4vasp which has quite extensive functionality. For automating calculations and post-processing one can use python/shell scripts.
Currently, VASP does not provide such functionality. For post-processing you can use py4vasp which has quite extensive functionality. For automating calculations and post-processing one can use python/shell scripts.
Perhaps you will find our machine learning force field calculations relevant to you.We are working on calculation of interaction potentials that require to average over several orientation and distances.