What is new in SIESTAstepper v1.2.0?

SIESTAstepper runs SIESTA step by step, designed for constrained calculations. This article tells the new features in the SIESTAstepper v1.2.0.

Two carbon atoms.

Screenshot taken from Jmol software. <http://jmol.sourceforge.net/>

CG and LWF support to continue interrupted calculations

Prior version was only supporting DM and XV files to continue an interrupted calculations. CG and LWF support is added and usage is changed.

In code

Add the following code before the run functions.

# Sets the extensions to copy (useful for interrupted calculations, default is ["psf, "fdf"]
SIESTAstepper.contextensions.extend(["DM", "XV", "CG", "LWF"])

In terminal or sh script

$ python -m SIESTAstepper run log graphene contfiles=file1,file2 contextensions=DM,XV,CG,LWF
$ python -m SIESTAstepper run_next log 1 graphene contfiles=file1,file2 contextensions=DM,XV,CG,LWF
$ python -m SIESTAstepper run_interrupted log 1 graphene cont=continue contfiles=file1,file2 contextensions=DM,XV,CG,LWF

ion support as a pseudopotential file

To use ion, add the following code to your fdf file.

Userbasis .true.

Changing the SIESTA run command

With SIESTAstepper v1.2.0, you can change the SIESTA run command.

In code

# Sets the SIESTA command name (default is "siesta")
SIESTAstepper.update_siesta("siesta_p")

In terminal

$ python -m SIESTAstepper run log graphene siesta=siesta_p
$ python -m SIESTAstepper run_next log 1 graphene siesta=siesta_p
$ python -m SIESTAstepper single_run log 1 graphene siesta=siesta_p
$ python -m SIESTAstepper single_run_interrupted log 1 graphene siesta=siesta_p cont=continue


Citation

If you are using SIESTAstepper, please citate relevant version. You can find relevant citation here.

@software{eftal_gezer_2022_7085858,
author = {Eftal Gezer},
title = {eftalgezer/SIESTAstepper: v1.2.0},
month = sep,
year = 2022,
publisher = {Zenodo},
version = {v1.2.0},
doi = {10.5281/zenodo.7085858},
url = {https://doi.org/10.5281/zenodo.7085858}
}