data.oc.utils.vasp

data.oc.utils.vasp#

Copyright (c) Meta Platforms, Inc. and affiliates.

This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

This submodule contains the scripts that the we used to run VASP.

Note that some of these scripts were taken and modified from [GASpy](ulissigroup/GASpy) with permission of authors.

Attributes#

__author__

__email__

Functions#

_clean_up_inputs(atoms, vasp_flags)

Parses the inputs and makes sure some things are straightened out.

calculate_surface_k_points(atoms)

For surface calculations, it's a good practice to calculate the k-point

write_vasp_input_files(atoms[, outdir, vasp_flags, ...])

Effectively goes through the same motions as the run_vasp function,

Module Contents#

data.oc.utils.vasp.__author__ = 'Kevin Tran'#
data.oc.utils.vasp.__email__ = 'ktran@andrew.cmu.edu'#
data.oc.utils.vasp._clean_up_inputs(atoms, vasp_flags)#

Parses the inputs and makes sure some things are straightened out.

Arg:

atoms ase.Atoms object of the structure we want to relax vasp_flags A dictionary of settings we want to pass to the Vasp

calculator

Returns:

atoms ase.Atoms object of the structure we want to relax, but

with the unit vectors fixed (if needed)

vasp_flags A modified version of the ‘vasp_flags’ argument

data.oc.utils.vasp.calculate_surface_k_points(atoms)#

For surface calculations, it’s a good practice to calculate the k-point mesh given the unit cell size. We do that on-the-spot here.

Arg:

atoms ase.Atoms object of the structure we want to relax

Returns:

k_pts A 3-tuple of integers indicating the k-point mesh to use

data.oc.utils.vasp.write_vasp_input_files(atoms, outdir='.', vasp_flags=None, pp_setups='minimal', pp_env='VASP_PP_PATH')#

Effectively goes through the same motions as the run_vasp function, except it only writes the input files instead of running.

Parameters:

  • relax. (atoms ase.Atoms object that we want to)

  • files. (outdir A string indicating where you want to save the input) – Defaults to ‘.’

  • Vasp (vasp_flags A dictionary of settings we want to pass to the) – calculator. Defaults to a standerd set of values if None

  • https (pp_setups Pseudopotential setups to use -) – //gitlab.com/ase/ase/-/blob/master/ase/calculators/vasp/setups.py

  • pseudopotentials. (pp_env Environment variable to read for)

Contents