data.odac.setup_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.

Attributes

mof

Functions

setup_vasp_calc_mof(atoms, path)	Create a VASP calculator for MOF relaxation and write VASP input files to path.
setup_vasp_mof_and_ads(atoms, path)	Create a VASP calculator for MOF + Adsorbate(s) relaxation and write VASP input files to path.

Module Contents

data.odac.setup_vasp.setup_vasp_calc_mof(atoms: ase.Atoms, path: pathlib.Path)

Create a VASP calculator for MOF relaxation and write VASP input files to path.

data.odac.setup_vasp.setup_vasp_mof_and_ads(atoms: ase.Atoms, path: pathlib.Path)

Create a VASP calculator for MOF + Adsorbate(s) relaxation and write VASP input files to path. For these relaxations, the MOF has already been pre-relaxed.

data.odac.setup_vasp.mof