data.odac.setup_vasp

data.odac.setup_vasp#

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#
Contents