AmsetMaker

class atomate2.amset.jobs.AmsetMaker(name: str = 'amset', resubmit: bool = False, task_document_kwargs: dict = <factory>)

Bases: jobflow.core.maker.Maker

AMSET job maker.

Parameters

namestr

Name of jobs produced by this maker.

resubmitbool

Whether to resubmit an new calculation with a denser interpolation factor if the transport results are not converged. Note, checking for convergence requires a previous AMSET directory.

task_document_kwargsdict

Keyword arguments passed to AmsetTaskDocument.from_directory.

make(settings: dict, prev_amset_dir: str | Path = None, wavefunction_dir: str | Path = None, deformation_dir: str | Path = None, bandstructure_dir: str | Path = None)

Run an AMSET calculation.

Parameters

settingsdict

Amset settings.

prev_amset_dirstr or Path

A previous AMSET calculation directory to copy output files from. The previous directory is also used to check for transport convergence.

wavefunction_dirstr or Path

A directory containing a wavefunction.h5 file.

deformation_dirstr or Path

A directory containing a deformation.h5 file.

bandstructure_dirstr or Path

A directory containing the dense band structure file (vasprun.xml or band_structure_data.json).