AmsetMaker#

class atomate2.amset.jobs.AmsetMaker(name='amset', resubmit=False, task_document_kwargs=<factory>)[source]#

Bases: Maker

AMSET job maker.

Parameters:

  • name (str) – Name of jobs produced by this maker.

  • resubmit (bool) – 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_kwargs (dict) – Keyword arguments passed to AmsetTaskDocument.from_directory.

make(settings, prev_amset_dir=None, wavefunction_dir=None, deformation_dir=None, bandstructure_dir=None)[source]#

Run an AMSET calculation.

Parameters:

  • settings (dict) – Amset settings.

  • prev_amset_dir (str or Path) – A previous AMSET calculation directory to copy output files from. The previous directory is also used to check for transport convergence.

  • wavefunction_dir (str or Path) – A directory containing a wavefunction.h5 file.

  • deformation_dir (str or Path) – A directory containing a deformation.h5 file.

  • bandstructure_dir (str or Path) – A directory containing the dense band structure file (vasprun.xml or band_structure_data.json).