AmsetMaker
AmsetMaker#
- class atomate2.amset.jobs.AmsetMaker(name: str = 'amset', resubmit: bool = False, task_document_kwargs: dict = <factory>)[source]#
Bases:
jobflow.core.maker.Maker
AMSET job maker.
- Parameters
- name
str
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_kwargs
dict
Keyword arguments passed to
AmsetTaskDocument.from_directory
.
- name
- make(settings: dict, prev_amset_dir: str | Path = None, wavefunction_dir: str | Path = None, deformation_dir: str | Path = None, bandstructure_dir: str | Path = None)[source]#
Run an AMSET calculation.
- Parameters
- settings
dict
Amset settings.
- prev_amset_dir
str
orPath
A previous AMSET calculation directory to copy output files from. The previous directory is also used to check for transport convergence.
- wavefunction_dir
str
orPath
A directory containing a wavefunction.h5 file.
- deformation_dir
str
orPath
A directory containing a deformation.h5 file.
- bandstructure_dir
str
orPath
A directory containing the dense band structure file (vasprun.xml or band_structure_data.json).
- settings