aiida_cusp.data.outputs.vasp_vasprun module

Datatype and methods to initialize and interact with VASP specific vasprun.xml output data

class aiida_cusp.data.outputs.vasp_vasprun.VaspVasprunData(file, filename=None, **kwargs)

Bases: aiida_cusp.utils.single_archive_data.SingleArchiveData

AiiDA compatible node representing a VASP vasprun.xml output data object as gzip-compressed node in the repository.

get_vasprun(**kwargs)

Return a pymatgen.io.vasp.outputs.Vasprun instance initialized from vasprun.xml data stored by the node

Given arguments are directly passed on to pymatgen’s Vasprun constructor. By default, a minimal setup is used to parse the vasprun.xml contents:

kwargs_default = {
    ionic_step_skip: None,
    ionic_step_offset: 0,
    parse_dos: False,
    parse_eigen: False,
    parse_projected_eigen: False,
    occu_tol: 1.0E-8,
    exception_on_bad_xml: True,
}

However, note that the default parameters may be overridden at any time by passing the desired values when calling this function.

Parameters:
  • ionic_step_skip (int) – read structures and energies only for every ‘ionic_step_skip’th ionic step
  • ionic_step_offset (int) – ignore energies and structures at ionic steps smaller than ‘ionic_step_offset’
  • parse_dos (bool) – parse density of states from the vasprun.xml
  • parse_eigen (bool) – parse eigenvalues from the vasprun.xml
  • parse_projected_eigen (bool) – parse projected eigenvalues from the vasprun.xml
  • occu_tol (float) – minimum occupation tolerances for determining the valence and conduction band minima
  • except_on_bad_xml (bool) – throw an exception if the parsed vasprun.xml is malformed
Returns:

Vasprun instance initialized from the node’s stored vasprun.xml data
Return type:

Vasprun
parser_settings(**kwargs)

Update default parser settings with user defined inputs