PAOFLOW.inputs.read_VASP#

Functions#

parse_vasprun_data(data_controller, fname[, symprec])

Parse the vasprun.xml file produced by VASP.

Module Contents#

PAOFLOW.inputs.read_VASP.parse_vasprun_data(data_controller, fname, symprec=0.0001)[source]#

Parse the vasprun.xml file produced by VASP.

Parameters:

  • data_controller (DataController) – Object providing data_arrays and data_attributes. Required attributes: verbose.

  • fname (str) – Full path to vasprun.xml.

  • symprec (float, optional) – Symmetry precision passed to spglib for symmetry analysis (default 1e-4).

Returns:

Populates data_arrays and data_attributes with all structural, electronic, and k-grid information extracted from the VASP XML output.

Return type:

None