pyiron.vasp.volumetric_data module

class pyiron.vasp.volumetric_data.VaspVolumetricData[source]

Bases: pyiron.atomistics.volumetric.generic.VolumetricData

General class for parsing and manipulating volumetric static within VASP. The basic idea of the Base class is adapted from the pymatgen vasp VolumtricData class

http://pymatgen.org/_modules/pymatgen/io/vasp/outputs.html#VolumetricData

property diff_data

Volumtric difference data (3D)

Type

numpy.ndarray

from_file(filename, normalize=True)[source]

Parsing the contents of from a file

Parameters
  • filename (str) – Path of file to parse

  • normalize (boolean) – Flag to normalize by the volume of the cell

from_hdf(hdf5, group_name='volumetric_data')[source]

Recreating the VolumetricData instance by reading data from the HDF5 files

Parameters
  • hdf5 (pyiron_base.generic.hdfio.ProjectHDFio) – The HDF file/path to write the data to

  • group_name (str) – The name of the group under which the data must be stored as

Returns

The VolumetricData instance

Return type

pyiron.atomistics.volumetric.generic.VolumetricData

to_hdf(hdf5, group_name='volumetric_data')[source]

Writes the data as a group to a HDF5 file

Parameters
  • hdf5 (pyiron_base.generic.hdfio.ProjectHDFio) – The HDF file/path to write the data to

  • group_name (str) – The name of the group under which the data must be stored as

property total_data

Total volumtric data (3D)

Type

numpy.ndarray