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
-
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
-
property