pyiron.vasp.vasprun module¶
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class
pyiron.vasp.vasprun.Vasprun[source]¶ Bases:
objectThis module is used to parse vasprun.xml files and store the data consistent with the pyiron input/output storage formats.
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vasprun_dict¶ - Dictionary containing all information from the calculation parsed from the vasprun.xml
file. If you consider a simulation with N atoms and M ionic steps
‘positions’ (numpy.ndarray): MxNx3 array containing all the relative positions ‘cell’ (numpy.ndarray): Mx3x3 array containing all the size and shape of cells at every iteration point ‘forces’ (numpy.ndarray): MxNx3 array containing all the forces in eV/A ‘total_energies’ (numpy.ndarray): 1xM array containing all the total energies in eV
- Type
dict
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from_file(filename='vasprun.xml')[source]¶ Parsing vasprun.xml from the working directory
- Parameters
filename (str) – Path to the vasprun file
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get_electronic_structure()[source]¶ Get’s the electronic structure from the VASP calculation
- Returns
The electronic structure object
- Return type
pyiron.atomistics.waves.electronic.ElectronicStructure
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get_final_structure()[source]¶ Gets the final structure from the simulation
- Returns
The final structure
- Return type
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get_initial_structure()[source]¶ Gets the initial structure from the simulation
- Returns
The initial structure
- Return type
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parse_atom_information_to_dict(node, d)[source]¶ Parses atom information from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_calc_to_dict(node, d)[source]¶ Parses ionic step data from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_eigenvalues_to_dict(node, d)[source]¶ Parses eigenvalue and occupancy data from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_fermi_level_to_dict(node, d)[source]¶ Parses fermi level from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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static
parse_item_to_dict(node, d)[source]¶ Parses values from an item to a dictionary
- Parameters
node (etree.Element instance) – Node to be parsed
d (dict) – The dictionary to which data is to be parsed
- Returns
d (dictionary)
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parse_kpoints_to_dict(node, d)[source]¶ Parses k-points data from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_parameters(node, d)[source]¶ Parses parameter data from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_partial_dos_to_dict(node, d)[source]¶ Parses partial dos data from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_projected_dos_to_dict(node, d)[source]¶ Parses partial dos data from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
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parse_recursively(node, d, key_name=None)[source]¶ Parses recursively from a node to a dictionary
- Parameters
node (xml.etree.Element instance) – The node to parse
d (dict) – The dictionary to which data is to be parsed
key_name (str) – Forcefully assign a key name in case it is not present in the xml file
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parse_scf(node)[source]¶ Parses the total energy and dipole moments for a VASP calculation
- Parameters
node – (xml.etree.Element instance): The node to parse
- Returns
Dictionary to containing parsed data
- Return type
d (dict)
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