pyprocar.io.lobster.LobsterParser¶

class pyprocar.io.lobster.LobsterParser(dirpath: str | Path = '', code: str = 'qe', lobsterin_filepath: str | Path = PosixPath('lobsterin'), lobsterout_filepath: str | Path = PosixPath('lobsterout'), scfin_filepath: str | Path = PosixPath('scf.in'), outcar_filepath: str | Path = PosixPath('OUTCAR'), poscar_filepath: str | Path = PosixPath('POSCAR'), procar_filepath: str | Path = PosixPath('PROCAR'), dos_interpolation_factor: int | None = None)[source]¶

The class helps parse the information from a lobster calculation

Parameters:

dirpath (str or Path, optional) – The directory name for the calculation, by default “”
code (str, optional) – The code name, by default ‘qe’
lobsterin_filepath (str, optional) – The lobster in put filename, by default ‘lobsterin’
lobsterout_filepath (str, optional) – The lobster output filename, by default ‘lobsterout’
scfin_filepath (str, optional) – The scf.in file for QE calculations, by default “scf.in”
outcar_filepath (str, optional) – The outcar for vasp calculations, by default ‘OUTCAR’
poscar_filepath (str, optional) – The poscar for vasp calculations, by default ‘POSCAR’
procar_filepath (str, optional) – The procar for vasp calculations, by default ‘PROCAR’
dos_interpolation_factor (_type_, optional) – The interpolation factor on the density of states, by default None

Methods

`LobsterParser.__init__`([dirpath, code, ...])
`LobsterParser.dos_parametric`([atoms, ...])	This function sums over the list of atoms and orbitals given for example dos_paramateric(atoms=[0,1,2],orbitals=[1,2,3],spin=[0,1]) will sum all the projections of atoms 0,1,2 and all the orbitals of 1,2,3 (px,py,pz) and return separatly for the 2 spins as a DensityOfStates object from pychemia.visual.DensityofStates
`LobsterParser.parse_structure`([...])	A method to parse the electronic sturcutue information

Attributes

`LobsterParser.dos`	Initializes the pyprocar.core.DensityOfStates
`LobsterParser.dos_projected`	Returns the projected DOS as a multi-dimentional array, to be used in the pyprocar.core.DensityOfStates object
`LobsterParser.dos_to_dict`	Returns the complete density (total,projected) of states as a python dictionary
`LobsterParser.dos_total`	Returns the density of states total as a dict.
`LobsterParser.final_structure`	Returns a the last element of a list of pyprocar.core.Structure
`LobsterParser.initial_structure`	Returns a the first element of a list of pyprocar.core.Structure
`LobsterParser.species`	Returns the species of the calculation
`LobsterParser.structure`	Returns a the last element of a list of pyprocar.core.Structure
`LobsterParser.structures`	Returns a list of pyprocar.core.Structure