minushalf.softwares.vasp package

Submodules

minushalf.softwares.vasp.eigenval module

Reads Eigenval file, an output of VASP software

class minushalf.softwares.vasp.eigenval.Eigenvalues(filename: str)

Bases: object

Reads eigenvalues and store useful informations

minushalf.softwares.vasp.potcar module

Reads and analyze POTCAR file

class minushalf.softwares.vasp.potcar.Potcar(filename: str = 'POTCAR')

Bases: PotentialFile

Parse the POTCAR file, a vasp input file. It store the fourier coefficients and the restant lines of the file

get_maximum_module_wave_vector() → float

Returns:

maximum modulus of the wave vector in reciprocal space

Return type:

k_max (float)

get_name() → str

Returns potential file name

get_potential_fourier_transform() → list

Returns:

List of fourier transform of the potential

Return type:

potential(list)

to_file(filename: str) → None

Write POTCAR file

Args:

filename (str): Name of the file

to_stringlist() → list

Returns:

List of the POTCAR lines

Return type:

potcar_lines (list)

minushalf.softwares.vasp.procar module

Reads procar file, an output of VASP software

class minushalf.softwares.vasp.procar.Procar(filename: str)

Bases: BandProjectionFile

Reads procar and store useful informations

get_band_projection(kpoint: int, band_number: int)

Get the band projection for an specific kpoint and number of band

Args:

kpoint (int): Number of kpoints band_number (int): Number of the band

minushalf.softwares.vasp.runner module

Implementation for vasp runner

class minushalf.softwares.vasp.runner.VaspRunner(command: List[str])

Bases: Runner

Output terminal command that aims to run vasp

run(cwd: str = '.')

Create a subproccess to run vasp

minushalf.softwares.vasp.vasprun module

Reads vasprun.xml file, an output of VASP software

class minushalf.softwares.vasp.vasprun.Vasprun(filename: str)

Bases: object

Reads vasprun.xml and store useful informations

Module contents

Vasp module