minushalf.softwares package

Subpackages

• minushalf.softwares.vasp package
  • Submodules
  • minushalf.softwares.vasp.eigenval module
    • Eigenvalues
  • minushalf.softwares.vasp.potcar module
    • Potcar
      • Potcar.get_maximum_module_wave_vector()
      • Potcar.get_name()
      • Potcar.get_potential_fourier_transform()
      • Potcar.to_file()
      • Potcar.to_stringlist()
  • minushalf.softwares.vasp.procar module
    • Procar
      • Procar.get_band_projection()
  • minushalf.softwares.vasp.runner module
    • VaspRunner
      • VaspRunner.run()
  • minushalf.softwares.vasp.vasprun module
    • Vasprun
  • Module contents

Submodules

minushalf.softwares.vasp_factory module

Factory to generate same modules for different softwares

Supports the following softwares: - VASP

class minushalf.softwares.vasp_factory.Vasp

Bases: SoftwaresAbstractFactory

Concrete Factory for create instances for each supported software.

get_atoms_map(filename: str = 'vasprun.xml', base_path: Optional[str] = None)

Abstract method for returns a map of the atomic symbol to its index.

get_band_projection_class(filename: str = 'PROCAR', base_path: Optional[str] = None)

Abstract method for returns the class that handles with the projections of atoms orbitals in the bands.

get_eigenvalues(filename: str = 'EIGENVAL', base_path: Optional[str] = None)

Abstract method for returns eigenvalues for each band and each kpoint

get_fermi_energy(filename: str = 'vasprun.xml', base_path: Optional[str] = None)

Abstract method for returna energy of the fermi level.

get_nearest_neighbor_distance(*args, **kwargs)

Abstract method for returns the nearest neighbor distance for an ion in the solid.

get_number_of_bands(filename: str = 'PROCAR', base_path: Optional[str] = None)

Abstract method for returns the number of bands used in the calculation

get_number_of_equal_neighbors(*args, **kwargs)

Given an map that links atoms symbols with it’s index this function returns the number of neighbors of the atom with equal symbol but different indexes.

Args:

atoms_map (dict): Map the atoms index to their symbol. symbom (str): The symbol of the target atom.

Returns:

number_equal_neighbors (int): Returns the number of neighbors with

same symbol but different indexes.

get_number_of_kpoints(filename: str = 'PROCAR', base_path: Optional[str] = None)

Abstract method for returns the number of kpoints used in the calculation

get_potential_class(filename: str = 'POTCAR', base_path: Optional[str] = None)

Abstract method for returns the potential class

get_runner(command: List[str])

Return the class that runs VASP

Module contents

Init file for software factory