pymatgen.io.lobster package

Subpackages

Submodules

• pymatgen.io.lobster.inputs module
  • Lobsterin
    • Lobsterin.AVAILABLEKEYWORDS
    • Lobsterin.BOOLEANKEYWORDS
    • Lobsterin.FLOATKEYWORDS
    • Lobsterin.LISTKEYWORDS
    • Lobsterin.STRINGKEYWORDS
    • Lobsterin.as_dict()
    • Lobsterin.diff()
    • Lobsterin.from_dict()
    • Lobsterin.from_file()
    • Lobsterin.get_all_possible_basis_functions()
    • Lobsterin.get_basis()
    • Lobsterin.standard_calculations_from_vasp_files()
    • Lobsterin.write_INCAR()
    • Lobsterin.write_KPOINTS()
    • Lobsterin.write_POSCAR_with_standard_primitive()
    • Lobsterin.write_lobsterin()
  • get_all_possible_basis_combinations()
• pymatgen.io.lobster.lobsterenv module
  • LobsterLightStructureEnvironments
    • LobsterLightStructureEnvironments.as_dict()
    • LobsterLightStructureEnvironments.from_Lobster()
    • LobsterLightStructureEnvironments.uniquely_determines_coordination_environments
  • LobsterNeighbors
    • LobsterNeighbors.get_anion_types()
    • LobsterNeighbors.get_info_cohps_to_neighbors()
    • LobsterNeighbors.get_info_icohps_between_neighbors()
    • LobsterNeighbors.get_info_icohps_to_neighbors()
    • LobsterNeighbors.get_light_structure_environment()
    • LobsterNeighbors.get_nn_info()
    • LobsterNeighbors.molecules_allowed
    • LobsterNeighbors.plot_cohps_of_neighbors()
    • LobsterNeighbors.structures_allowed
• pymatgen.io.lobster.outputs module
  • Bandoverlaps
    • Bandoverlaps.has_good_quality_check_occupied_bands()
    • Bandoverlaps.has_good_quality_maxDeviation()
  • Charge
    • Charge.get_structure_with_charges()
  • Cohpcar
  • Doscar
    • Doscar.completedos
    • Doscar.pdos
    • Doscar.tdos
    • Doscar.energies
    • Doscar.tdensities
    • Doscar.energies
    • Doscar.energies
    • Doscar.is_spin_polarized
    • Doscar.completedos
    • Doscar.energies
    • Doscar.is_spin_polarized
    • Doscar.itdensities
    • Doscar.pdos
    • Doscar.tdensities
    • Doscar.tdos
  • Fatband
    • Fatband.get_bandstructure()
  • Grosspop
    • Grosspop.get_structure_with_total_grosspop()
  • Icohplist
    • Icohplist.icohpcollection
    • Icohplist.icohplist
  • Lobsterout
    • Lobsterout.get_doc()
  • MadelungEnergies
  • SitePotential
    • SitePotential.get_structure_with_site_potentials()
  • Wavefunction
    • Wavefunction.get_volumetricdata_density()
    • Wavefunction.get_volumetricdata_imaginary()
    • Wavefunction.get_volumetricdata_real()
    • Wavefunction.set_volumetric_data()
    • Wavefunction.write_file()

Module contents

This package implements modules for input and output to and from Lobster. It imports the key classes form both lobster.inputs and lobster_outputs to allow most classes to be simply called as pymatgen.io.lobster.Lobsterin for example, to retain backwards compatibility.