API documentation

Submodules

• vasppy.atom module
  • Atom
• vasppy.calculation module
  • Calculation
    • Calculation.scale_stoichiometry()
  • delta_E()
  • delta_stoichiometry()
  • energy_string_to_float()
  • import_calculations_from_file()
• vasppy.cell module
  • Cell
    • Cell.angles()
    • Cell.cartesian_to_fractional_coordinates()
    • Cell.dr()
    • Cell.fractional_to_cartesian_coordinates()
    • Cell.inside_cell()
    • Cell.lengths()
    • Cell.minimum_image()
    • Cell.minimum_image_dr()
    • Cell.nearest_image()
    • Cell.rotate()
    • Cell.unit_vectors()
    • Cell.volume()
  • angle()
  • rotation_matrix()
• vasppy.configuration module
• vasppy.doscar module
  • Doscar
    • Doscar.number_of_channels
    • Doscar.number_of_header_lines
    • Doscar.pdos_select()
    • Doscar.pdos_sum()
    • Doscar.plot_pdos()
    • Doscar.process_header()
    • Doscar.read_atomic_dos_as_df()
    • Doscar.read_header()
    • Doscar.read_projected_dos()
    • Doscar.read_total_dos()
  • pdos_column_names()
• vasppy.grid module
  • Grid
    • Grid.average()
    • Grid.by_index()
    • Grid.cartesian_coordinate_at_index()
    • Grid.cube_slice()
    • Grid.fractional_coordinate_at_index()
    • Grid.interpolate_to_orthorhombic_grid()
    • Grid.interpolated_value_at_fractional_coordinate()
    • Grid.projections
    • Grid.read_dimensions()
    • Grid.read_from_filename()
    • Grid.read_grid()
    • Grid.write_dimensions()
    • Grid.write_grid()
    • Grid.write_to_filename()
  • interpolate()
  • trilinear_interpolation()
• vasppy.kpoints module
  • AutoKPoints
  • get_convergence_testing_kspacing()
  • get_subdivisions_from_kspacing()
• vasppy.optics module
  • absorption_coefficient()
  • matrix_eigvals()
  • parse_dielectric_data()
  • plot_dielectric_functions()
  • to_matrix()
• vasppy.outcar module
  • coords_from_outcar()
  • fermi_energy_from_outcar()
  • final_energy_from_outcar()
  • forces_from_outcar()
  • potcar_eatom_list_from_outcar()
  • reciprocal_lattice_from_outcar()
  • vasp_version_from_outcar()
• vasppy.pimaim module
  • get_cart_coords_from_pimaim_restart()
  • lines_to_numpy_array()
  • poscar_from_pimaim_restart()
  • read_restart_file()
• vasppy.polyhedron module
  • Polyhedron
    • Polyhedron.centre()
    • Polyhedron.print_points()
• vasppy.poscar module
  • Poscar
    • Poscar.atom_number_by_species()
    • Poscar.cartesian_coordinates()
    • Poscar.cell_angles()
    • Poscar.cell_coordinates()
    • Poscar.cell_lengths()
    • Poscar.coordinates_by_species()
    • Poscar.coords_are_cartesian()
    • Poscar.coords_are_fractional()
    • Poscar.fractional_coordinates()
    • Poscar.from_file()
    • Poscar.in_bohr()
    • Poscar.labels()
    • Poscar.lines_offset
    • Poscar.output()
    • Poscar.output_as_cif()
    • Poscar.output_as_pimaim()
    • Poscar.output_as_xtl()
    • Poscar.output_coordinates_only()
    • Poscar.output_header()
    • Poscar.range_by_species()
    • Poscar.read_from()
    • Poscar.replicate()
    • Poscar.select_coordinates()
    • Poscar.sorted()
    • Poscar.stoichiometry
    • Poscar.swap_axes()
    • Poscar.to_pymatgen_structure()
    • Poscar.write_to()
  • parity()
  • swap_axes()
• vasppy.procar module
  • KPoint
    • KPoint.cart_coords()
  • Procar
    • Procar.data
    • Procar.bands
    • Procar.k_points
    • Procar.number_of_k_points
    • Procar.number_of_bands
    • Procar.spin_channels
    • Procar.number_of_ions
    • Procar.number_of_projections
    • Procar.calculation
    • Procar.bands
    • Procar.effective_mass_calc()
    • Procar.from_file()
    • Procar.from_files()
    • Procar.k_points
    • Procar.number_of_bands
    • Procar.number_of_ions
    • Procar.number_of_k_points
    • Procar.number_of_projections
    • Procar.occupancy
    • Procar.parse_bands()
    • Procar.parse_k_points()
    • Procar.parse_projections()
    • Procar.print_weighted_band_structure()
    • Procar.read_from_file()
    • Procar.sanity_check()
    • Procar.select_bands_by_kpoint()
    • Procar.select_k_points()
    • Procar.spin_channels
    • Procar.weighted_band_structure()
    • Procar.x_axis()
  • area_of_a_triangle_in_cartesian_space()
  • get_numbers_from_string()
  • k_point_parser()
  • least_squares_effective_mass()
  • points_are_in_a_straight_line()
  • projections_parser()
  • two_point_effective_mass()
• vasppy.rdf module
  • RadialDistributionFunction
    • RadialDistributionFunction.nbins
    • RadialDistributionFunction.range
    • RadialDistributionFunction.intervals
    • RadialDistributionFunction.dr
    • RadialDistributionFunction.r
    • RadialDistributionFunction.rdf
    • RadialDistributionFunction.coordination_number
    • RadialDistributionFunction.from_species_strings()
    • RadialDistributionFunction.smeared_rdf()
  • VanHoveAnalysis
    • VanHoveAnalysis.nbins
    • VanHoveAnalysis.range
    • VanHoveAnalysis.intervals
    • VanHoveAnalysis.dr
    • VanHoveAnalysis.r
    • VanHoveAnalysis.gsrt
    • VanHoveAnalysis.gdrt
    • VanHoveAnalysis.distinct()
    • VanHoveAnalysis.self()
    • VanHoveAnalysis.smeared_gdrt()
    • VanHoveAnalysis.smeared_gsrt()
  • shell_volumes()
• vasppy.summary module
  • Summary
    • Summary.functional
    • Summary.output()
    • Summary.parse_vasprun()
    • Summary.potcars_are_pbe()
    • Summary.print_cbm()
    • Summary.print_converged()
    • Summary.print_description()
    • Summary.print_directory()
    • Summary.print_eatom()
    • Summary.print_ediffg()
    • Summary.print_encut()
    • Summary.print_energy()
    • Summary.print_file_tracking()
    • Summary.print_functional()
    • Summary.print_ibrion()
    • Summary.print_kpoints()
    • Summary.print_lreal()
    • Summary.print_neb_energy()
    • Summary.print_nelect()
    • Summary.print_notes()
    • Summary.print_plus_u()
    • Summary.print_potcar()
    • Summary.print_status()
    • Summary.print_stoichiometry()
    • Summary.print_title()
    • Summary.print_type()
    • Summary.print_vasprun_md5()
    • Summary.print_vbm()
    • Summary.print_version()
    • Summary.stoich
    • Summary.supported_flags
  • find_vasp_calculations()
  • load_vasp_summary()
  • potcar_spec()
• vasppy.vaspmeta module
  • VASPMeta
    • VASPMeta.from_file()
• vasppy.data package
  • Submodules
  • vasppy.data.potcar_md5sum_data module
  • Module contents
• vasppy.xdatcar module
  • Xdatcar
    • Xdatcar.lines_offset
    • Xdatcar.read_from()