vasppy.poscar module

class Poscar[source]

Bases: object

atom_number_by_species(species)[source]
cartesian_coordinates()[source]
cell_angles()[source]
cell_coordinates()[source]
cell_lengths()[source]
coordinates_by_species(species)[source]
coords_are_cartesian()[source]
coords_are_fractional()[source]
fractional_coordinates()[source]
classmethod from_file(filename)[source]
in_bohr()[source]
labels()[source]
lines_offset = 9
output(coordinate_type='Direct', opts=None)[source]
output_as_cif(symprec=None)[source]
output_as_pimaim(to_bohr=True)[source]
output_as_xtl()[source]
output_coordinates_only(coordinate_type='Direct', opts=None)[source]
output_header(coordinate_type='Direct', opts=None)[source]
range_by_species(species)[source]
read_from(filename)[source]
replicate(h, k, l, group=False)[source]
select_coordinates(coordinate_type='Direct')[source]
sorted(species)[source]
property stoichiometry

Stoichiometry for this POSCAR, as a Counter. e.g. AB_2O_4 -> Counter( { ‘A’: 1, ‘B’: 2, O: 4 } )

Parameters:

None –

Returns:

None

swap_axes(axes)[source]
to_pymatgen_structure()[source]
write_to(filename, coordinate_type='Direct', opts=None)[source]
parity(list)[source]
swap_axes(matrix, axes)[source]