pymatgen.command_line.aconvasp_caller module

exception AconvaspError(msg)[source]

Bases: Exception

Exception class for aconvasp. Raised when the aconvasp gives an error

get_conv_struct(structure)[source]

Get a minkowski reduced structure

get_minkowski_red(structure)[source]

Get a minkowski reduced structure

get_num_division_kpoints(structure, kppa)[source]

Get kpoint divisions for a given k-point density (per reciprocal-atom): kppa and a given structure

get_prim_struct(structure)[source]

Get standard primitive

get_vasp_kpoint_file_sym(structure)[source]

get a kpoint file ready to be ran in VASP along the symmetry lines of the Brillouin Zone

run_aconvasp_command(command, structure)[source]

Helper function for calling aconvasp with different arguments