pymatgen.command_line.aconvasp_caller module

Interface with command line aconvasp. http://aflowlib.org/ Only tested on Linux. Inspired by Shyue”s qhull_caller WARNING: you need to have a convasp in your path for this to work

exception AconvaspError(msg)

Bases: Exception

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

Parameters

msg (str) – Error message

get_conv_struct(structure)

Get a minkowski reduced structure

get_minkowski_red(structure)

Get a minkowski reduced structure

get_num_division_kpoints(structure, kppa)

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

get_prim_struct(structure)

Get standard primitive

get_vasp_kpoint_file_sym(structure)

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

run_aconvasp_command(command, structure)

Helper function for calling aconvasp with different arguments