pymatgen.command_line.aconvasp_caller module

Interface with command line aconvasp. 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)[source]

Bases: Exception

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


Get a minkowski reduced structure


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 standard primitive


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