alframework.qm_interfaces.vaspase_interface module

@author: Ziyan

exception SCFConvergenceFailure

Bases: Exception

class VASPGenerator(vasp_options, vasp_command, scratch='./', output_store=None, rm_scratch=False)

Bases: object

get_magmom(atomic_no)

single_point(molecule, force_calculation=False, output_file='output.opt')