def test_set_up_program_input(self): mystrs=list() pos=dict() for posstr in ['00','01','02','03','04']: pos[posstr] = pymatgen.io.vaspio.Poscar.from_file("structures/POSCAR_%s" % posstr) mystrs.append(pos[posstr].structure) kdict=dict() kdict['mast_kpoints']=[3,3,3,"G"] kdict['mast_xc']="pw91" kdict['mast_neb_settings']=dict() kdict['mast_neb_settings']['images']=3 kdict['mast_neb_settings']['image_structures'] = mystrs myvcneb=VaspNEBChecker(name="childdir",program_keys=kdict) myvcneb.set_up_program_input() submitscript = MASTFile() submitscript.data="Submission script placeholder." submitscript.to_file("childdir/submit.sh") ozholder = MASTFile() ozholder.data="OSZICAR placeholder." submitscript.to_file("childdir/00/OSZICAR") submitscript.to_file("childdir/04/OSZICAR") self.assertTrue(myvcneb.is_ready_to_run())