def test_set_up_neb_folders_no_mast_coordinates(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['images']=3 myvcneb=VaspNEBChecker(name="childdir",program_keys=kdict) myvcneb.set_up_neb_folders(mystrs) for subdir in ['00','01','02','03','04']: mypos = pymatgen.io.vaspio.Poscar.from_file("childdir/POSCAR_%s" % subdir) self.assertEqual(mypos.structure,pos[subdir].structure) self.assertEqual(mypos.structure.lattice,pos[subdir].structure.lattice) self.assertEqual(mypos.structure.sites,pos[subdir].structure.sites) mypos = pymatgen.io.vaspio.Poscar.from_file("childdir/%s/POSCAR" % subdir) self.assertEqual(mypos.structure,pos[subdir].structure) self.assertEqual(mypos.structure.lattice,pos[subdir].structure.lattice) self.assertEqual(mypos.structure.sites,pos[subdir].structure.sites)