def test_get_sd_array_periodic_boundary(self): perfect = pymatgen.io.vaspio.Poscar.from_file("POSCAR_perfect").structure sxtend = StructureExtensions(struc_work1=perfect, name=testdir) mysd = sxtend.get_sd_array("0.95 0.95 0.95", 1, 0.07) #print mysd myarr=np.zeros([40,3],bool) for idx in [1]: myarr[idx-1][0]=True myarr[idx-1][1]=True myarr[idx-1][2]=True self.assertEqual(sum(np.fabs(sum(mysd-myarr))),0)
def test_get_sd_array(self): perfect = pymatgen.io.vaspio.Poscar.from_file("POSCAR_perfect").structure sxtend = StructureExtensions(struc_work1=perfect, name=testdir) mysd = sxtend.get_sd_array("0.5 0.5 0.5", 3) #print mysd myarr=np.zeros([40,3],bool) for idx in [8,20,25,26,28,30,32,33,36,37,38,39,40]: myarr[idx-1][0]=True myarr[idx-1][1]=True myarr[idx-1][2]=True self.assertEqual(sum(np.fabs(sum(mysd-myarr))),0)