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)
