"""Check reading of a sample v_sim .ascii file, and I/O consistency""" from ase.io import read datafile = """\ Fichier Ni3Au 1.60800000000000e+01 0.00000000000000e+00 1.60800000000000e+01 0.00000000000000e+00 0.00000000000000e+00 1.60800000000000e+01 !This is a sample atomic file in ascii format !All lines must contain at most 256 characters !1st line is arbitrary !2nd line must contain dxx dyx dyy values !3rd line must contain dzx dzy dzz values !All subsequent lines can be comment lines (ignored), i.e. ! empty, containing only blanks, or beginning with ! or with # !After the mandatory 3 beginning lines, a non comment line must ! contain x y z name, giving the 3 coordinates and the name of the atom !Please note that the name must contain at most 8 characters (non blank) !Please also note that real values are in free format ! HOWEVER, (Fortran) format like 1.03D+05 is NOT SUPPORTED ! and must be written 1.03E+05 (or 1.03e+05) 4.02000000000000e+00 4.02000000000000e+00 2.01000000000000e+00 Ni 4.02000000000000e+00 4.02000000000000e+00 6.03000000000000e+00 Ni 4.02000000000000e+00 4.02000000000000e+00 1.00500000000000e+01 Ni 4.02000000000000e+00 4.02000000000000e+00 1.40700000000000e+01 Ni 4.02000000000000e+00 8.04000000000000e+00 2.01000000000000e+00 Ni 4.02000000000000e+00 8.04000000000000e+00 6.03000000000000e+00 Ni 4.02000000000000e+00 8.04000000000000e+00 1.00500000000000e+01 Ni 4.02000000000000e+00 8.04000000000000e+00 1.40700000000000e+01 Ni 4.02000000000000e+00 1.20600000000000e+01 2.01000000000000e+00 Ni 4.02000000000000e+00 1.20600000000000e+01 6.03000000000000e+00 Ni 4.02000000000000e+00 1.20600000000000e+01 1.00500000000000e+01 Ni 4.02000000000000e+00 1.20600000000000e+01 1.40700000000000e+01 Ni 8.04000000000000e+00 4.02000000000000e+00 2.01000000000000e+00 Ni 8.04000000000000e+00 4.02000000000000e+00 6.03000000000000e+00 Ni 8.04000000000000e+00 4.02000000000000e+00 1.00500000000000e+01 Ni 8.04000000000000e+00 4.02000000000000e+00 1.40700000000000e+01 Ni 8.04000000000000e+00 8.04000000000000e+00 2.01000000000000e+00 Ni 8.04000000000000e+00 8.04000000000000e+00 6.03000000000000e+00 Ni 8.04000000000000e+00 8.04000000000000e+00 1.00500000000000e+01 Ni 8.04000000000000e+00 8.04000000000000e+00 1.40700000000000e+01 Ni 8.04000000000000e+00 1.20600000000000e+01 2.01000000000000e+00 Ni 8.04000000000000e+00 1.20600000000000e+01 6.03000000000000e+00 Ni 8.04000000000000e+00 1.20600000000000e+01 1.00500000000000e+01 Ni 8.04000000000000e+00 1.20600000000000e+01 1.40700000000000e+01 Ni 1.20600000000000e+01 4.02000000000000e+00 2.01000000000000e+00 Ni 1.20600000000000e+01 4.02000000000000e+00 6.03000000000000e+00 Ni 1.20600000000000e+01 4.02000000000000e+00 1.00500000000000e+01 Ni 1.20600000000000e+01 4.02000000000000e+00 1.40700000000000e+01 Ni 1.20600000000000e+01 8.04000000000000e+00 2.01000000000000e+00 Ni 1.20600000000000e+01 8.04000000000000e+00 6.03000000000000e+00 Ni 1.20600000000000e+01 8.04000000000000e+00 1.00500000000000e+01 Ni 1.20600000000000e+01 8.04000000000000e+00 1.40700000000000e+01 Ni 1.20600000000000e+01 1.20600000000000e+01 2.01000000000000e+00 Ni 1.20600000000000e+01 1.20600000000000e+01 6.03000000000000e+00 Ni 1.20600000000000e+01 1.20600000000000e+01 1.00500000000000e+01 Ni 1.20600000000000e+01 1.20600000000000e+01 1.40700000000000e+01 Ni 2.01000000000000e+00 4.02000000000000e+00 4.02000000000000e+00 Ni 2.01000000000000e+00 4.02000000000000e+00 8.04000000000000e+00 Ni 2.01000000000000e+00 4.02000000000000e+00 1.20600000000000e+01 Ni 2.01000000000000e+00 8.04000000000000e+00 4.02000000000000e+00 Ni 2.01000000000000e+00 8.04000000000000e+00 8.04000000000000e+00 Ni 2.01000000000000e+00 8.04000000000000e+00 1.20600000000000e+01 Ni 2.01000000000000e+00 1.20600000000000e+01 4.02000000000000e+00 Ni 2.01000000000000e+00 1.20600000000000e+01 8.04000000000000e+00 Ni 2.01000000000000e+00 1.20600000000000e+01 1.20600000000000e+01 Ni 6.03000000000000e+00 4.02000000000000e+00 4.02000000000000e+00 Ni 6.03000000000000e+00 4.02000000000000e+00 8.04000000000000e+00 Ni 6.03000000000000e+00 4.02000000000000e+00 1.20600000000000e+01 Ni 6.03000000000000e+00 8.04000000000000e+00 4.02000000000000e+00 Ni 6.03000000000000e+00 8.04000000000000e+00 8.04000000000000e+00 Ni 6.03000000000000e+00 8.04000000000000e+00 1.20600000000000e+01 Ni 6.03000000000000e+00 1.20600000000000e+01 4.02000000000000e+00 Ni 6.03000000000000e+00 1.20600000000000e+01 8.04000000000000e+00 Ni 6.03000000000000e+00 1.20600000000000e+01 1.20600000000000e+01 Ni 1.00500000000000e+01 4.02000000000000e+00 4.02000000000000e+00 Ni 1.00500000000000e+01 4.02000000000000e+00 8.04000000000000e+00 Ni 1.00500000000000e+01 4.02000000000000e+00 1.20600000000000e+01 Ni 1.00500000000000e+01 8.04000000000000e+00 4.02000000000000e+00 Ni 1.00500000000000e+01 8.04000000000000e+00 8.04000000000000e+00 Ni 1.00500000000000e+01 8.04000000000000e+00 1.20600000000000e+01 Ni 1.00500000000000e+01 1.20600000000000e+01 4.02000000000000e+00 Ni 1.00500000000000e+01 1.20600000000000e+01 8.04000000000000e+00 Ni 1.00500000000000e+01 1.20600000000000e+01 1.20600000000000e+01 Ni 1.40700000000000e+01 4.02000000000000e+00 4.02000000000000e+00 Ni 1.40700000000000e+01 4.02000000000000e+00 8.04000000000000e+00 Ni 1.40700000000000e+01 4.02000000000000e+00 1.20600000000000e+01 Ni 1.40700000000000e+01 8.04000000000000e+00 4.02000000000000e+00 Ni 1.40700000000000e+01 8.04000000000000e+00 8.04000000000000e+00 Ni 1.40700000000000e+01 8.04000000000000e+00 1.20600000000000e+01 Ni 1.40700000000000e+01 1.20600000000000e+01 4.02000000000000e+00 Ni 1.40700000000000e+01 1.20600000000000e+01 8.04000000000000e+00 Ni 1.40700000000000e+01 1.20600000000000e+01 1.20600000000000e+01 Ni 4.02000000000000e+00 2.01000000000000e+00 4.02000000000000e+00 Ni 4.02000000000000e+00 2.01000000000000e+00 8.04000000000000e+00 Ni 4.02000000000000e+00 2.01000000000000e+00 1.20600000000000e+01 Ni 4.02000000000000e+00 6.03000000000000e+00 4.02000000000000e+00 Ni 4.02000000000000e+00 6.03000000000000e+00 8.04000000000000e+00 Ni 4.02000000000000e+00 6.03000000000000e+00 1.20600000000000e+01 Ni 4.02000000000000e+00 1.00500000000000e+01 4.02000000000000e+00 Ni 4.02000000000000e+00 1.00500000000000e+01 8.04000000000000e+00 Ni 4.02000000000000e+00 1.00500000000000e+01 1.20600000000000e+01 Ni 4.02000000000000e+00 1.40700000000000e+01 4.02000000000000e+00 Ni 4.02000000000000e+00 1.40700000000000e+01 8.04000000000000e+00 Ni 4.02000000000000e+00 1.40700000000000e+01 1.20600000000000e+01 Ni 8.04000000000000e+00 2.01000000000000e+00 4.02000000000000e+00 Ni 8.04000000000000e+00 2.01000000000000e+00 8.04000000000000e+00 Ni 8.04000000000000e+00 2.01000000000000e+00 1.20600000000000e+01 Ni 8.04000000000000e+00 6.03000000000000e+00 4.02000000000000e+00 Ni 8.04000000000000e+00 6.03000000000000e+00 8.04000000000000e+00 Ni 8.04000000000000e+00 6.03000000000000e+00 1.20600000000000e+01 Ni 8.04000000000000e+00 1.00500000000000e+01 4.02000000000000e+00 Ni 8.04000000000000e+00 1.00500000000000e+01 8.04000000000000e+00 Ni 8.04000000000000e+00 1.00500000000000e+01 1.20600000000000e+01 Ni 8.04000000000000e+00 1.40700000000000e+01 4.02000000000000e+00 Ni 8.04000000000000e+00 1.40700000000000e+01 8.04000000000000e+00 Ni 8.04000000000000e+00 1.40700000000000e+01 1.20600000000000e+01 Ni 1.20600000000000e+01 2.01000000000000e+00 4.02000000000000e+00 Ni 1.20600000000000e+01 2.01000000000000e+00 8.04000000000000e+00 Ni 1.20600000000000e+01 2.01000000000000e+00 1.20600000000000e+01 Ni 1.20600000000000e+01 6.03000000000000e+00 4.02000000000000e+00 Ni 1.20600000000000e+01 6.03000000000000e+00 8.04000000000000e+00 Ni 1.20600000000000e+01 6.03000000000000e+00 1.20600000000000e+01 Ni 1.20600000000000e+01 1.00500000000000e+01 4.02000000000000e+00 Ni 1.20600000000000e+01 1.00500000000000e+01 8.04000000000000e+00 Ni 1.20600000000000e+01 1.00500000000000e+01 1.20600000000000e+01 Ni 1.20600000000000e+01 1.40700000000000e+01 4.02000000000000e+00 Ni 1.20600000000000e+01 1.40700000000000e+01 8.04000000000000e+00 Ni 1.20600000000000e+01 1.40700000000000e+01 1.20600000000000e+01 Ni 2.01000000000000e+00 2.01000000000000e+00 2.01000000000000e+00 Au 2.01000000000000e+00 2.01000000000000e+00 6.03000000000000e+00 Au 2.01000000000000e+00 2.01000000000000e+00 1.00500000000000e+01 Au 2.01000000000000e+00 2.01000000000000e+00 1.40700000000000e+01 Au 2.01000000000000e+00 6.03000000000000e+00 2.01000000000000e+00 Au 2.01000000000000e+00 6.03000000000000e+00 6.03000000000000e+00 Au 2.01000000000000e+00 6.03000000000000e+00 1.00500000000000e+01 Au 2.01000000000000e+00 6.03000000000000e+00 1.40700000000000e+01 Au 2.01000000000000e+00 1.00500000000000e+01 2.01000000000000e+00 Au 2.01000000000000e+00 1.00500000000000e+01 6.03000000000000e+00 Au 2.01000000000000e+00 1.00500000000000e+01 1.00500000000000e+01 Au 2.01000000000000e+00 1.00500000000000e+01 1.40700000000000e+01 Au 2.01000000000000e+00 1.40700000000000e+01 2.01000000000000e+00 Au 2.01000000000000e+00 1.40700000000000e+01 6.03000000000000e+00 Au 2.01000000000000e+00 1.40700000000000e+01 1.00500000000000e+01 Au 2.01000000000000e+00 1.40700000000000e+01 1.40700000000000e+01 Au 6.03000000000000e+00 2.01000000000000e+00 2.01000000000000e+00 Au 6.03000000000000e+00 2.01000000000000e+00 6.03000000000000e+00 Au 6.03000000000000e+00 2.01000000000000e+00 1.00500000000000e+01 Au 6.03000000000000e+00 2.01000000000000e+00 1.40700000000000e+01 Au 6.03000000000000e+00 6.03000000000000e+00 2.01000000000000e+00 Au 6.03000000000000e+00 6.03000000000000e+00 6.03000000000000e+00 Au 6.03000000000000e+00 6.03000000000000e+00 1.00500000000000e+01 Au 6.03000000000000e+00 6.03000000000000e+00 1.40700000000000e+01 Au 6.03000000000000e+00 1.00500000000000e+01 2.01000000000000e+00 Au 6.03000000000000e+00 1.00500000000000e+01 6.03000000000000e+00 Au 6.03000000000000e+00 1.00500000000000e+01 1.00500000000000e+01 Au 6.03000000000000e+00 1.00500000000000e+01 1.40700000000000e+01 Au 6.03000000000000e+00 1.40700000000000e+01 2.01000000000000e+00 Au 6.03000000000000e+00 1.40700000000000e+01 6.03000000000000e+00 Au 6.03000000000000e+00 1.40700000000000e+01 1.00500000000000e+01 Au 6.03000000000000e+00 1.40700000000000e+01 1.40700000000000e+01 Au 1.00500000000000e+01 2.01000000000000e+00 2.01000000000000e+00 Au 1.00500000000000e+01 2.01000000000000e+00 6.03000000000000e+00 Au 1.00500000000000e+01 2.01000000000000e+00 1.00500000000000e+01 Au 1.00500000000000e+01 2.01000000000000e+00 1.40700000000000e+01 Au 1.00500000000000e+01 6.03000000000000e+00 2.01000000000000e+00 Au 1.00500000000000e+01 6.03000000000000e+00 6.03000000000000e+00 Au 1.00500000000000e+01 6.03000000000000e+00 1.00500000000000e+01 Au 1.00500000000000e+01 6.03000000000000e+00 1.40700000000000e+01 Au 1.00500000000000e+01 1.00500000000000e+01 2.01000000000000e+00 Au 1.00500000000000e+01 1.00500000000000e+01 6.03000000000000e+00 Au 1.00500000000000e+01 1.00500000000000e+01 1.00500000000000e+01 Au 1.00500000000000e+01 1.00500000000000e+01 1.40700000000000e+01 Au 1.00500000000000e+01 1.40700000000000e+01 2.01000000000000e+00 Au 1.00500000000000e+01 1.40700000000000e+01 6.03000000000000e+00 Au 1.00500000000000e+01 1.40700000000000e+01 1.00500000000000e+01 Au 1.00500000000000e+01 1.40700000000000e+01 1.40700000000000e+01 Au 1.40700000000000e+01 2.01000000000000e+00 2.01000000000000e+00 Au 1.40700000000000e+01 2.01000000000000e+00 6.03000000000000e+00 Au 1.40700000000000e+01 2.01000000000000e+00 1.00500000000000e+01 Au 1.40700000000000e+01 2.01000000000000e+00 1.40700000000000e+01 Au 1.40700000000000e+01 6.03000000000000e+00 2.01000000000000e+00 Au 1.40700000000000e+01 6.03000000000000e+00 6.03000000000000e+00 Au 1.40700000000000e+01 6.03000000000000e+00 1.00500000000000e+01 Au 1.40700000000000e+01 6.03000000000000e+00 1.40700000000000e+01 Au 1.40700000000000e+01 1.00500000000000e+01 2.01000000000000e+00 Au 1.40700000000000e+01 1.00500000000000e+01 6.03000000000000e+00 Au 1.40700000000000e+01 1.00500000000000e+01 1.00500000000000e+01 Au 1.40700000000000e+01 1.00500000000000e+01 1.40700000000000e+01 Au 1.40700000000000e+01 1.40700000000000e+01 2.01000000000000e+00 Au 1.40700000000000e+01 1.40700000000000e+01 6.03000000000000e+00 Au 1.40700000000000e+01 1.40700000000000e+01 1.00500000000000e+01 Au 1.40700000000000e+01 1.40700000000000e+01 1.40700000000000e+01 Au """ def test_v_sim(): fname = 'demo.ascii' copy = 'demo2.ascii' with open(fname, 'w') as fd: fd.write(datafile) atoms = read(fname, format='v-sim') atoms.write(copy) atoms2 = read(copy) tol = 1e-6 assert sum(abs((atoms.positions - atoms2.positions).ravel())) < tol assert sum(abs((atoms.cell - atoms2.cell).ravel())) < tol