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|
"""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
|
