[ase-users] Bug in ASE package

[SHIBU MEHER]

Hello,
I found a bug in ase.lattice.hexagonal.find_direction.
Using the given code. Following error is occurring.
ValueError: not enough values to unpack (expected 4, got 3)

To correct replace the for loop with following chunk.
for obj in zip(directions,miller):
            if obj[1] is not None:
                a = obj[0][0]
                b = obj[0][1]
                c = obj[0][2]
                d = obj[1]
                if a + b + c != 0:
                    raise ValueError(
                        ("(%d,%d,%d,%d) is not a valid hexagonal Miller " +
                        "index, as the sum of the first three numbers " +
                        "should be zero.") % (a,b,c,d))
                x = 4*a + 2*b
                y = 2*a + 4*b
                z = 3*d
                obj[i] = (x,y,z)

Am I correct? This code now is working fine.

Sincerely,
Shibu Meher
Third-year undergraduate
School of Mineral, Metallurgical, and Material Engineering
IIT Bhubaneswar
Mobile no -
+919556142413, +918917529970


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09/05/20,
15:44:36

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