[ase-users] Bug in ASE package

[Ask Hjorth Larsen]

Dear Shibu,

Am Sa., 9. Mai 2020 um 21:55 Uhr schrieb SHIBU MEHER via ase-users <
ase-users at listserv.fysik.dtu.dk>:

> 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.
>

A bit more context would be beneficial here (unless someone else is an
expert in this particular function and confirms).

Do you have a small standalone example which should work, but fails due to
this error, and will work after applying this change?

(You're also more than welcome to add that example as a unittest and open a
merge request with the fix.)

Best regards
Ask
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