[ase-users] Bug in ASE package

[Ask Hjorth Larsen]

Good to know it was solved (replying to list so others will know.  Please
always reply to list).

Am Di., 12. Mai 2020 um 05:07 Uhr schrieb SHIBU MEHER <sm58 at iitbbs.ac.in>:

> Dear Hjorth,
> It was my mistake. I was taking the directions as 3x3 matrix. It should by
> a 3x4 matrix. It is workin fine with 3x4 matrix. I realized just now. Sorry
> for inconvenience.
>
> Sincerely,
> Shibu Meher
>
>
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> 08:35:44
>
> On Sun, May 10, 2020 at 6:17 PM Ask Hjorth Larsen <asklarsen at gmail.com>
> wrote:
>
>> 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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