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Repetitions for grain boundary creation #155

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aazocar opened this issue Aug 6, 2024 · 2 comments
Open

Repetitions for grain boundary creation #155

aazocar opened this issue Aug 6, 2024 · 2 comments

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@aazocar
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aazocar commented Aug 6, 2024

When creating a grain boundary the repetition is not functional. For example:

System.create.defect.grain_boundary(axis=[1,-1,0], sigma=3, gb_plane=[1,1,-2],
                    element = 'Fe',
                     structure = 'bcc',
                     lattice_constant = 2.83441,
                     uc_a=2, uc_b=2,
                     repetitions=(1, 1, 2),
                     graph = kg
                     )
@srmnitc
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srmnitc commented Aug 6, 2024

Leave gb_code input as is, aimsgb input as in. Will have less functionality. Mode inbuilt should combine both, and have args which are common. Combine both features if possible.

@srmnitc
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srmnitc commented Aug 15, 2024

In #163, the functions have been modified to support all arguments of GBCode and AIMSGB as they are. Docstrings are also updated to explain what arguments are used with each, and what the args mean. We still need to implemented a 'combined' method.

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