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Allow passing Phase instead of Symmetry #480

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hakonanes opened this issue Apr 7, 2024 · 5 comments
Open

Allow passing Phase instead of Symmetry #480

hakonanes opened this issue Apr 7, 2024 · 5 comments
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enhancement New feature or request

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@hakonanes
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As @CSSFrancis pointed out in #478 (comment), it may sometimes be simpler to pass a Phase with a point group set, rather than extracting the corresponding Symmetry, to functions like the sampling functions. Since a Phase only has one Symmetry, this should not be a problem.

I'm for this. What do other people think?

@hakonanes hakonanes added the enhancement New feature or request label Apr 7, 2024
@CSSFrancis
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@hakonanes Seems simple enough and would be a nice addition

@harripj
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harripj commented Apr 7, 2024

I think this would be a convenient addition to sampling.get_sample_reduced_fundamental. Would this also be applicable for other parts of the API?

@hakonanes
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That was my intention, yes,wherever it makes sense.

@hakonanes
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I'm not sure of the best implementation. Should we allow passing a Phase to functions with a point_group parameter? What about to the space_group parameter? Or should we replace these parameters with one which can be all these types? I haven't thought this through, but realize it requires some thought 🤔.

@harripj
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harripj commented Apr 11, 2024

Would it be enough to improve the docstrings and examples with an example extracting the point_group from a Phase object?

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