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Bug: Inconsistent use of shift in square structure atomic positions #12

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coderabbitai bot opened this issue Nov 9, 2024 · 0 comments
Open

Bug: Inconsistent use of shift in square structure atomic positions #12

coderabbitai bot opened this issue Nov 9, 2024 · 0 comments

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@coderabbitai
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coderabbitai bot commented Nov 9, 2024

There is a bug in SIAB/data/structures.py within the square function. The first two atomic positions don't include the shift while the last two do, which could lead to incorrect structure generation.

This issue was discussed by @kirk0830 in PR #107: kirk0830#107 (comment)
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