Bug: Inconsistent use of shift in square structure atomic positions

abacusmodeling / ABACUS-orbitals

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

Open coderabbitai[bot] opened 2 weeks ago

coderabbitai[bot] commented 2 weeks ago

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: https://github.com/kirk0830/ABACUS-ORBGEN/pull/107#discussion_r1833754588