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Merge branch 'fix/nojump_and_npt_caching' into feature/compatibility_robin

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robrobo
2025-08-14 16:35:12 +02:00
parent 0f47475f22 9ff3badab1
commit a0ca2d8657
1 changed files with 1 additions and 1 deletions
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src/mdevaluate/pbc.py
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@@ -163,7 +163,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame:
).T ).T
delta = delta[selection, :] delta = delta[selection, :]
delta = delta @ frame.box delta = np.array(delta @ frame.box)
return frame - delta return frame - delta