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have to wrap delta with np.array to make sure it is ndarray and result stays CoordinateFrame

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robrobo
2025-08-14 16:33:37 +02:00
parent 492098fe01
commit 9ff3badab1
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