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apply selection and scaling with current box after delta in jumps has been cached or calculated directly. this should fix using nojump on NPT simulations #6

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markusro merged 2 commits from fix/nojump_and_npt_caching into main 2025-08-19 12:55:44 +00:00
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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
delta = delta[selection, :]
delta = delta @ frame.box
delta = np.array(delta @ frame.box)
return frame - delta