diff --git a/src/mdevaluate/pbc.py b/src/mdevaluate/pbc.py index 8b60721..b44f083 100644 --- a/src/mdevaluate/pbc.py +++ b/src/mdevaluate/pbc.py @@ -156,7 +156,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame: [m[i0 : abstep + 1].sum(axis=0) for m in reader.nojump_matrices] ).T ) - * frame.box.diagonal() + @ frame.box ) reader._nojump_cache[abstep] = delta @@ -173,7 +173,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame: ] ).T ) - * frame.box.diagonal() + @ frame.box ) return frame - delta