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starting to add caching to inertia moment calculation during the simu…
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…lation
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m-rauen committed Nov 26, 2024
1 parent b91e399 commit ca303e2
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3 changes: 2 additions & 1 deletion overreact/coords.py
Original file line number Diff line number Diff line change
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# TODO(schneiderfelipe): add types to this module
from __future__ import annotations
from functools import lru_cache

__all__ = ["find_point_group", "symmetry_number"]

Expand Down Expand Up @@ -1680,7 +1681,7 @@ def gyradius(atommasses, atomcoords, method="iupac"):
msg = f"unavailable method: '{method}'"
raise ValueError(msg)


@lru_cache()
def inertia(atommasses, atomcoords, align=True):
r"""Calculate primary moments and axes from the inertia tensor.
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