make forces optional #383
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make forces optional #383
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PythonFZ
reviewed
Jan 16, 2025
ipsuite/analysis/model/math.py
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| def force_decomposition(atom, mapping, key: str = "forces"): | ||
| def force_decomposition(atom, mapping, full_forces, key: str = "forces"): |
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can you default to full_forces: np.ndarray|None = None?
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