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The lambda_array argument to sire.Dynamics.current_potential_energy() doesn't seem to be working. For example:
mol = sr.load("merged.bss")[0] # Load any perturbable system
mol = mol.perturbation().link_to_reference()
d = mol.dynamics()
# This works fine:
d.current_potential_energy()
# This gives an error message:
d.current_potential_energy(lambda_values=[0.0,0.5,1.0])
gives this error message:
sire/mol/_dynamics.py:1929 in │
│ get_rest2_scale │
│ │
│ 1926 │ │ """ │
│ 1927 │ │ Return the current REST2 scaling factor. │
│ 1928 │ │ """ │
│ ❱ 1929 │ │ if self.is_null(): │
│ 1930 │ │ │ return None │
│ 1931 │ │ return self._d.get_rest2_scale() │
│ 1932 │
╰──────────────────────────────────────────────────────────────────────────────────────────────────╯
AttributeError: 'Dynamics' object has no attribute 'is_null'
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