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Issue with ASE calculator:
│ /data/fzills/miniconda3/envs/ips/lib/python3.10/site-packages/ase/calculators/singlepoint.py:25 │ │ in __init__ │ │ │ │ 22 │ │ Calculator.__init__(self) │ │ 23 │ │ self.results = {} │ │ 24 │ │ for property, value in results.items(): │ │ ❱ 25 │ │ │ assert property in all_properties, property AssertionError: energy_ensemble
This also includes forces_ensemble and probaly stress?
forces_ensemble
The text was updated successfully, but these errors were encountered:
kind:shallow
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Issue with ASE calculator:
This also includes
forces_ensemble
and probaly stress?The text was updated successfully, but these errors were encountered: