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1 parent 7e9d054 commit 9801090Copy full SHA for 9801090
orb_models/forcefield/calculator.py
@@ -41,12 +41,10 @@ def __init__(
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self.system_config = system_config
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self.brute_force_knn = brute_force_knn
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- # NOTE: we currently do not predict stress, but when we do,
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- # we should add it here and also update calculate() below.
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properties = []
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- if model.node_head is not None:
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- properties += ["energy", "free_energy"]
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if model.graph_head is not None:
+ properties += ["energy", "free_energy"]
+ if model.node_head is not None:
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properties += ["forces"]
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if model.stress_head is not None:
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properties += ["stress"]
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