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correct ordering of properties (#55)
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orb_models/forcefield/calculator.py

Lines changed: 2 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -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:
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properties += ["energy", "free_energy"]
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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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