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Update deep_eval.py
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deepmd/pt/infer/deep_eval.py

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Original file line numberDiff line numberDiff line change
@@ -117,6 +117,8 @@ def __init__(
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head = model_keys[0]
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if head is None and "Default" in model_keys:
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head = "Default"
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if head is None and "MP_traj_v024_alldata_mixu" in model_keys:
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head = "MP_traj_v024_alldata_mixu"
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assert (
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head is not None
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), f"Head must be set for multitask model! Available heads are: {model_keys}"

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