Fix MultiSystems loading of unlabeled data from deepmd/npy/mixed format #874
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The
dpdata.MultiSystems.from_file()
method withfmt="deepmd/npy/mixed"
was failing when attempting to load data that was dumped from systems without labels (i.e., regularSystem
objects instead ofLabeledSystem
objects). The error occurred because the code always tried to createLabeledSystem
objects which require "energies" data, but unlabeled systems don't have this data.Example of the issue:
Solution:
Modified
MultiSystems.from_fmt_obj()
to auto-detect whether loaded data contains labels by checking for the presence of required label fields (specifically "energies"). Whenlabeled=True
(the default), the method now:LabeledSystem
objects if labels are present,System
objects otherwiseThis approach maintains full backward compatibility while enabling unlabeled data to be loaded correctly. The existing
labeled=False
parameter continues to work as before.Testing:
test_deepmd_mixed_unlabeled.py
labeled=False
parameter still functions correctlyFixes #817.
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