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fix customized data shape in deepmd/hdf5 #481

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Merged
wanghan-iapcm merged 1 commit into from
Jun 8, 2023
Merged

fix customized data shape in deepmd/hdf5 #481

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5 changes: 4 additions & 1 deletion dpdata/deepmd/hdf5.py
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Original file line number Diff line number Diff line change
Expand Up @@ -118,11 +118,14 @@ def to_system_data(
f"Shape of {dtype.name} is not (nframes, ...), but {dtype.shape}. This type of data will not converted from deepmd/hdf5 format."
)
continue
shape = [
natoms if xx == dpdata.system.Axis.NATOMS else xx for xx in dtype.shape[1:]
]

data_types[dtype.name] = {
"fn": dtype.name,
"labeled": True,
"shape": dtype.shape[1:],
"shape": shape,
"required": False,
}

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