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Update system.py
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dpdata/system.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1256,7 +1256,7 @@ def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) :
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def check_System(data):
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keys={'atom_names','atom_numbs','cells','coords','orig','atom_types'}
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assert( isinstance(data,dict) )
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assert( set(data.keys())==keys )
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assert( keys.issubset(set(data.keys())) )
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if len(data['coords']) > 0 :
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assert( len(data['coords'][0])==len(data['atom_types'])==sum(data['atom_numbs']) )
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else :

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