diff --git a/deepmd/utils/data.py b/deepmd/utils/data.py index c75e312ad1..fa488f8a33 100644 --- a/deepmd/utils/data.py +++ b/deepmd/utils/data.py @@ -72,7 +72,7 @@ def __init__ (self, self.train_dirs = self.dirs[:-1] self.data_dict = {} # add box and coord - self.add('box', 9, must = True) + self.add('box', 9, must = self.pbc) self.add('coord', 3, atomic = True, must = True) # set counters self.set_count = 0