diff --git a/MindSPONGE/src/sponge/data/export/h5md.py b/MindSPONGE/src/sponge/data/export/h5md.py index 9b6807136e7015c65f331595712e2019a08d6696..c9e87808ed40e106ea9807fd74290c648bafb50d 100644 --- a/MindSPONGE/src/sponge/data/export/h5md.py +++ b/MindSPONGE/src/sponge/data/export/h5md.py @@ -427,9 +427,10 @@ class H5MD: edges['value'].attrs['unit'] = self.units.length_unit_name.encode('ascii', 'ignore') else: pbc_box *= self.length_unit_scale - edges = group['box'].create_dataset('edges', data=pbc_box, dtype='float32', - compression=self.compression, - compression_opts=self.compression_opts) + edges = group['box'].create_group('edges') + edges.create_dataset('value', data=pbc_box, dtype='float32', + compression=self.compression, + compression_opts=self.compression_opts) edges.attrs['unit'] = self.units.length_unit_name.encode( 'ascii', 'ignore') return edges