From 46192f9c4ddac32932259f6f939535e2666e42fb Mon Sep 17 00:00:00 2001 From: dechin Date: Tue, 27 Aug 2024 11:33:26 +0000 Subject: [PATCH] Fix the pbc box write issue --- MindSPONGE/src/sponge/data/export/h5md.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/MindSPONGE/src/sponge/data/export/h5md.py b/MindSPONGE/src/sponge/data/export/h5md.py index 9b6807136..c9e87808e 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 -- Gitee