Merge pull request #277 from amcadmus/devel

fix bug in collect: set size should be equal to number of frames
deepmodeling · Jun 3, 2020 · 0ae4579 · 0ae4579
2 parents d09681a + 0b48c9c
commit 0ae4579
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/dpgen/collect/collect.py b/dpgen/collect/collect.py
@@ -78,7 +78,8 @@ def collect_data(target_folder, param_file, output,
     # dump iter data
     for kk in coll_data.keys():
         out_dir = 'sys.%s' % kk
-        coll_data[kk].to('deepmd/npy', os.path.join(output, out_dir))
+        nframes = coll_data[kk].get_nframes()
+        coll_data[kk].to('deepmd/npy', os.path.join(output, out_dir), set_size = nframes)
 
 def gen_collect(args):
     collect_data(args.JOB_DIR, args.parameter, args.OUTPUT,