From a9e8aa6ccf85b988c2bd9a4ee6788cb260c71a47 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Wed, 3 Jun 2020 14:11:31 +0800 Subject: [PATCH] fix bug in deepmd/npy: error when size of energy is 1 --- dpdata/deepmd/comp.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py index ae6fb257a..3687d944e 100644 --- a/dpdata/deepmd/comp.py +++ b/dpdata/deepmd/comp.py @@ -36,11 +36,11 @@ def to_system_data(folder, if eners is not None: eners = np.reshape(eners, [nframes]) if labels: - if eners is not None and len(eners) > 0: + if eners is not None and eners.size > 0: all_eners.append(np.reshape(eners, [nframes])) - if forces is not None and len(forces) > 0: + if forces is not None and forces.size > 0: all_forces.append(np.reshape(forces, [nframes,-1,3])) - if virs is not None and len(virs) > 0: + if virs is not None and virs.size > 0: all_virs.append(np.reshape(virs, [nframes,3,3])) data['cells'] = np.concatenate(all_cells, axis = 0) data['coords'] = np.concatenate(all_coords, axis = 0)