diff --git a/dpdata/abacus/md.py b/dpdata/abacus/md.py index ebef4d8b1..5b6a1730c 100644 --- a/dpdata/abacus/md.py +++ b/dpdata/abacus/md.py @@ -164,7 +164,7 @@ def get_frame (fname): atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines, inlines) # This coords is not to be used. dump_freq = get_coord_dump_freq(inlines = inlines) - ndump = int(os.popen("ls --l %s | grep 'md_pos_' | wc -l" %path_out).readlines()[0]) + ndump = int(os.popen("ls -l %s | grep 'md_pos_' | wc -l" %path_out).readlines()[0]) # number of dumped geometry files coords = get_coords_from_cif(ndump, dump_freq, atom_names, natoms, types, path_out, cell) @@ -185,6 +185,8 @@ def get_frame (fname): data['energies'] = energy data['forces'] = force data['virials'] = stress + if type(data['virials']) != np.ndarray: + del data['virials'] data['orig'] = np.zeros(3) return data