diff --git a/dpdata/qe/traj.py b/dpdata/qe/traj.py index ab1a790b5..e27990cbe 100644 --- a/dpdata/qe/traj.py +++ b/dpdata/qe/traj.py @@ -205,6 +205,7 @@ def to_system_data(input_name, prefix, begin=0, step=1): data["cells"], tmp_steps = load_data( prefix + ".cel", 3, begin=begin, step=step, convert=length_convert ) + data["cells"] = np.transpose(data["cells"], (0, 2, 1)) if csteps != tmp_steps: csteps.append(None) tmp_steps.append(None) diff --git a/tests/qe.traj/traj6.cel b/tests/qe.traj/traj6.cel index bcba5c377..c2a735317 100644 --- a/tests/qe.traj/traj6.cel +++ b/tests/qe.traj/traj6.cel @@ -1,24 +1,24 @@ 195 -5.157620138324029213e+00 0 0 -8.882263018337732685e-02 5.782217839848955876e+00 0 -4.531494312205264219e-02 1.857154025688012577e-01 5.855553673164934025e+00 +5.157620138324029213e+00 8.882263018337732685e-02 4.531494312205264219e-02 +0 5.782217839848955876e+00 1.857154025688012577e-01 +0 0 5.855553673164934025e+00 200 -5.359985500701728967e+00 0 0 -3.585941820098031974e-01 5.317218997480877896e+00 0 -7.606780476053129902e-01 7.811107228901693622e-01 5.715864930517207121e+00 +5.359985500701728967e+00 3.585941820098031974e-01 7.606780476053129902e-01 +0 5.317218997480877896e+00 7.811107228901693622e-01 +0 0 5.715864930517207121e+00 201 -5.235484852416917079e+00 0 0 -5.612267823951659906e-01 5.640178212424978632e+00 0 -1.561235654197479228e-02 2.819721738692628765e-01 5.868536463888631260e+00 +5.235484852416917079e+00 5.612267823951659906e-01 1.561235654197479228e-02 +0 5.640178212424978632e+00 2.819721738692628765e-01 +0 0 5.868536463888631260e+00 202 -5.735200354152383717e+00 0 0 -8.818112752306928037e-02 5.003946763988647461e+00 0 -5.346029912365874992e-01 4.453576669882056693e-01 5.311832768820492490e+00 +5.735200354152383717e+00 8.818112752306928037e-02 5.346029912365874992e-01 +0 5.003946763988647461e+00 4.453576669882056693e-01 +0 0 5.311832768820492490e+00 203 -5.969007839117177916e+00 0 0 -7.974158979687617776e-02 5.086270090760550922e+00 0 -2.286579398249665163e-01 1.449088120223311904e-01 5.588188387987865546e+00 +5.969007839117177916e+00 7.974158979687617776e-02 2.286579398249665163e-01 +0 5.086270090760550922e+00 1.449088120223311904e-01 +0 0 5.588188387987865546e+00 204 -5.308510801020571712e+00 0 0 -3.076052782312116429e-01 5.279388982187173340e+00 0 -4.321921336152507731e-01 8.121110815096156399e-01 5.301664983741235737e+00 +5.308510801020571712e+00 3.076052782312116429e-01 4.321921336152507731e-01 +0 5.279388982187173340e+00 8.121110815096156399e-01 +0 0 5.301664983741235737e+00