diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py index 4d0e0aedb..a116e2162 100644 --- a/dpdata/plugins/ase.py +++ b/dpdata/plugins/ase.py @@ -1,8 +1,50 @@ from dpdata.format import Format +import numpy as np +try: + import ase.io + from ase.calculators.calculator import PropertyNotImplementedError +except ImportError: + pass @Format.register("ase/structure") class ASEStructureFormat(Format): + def from_labeled_system(self, data, **kwargs): + return data + + def from_multi_systems(self, file_name, begin=None, end=None, step=None, fmt='traj', **kwargs): + frames = ase.io.read(file_name, format=fmt, index=slice(begin, end, step)) + for atoms in frames: + symbols = atoms.get_chemical_symbols() + atom_names = list(set(symbols)) + atom_numbs = [symbols.count(symbol) for symbol in atom_names] + atom_types = np.array([atom_names.index(symbol) for symbol in symbols]).astype(int) + + cells = atoms.cell[:] + coords = atoms.get_positions() + try: + energies = atoms.get_potential_energy(force_consistent=True) + except PropertyNotImplementedError: + energies = atoms.get_potential_energy() + forces = atoms.get_forces() + info_dict = { + 'atom_names': atom_names, + 'atom_numbs': atom_numbs, + 'atom_types': atom_types, + 'cells': np.array([cells]).astype('float32'), + 'coords': np.array([coords]).astype('float32'), + 'energies': np.array([energies]).astype('float32'), + 'forces': np.array([forces]).astype('float32'), + 'orig': [0,0,0], + } + try: + stress = atoms.get_stress(False) + virials = np.array([-atoms.get_volume() * stress]).astype('float32') + info_dict['virials'] = virials + except PropertyNotImplementedError: + pass + yield info_dict + def to_system(self, data, **kwargs): ''' convert System to ASE Atom obj @@ -42,9 +84,10 @@ def to_labeled_system(self, data, *args, **kwargs): } if "virials" in data: # convert to GPa as this is ase convention - v_pref = 1 * 1e4 / 1.602176621e6 + # v_pref = 1 * 1e4 / 1.602176621e6 vol = structure.get_volume() - results['stress'] = data["virials"][ii] / (v_pref * vol) + # results['stress'] = data["virials"][ii] / (v_pref * vol) + results['stress'] = -data["virials"][ii] / vol structure.calc = SinglePointCalculator(structure, **results) structures.append(structure) diff --git a/dpdata/plugins/rdkit.py b/dpdata/plugins/rdkit.py index 20e5696b2..8c61b7e19 100644 --- a/dpdata/plugins/rdkit.py +++ b/dpdata/plugins/rdkit.py @@ -1,9 +1,9 @@ from dpdata.format import Format try: import rdkit.Chem + import dpdata.rdkit.utils except ModuleNotFoundError: pass -import dpdata.rdkit.utils @Format.register("mol") diff --git a/tests/ase/Al0He4O0/box.raw b/tests/ase/Al0He4O0/box.raw new file mode 100644 index 000000000..1c2cfa7ae --- /dev/null +++ b/tests/ase/Al0He4O0/box.raw @@ -0,0 +1 @@ +1.788616180419921875e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 1.788616180419921875e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.788616180419921875e+00 diff --git a/tests/ase/Al0He4O0/coord.raw b/tests/ase/Al0He4O0/coord.raw new file mode 100644 index 000000000..099aaeb3f --- /dev/null +++ b/tests/ase/Al0He4O0/coord.raw @@ -0,0 +1 @@ +0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 8.943080902099609375e-01 8.943080902099609375e-01 8.943080902099609375e-01 0.000000000000000000e+00 8.943080902099609375e-01 8.943080902099609375e-01 8.943080902099609375e-01 0.000000000000000000e+00 diff --git a/tests/ase/Al0He4O0/energy.raw b/tests/ase/Al0He4O0/energy.raw new file mode 100644 index 000000000..a69c02cea --- /dev/null +++ b/tests/ase/Al0He4O0/energy.raw @@ -0,0 +1 @@ +2.139448547363281250e+01 diff --git a/tests/ase/Al0He4O0/force.raw b/tests/ase/Al0He4O0/force.raw new file mode 100644 index 000000000..c779ad975 --- /dev/null +++ b/tests/ase/Al0He4O0/force.raw @@ -0,0 +1 @@ +0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 diff --git a/tests/ase/Al0He4O0/type.raw b/tests/ase/Al0He4O0/type.raw new file mode 100644 index 000000000..98fb6a686 --- /dev/null +++ b/tests/ase/Al0He4O0/type.raw @@ -0,0 +1,4 @@ +1 +1 +1 +1 diff --git a/tests/ase/Al0He4O0/type_map.raw b/tests/ase/Al0He4O0/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al0He4O0/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al0He4O0/virial.raw b/tests/ase/Al0He4O0/virial.raw new file mode 100644 index 000000000..f545fc7a6 --- /dev/null +++ b/tests/ase/Al0He4O0/virial.raw @@ -0,0 +1 @@ +3.571599960327148438e+01 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 3.571599960327148438e+01 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 3.571599960327148438e+01 diff --git a/tests/ase/Al2He1O3/box.raw b/tests/ase/Al2He1O3/box.raw new file mode 100644 index 000000000..0dd4e0493 --- /dev/null +++ b/tests/ase/Al2He1O3/box.raw @@ -0,0 +1 @@ +2.135493040084838867e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.135493040084838867e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.186914920806884766e+00 diff --git a/tests/ase/Al2He1O3/coord.raw b/tests/ase/Al2He1O3/coord.raw new file mode 100644 index 000000000..9ba95bb20 --- /dev/null +++ b/tests/ase/Al2He1O3/coord.raw @@ -0,0 +1 @@ +0.000000000000000000e+00 1.067746520042419434e+00 3.076044321060180664e+00 1.067746520042419434e+00 0.000000000000000000e+00 1.110870838165283203e+00 0.000000000000000000e+00 1.067746520042419434e+00 1.504464030265808105e+00 1.067746520042419434e+00 0.000000000000000000e+00 2.682451248168945312e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.067746520042419434e+00 1.067746520042419434e+00 0.000000000000000000e+00 diff --git a/tests/ase/Al2He1O3/energy.raw b/tests/ase/Al2He1O3/energy.raw new file mode 100644 index 000000000..1448560ec --- /dev/null +++ b/tests/ase/Al2He1O3/energy.raw @@ -0,0 +1 @@ +7.120063781738281250e+00 diff --git a/tests/ase/Al2He1O3/force.raw b/tests/ase/Al2He1O3/force.raw new file mode 100644 index 000000000..801af6a85 --- /dev/null +++ b/tests/ase/Al2He1O3/force.raw @@ -0,0 +1 @@ +0.000000000000000000e+00 -0.000000000000000000e+00 5.984949879348278046e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -5.984949879348278046e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.094419974833726883e-03 0.000000000000000000e+00 -0.000000000000000000e+00 1.094419974833726883e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 diff --git a/tests/ase/Al2He1O3/type.raw b/tests/ase/Al2He1O3/type.raw new file mode 100644 index 000000000..a746dc27c --- /dev/null +++ b/tests/ase/Al2He1O3/type.raw @@ -0,0 +1,6 @@ +0 +0 +2 +2 +2 +1 diff --git a/tests/ase/Al2He1O3/type_map.raw b/tests/ase/Al2He1O3/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al2He1O3/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al2He1O3/virial.raw b/tests/ase/Al2He1O3/virial.raw new file mode 100644 index 000000000..06d363694 --- /dev/null +++ b/tests/ase/Al2He1O3/virial.raw @@ -0,0 +1 @@ +1.191624069213867188e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.191624069213867188e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.191954650878906250e+02 diff --git a/tests/ase/Al2He2O3/box.raw b/tests/ase/Al2He2O3/box.raw new file mode 100644 index 000000000..6fc227ce1 --- /dev/null +++ b/tests/ase/Al2He2O3/box.raw @@ -0,0 +1 @@ +2.112426519393920898e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.112426519393920898e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.532261371612548828e+00 diff --git a/tests/ase/Al2He2O3/coord.raw b/tests/ase/Al2He2O3/coord.raw new file mode 100644 index 000000000..3ab019b57 --- /dev/null +++ b/tests/ase/Al2He2O3/coord.raw @@ -0,0 +1 @@ +1.056213259696960449e+00 0.000000000000000000e+00 3.524897336959838867e+00 0.000000000000000000e+00 1.056213259696960449e+00 1.007363915443420410e+00 0.000000000000000000e+00 1.056213259696960449e+00 3.951782226562500000e+00 1.056213259696960449e+00 0.000000000000000000e+00 5.804791450500488281e-01 1.056213259696960449e+00 1.056213259696960449e+00 2.266130685806274414e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.765460729598999023e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.766800761222839355e+00 diff --git a/tests/ase/Al2He2O3/energy.raw b/tests/ase/Al2He2O3/energy.raw new file mode 100644 index 000000000..2de782b3b --- /dev/null +++ b/tests/ase/Al2He2O3/energy.raw @@ -0,0 +1 @@ +1.523625087738037109e+01 diff --git a/tests/ase/Al2He2O3/force.raw b/tests/ase/Al2He2O3/force.raw new file mode 100644 index 000000000..32a6717f7 --- /dev/null +++ b/tests/ase/Al2He2O3/force.raw @@ -0,0 +1 @@ +-0.000000000000000000e+00 0.000000000000000000e+00 -3.494409844279289246e-02 -0.000000000000000000e+00 0.000000000000000000e+00 3.494409844279289246e-02 0.000000000000000000e+00 -0.000000000000000000e+00 5.892459768801927567e-03 -0.000000000000000000e+00 0.000000000000000000e+00 -5.892459768801927567e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -3.176331147551536560e-02 -0.000000000000000000e+00 0.000000000000000000e+00 3.176331147551536560e-02 diff --git a/tests/ase/Al2He2O3/type.raw b/tests/ase/Al2He2O3/type.raw new file mode 100644 index 000000000..1bdb31a6d --- /dev/null +++ b/tests/ase/Al2He2O3/type.raw @@ -0,0 +1,7 @@ +0 +0 +2 +2 +2 +1 +1 diff --git a/tests/ase/Al2He2O3/type_map.raw b/tests/ase/Al2He2O3/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al2He2O3/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al2He2O3/virial.raw b/tests/ase/Al2He2O3/virial.raw new file mode 100644 index 000000000..7b4528dca --- /dev/null +++ b/tests/ase/Al2He2O3/virial.raw @@ -0,0 +1 @@ +1.301424865722656250e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.301424865722656250e+02 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 1.302110748291015625e+02 diff --git a/tests/ase/Al4He0O6/box.raw b/tests/ase/Al4He0O6/box.raw new file mode 100644 index 000000000..a140d8d2d --- /dev/null +++ b/tests/ase/Al4He0O6/box.raw @@ -0,0 +1 @@ +4.173882961273193359e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.173882961273193359e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 2.022009849548339844e+00 diff --git a/tests/ase/Al4He0O6/coord.raw b/tests/ase/Al4He0O6/coord.raw new file mode 100644 index 000000000..ff96cb97f --- /dev/null +++ b/tests/ase/Al4He0O6/coord.raw @@ -0,0 +1 @@ +1.404912114143371582e+00 6.820294260978698730e-01 0.000000000000000000e+00 2.768970966339111328e+00 3.491853713989257812e+00 0.000000000000000000e+00 3.491853713989257812e+00 1.404912114143371582e+00 0.000000000000000000e+00 6.820294260978698730e-01 2.768970966339111328e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.086941480636596680e+00 2.086941480636596680e+00 0.000000000000000000e+00 5.964247584342956543e-01 1.490516781806945801e+00 1.011004924774169922e+00 3.577458381652832031e+00 2.683366298675537109e+00 1.011004924774169922e+00 2.683366298675537109e+00 5.964247584342956543e-01 1.011004924774169922e+00 1.490516781806945801e+00 3.577458381652832031e+00 1.011004924774169922e+00 diff --git a/tests/ase/Al4He0O6/energy.raw b/tests/ase/Al4He0O6/energy.raw new file mode 100644 index 000000000..7f6e2ccea --- /dev/null +++ b/tests/ase/Al4He0O6/energy.raw @@ -0,0 +1 @@ +6.301936626434326172e+00 diff --git a/tests/ase/Al4He0O6/force.raw b/tests/ase/Al4He0O6/force.raw new file mode 100644 index 000000000..8dfe8fb51 --- /dev/null +++ b/tests/ase/Al4He0O6/force.raw @@ -0,0 +1 @@ +2.875999962270725518e-05 -2.875999962270725518e-05 0.000000000000000000e+00 -2.875999962270725518e-05 2.875999962270725518e-05 -0.000000000000000000e+00 2.875999962270725518e-05 2.875999962270725518e-05 -0.000000000000000000e+00 -2.875999962270725518e-05 -2.875999962270725518e-05 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 2.970299974549561739e-04 -2.970299974549561739e-04 0.000000000000000000e+00 -2.970299974549561739e-04 2.970299974549561739e-04 -0.000000000000000000e+00 2.970299974549561739e-04 2.970299974549561739e-04 -0.000000000000000000e+00 -2.970299974549561739e-04 -2.970299974549561739e-04 -0.000000000000000000e+00 diff --git a/tests/ase/Al4He0O6/type.raw b/tests/ase/Al4He0O6/type.raw new file mode 100644 index 000000000..c2b5930e2 --- /dev/null +++ b/tests/ase/Al4He0O6/type.raw @@ -0,0 +1,10 @@ +0 +0 +0 +0 +2 +2 +2 +2 +2 +2 diff --git a/tests/ase/Al4He0O6/type_map.raw b/tests/ase/Al4He0O6/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al4He0O6/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al4He0O6/virial.raw b/tests/ase/Al4He0O6/virial.raw new file mode 100644 index 000000000..ebcd872a0 --- /dev/null +++ b/tests/ase/Al4He0O6/virial.raw @@ -0,0 +1 @@ +2.198644256591796875e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.198644256591796875e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.198552703857421875e+02 diff --git a/tests/ase/Al4He2O6/box.raw b/tests/ase/Al4He2O6/box.raw new file mode 100644 index 000000000..cf3d0e99f --- /dev/null +++ b/tests/ase/Al4He2O6/box.raw @@ -0,0 +1 @@ +2.136028528213500977e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.136028528213500977e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 8.369077682495117188e+00 diff --git a/tests/ase/Al4He2O6/coord.raw b/tests/ase/Al4He2O6/coord.raw new file mode 100644 index 000000000..69d0e4e3d --- /dev/null +++ b/tests/ase/Al4He2O6/coord.raw @@ -0,0 +1 @@ +0.000000000000000000e+00 1.068014264106750488e+00 7.258388996124267578e+00 0.000000000000000000e+00 1.068014264106750488e+00 3.073850154876708984e+00 1.068014264106750488e+00 0.000000000000000000e+00 5.295227527618408203e+00 1.068014264106750488e+00 0.000000000000000000e+00 1.110688805580139160e+00 1.068014264106750488e+00 1.068014264106750488e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.184538841247558594e+00 1.068014264106750488e+00 0.000000000000000000e+00 2.681289672851562500e+00 1.068014264106750488e+00 0.000000000000000000e+00 6.865828514099121094e+00 0.000000000000000000e+00 1.068014264106750488e+00 1.503249287605285645e+00 0.000000000000000000e+00 1.068014264106750488e+00 5.687788009643554688e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.068014264106750488e+00 1.068014264106750488e+00 4.184538841247558594e+00 diff --git a/tests/ase/Al4He2O6/energy.raw b/tests/ase/Al4He2O6/energy.raw new file mode 100644 index 000000000..269a6560b --- /dev/null +++ b/tests/ase/Al4He2O6/energy.raw @@ -0,0 +1 @@ +1.423196506500244141e+01 diff --git a/tests/ase/Al4He2O6/force.raw b/tests/ase/Al4He2O6/force.raw new file mode 100644 index 000000000..f71e75c5f --- /dev/null +++ b/tests/ase/Al4He2O6/force.raw @@ -0,0 +1 @@ +0.000000000000000000e+00 -0.000000000000000000e+00 5.342210177332162857e-03 0.000000000000000000e+00 0.000000000000000000e+00 5.342210177332162857e-03 0.000000000000000000e+00 0.000000000000000000e+00 -5.342210177332162857e-03 0.000000000000000000e+00 -0.000000000000000000e+00 -5.342210177332162857e-03 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 -1.537600037408992648e-04 0.000000000000000000e+00 0.000000000000000000e+00 -1.537600037408992648e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 1.537600037408992648e-04 0.000000000000000000e+00 -0.000000000000000000e+00 1.537600037408992648e-04 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 diff --git a/tests/ase/Al4He2O6/type.raw b/tests/ase/Al4He2O6/type.raw new file mode 100644 index 000000000..549dba959 --- /dev/null +++ b/tests/ase/Al4He2O6/type.raw @@ -0,0 +1,12 @@ +0 +0 +0 +0 +2 +2 +2 +2 +2 +2 +1 +1 diff --git a/tests/ase/Al4He2O6/type_map.raw b/tests/ase/Al4He2O6/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al4He2O6/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al4He2O6/virial.raw b/tests/ase/Al4He2O6/virial.raw new file mode 100644 index 000000000..31e045359 --- /dev/null +++ b/tests/ase/Al4He2O6/virial.raw @@ -0,0 +1 @@ +2.383106689453125000e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.383106689453125000e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.383734436035156250e+02 diff --git a/tests/ase/Al4He4O6/box.raw b/tests/ase/Al4He4O6/box.raw new file mode 100644 index 000000000..09f5c24e6 --- /dev/null +++ b/tests/ase/Al4He4O6/box.raw @@ -0,0 +1 @@ +9.089818954467773438e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.039563894271850586e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 2.182924032211303711e+00 diff --git a/tests/ase/Al4He4O6/coord.raw b/tests/ase/Al4He4O6/coord.raw new file mode 100644 index 000000000..f39409ec9 --- /dev/null +++ b/tests/ase/Al4He4O6/coord.raw @@ -0,0 +1 @@ +1.261015295982360840e+00 1.019781947135925293e+00 0.000000000000000000e+00 7.828803539276123047e+00 1.019781947135925293e+00 0.000000000000000000e+00 5.805924892425537109e+00 0.000000000000000000e+00 1.091462016105651855e+00 3.283894300460815430e+00 0.000000000000000000e+00 1.091462016105651855e+00 1.695454597473144531e+00 0.000000000000000000e+00 1.091462016105651855e+00 7.394364356994628906e+00 0.000000000000000000e+00 1.091462016105651855e+00 6.240364074707031250e+00 1.019781947135925293e+00 0.000000000000000000e+00 2.849454879760742188e+00 1.019781947135925293e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.544909477233886719e+00 1.019781947135925293e+00 1.091462016105651855e+00 5.058973431587219238e-01 1.019781947135925293e+00 1.091462016105651855e+00 8.583921432495117188e+00 1.019781947135925293e+00 1.091462016105651855e+00 5.050806999206542969e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.039011955261230469e+00 0.000000000000000000e+00 0.000000000000000000e+00 diff --git a/tests/ase/Al4He4O6/energy.raw b/tests/ase/Al4He4O6/energy.raw new file mode 100644 index 000000000..0f696bb90 --- /dev/null +++ b/tests/ase/Al4He4O6/energy.raw @@ -0,0 +1 @@ +2.771809196472167969e+01 diff --git a/tests/ase/Al4He4O6/force.raw b/tests/ase/Al4He4O6/force.raw new file mode 100644 index 000000000..eda8d1a74 --- /dev/null +++ b/tests/ase/Al4He4O6/force.raw @@ -0,0 +1 @@ +-6.022209767252206802e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 6.022209767252206802e-03 0.000000000000000000e+00 -0.000000000000000000e+00 -6.022209767252206802e-03 0.000000000000000000e+00 -0.000000000000000000e+00 6.022209767252206802e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -5.043799756094813347e-04 0.000000000000000000e+00 -0.000000000000000000e+00 5.043799756094813347e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 -5.043799756094813347e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 5.043799756094813347e-04 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -8.150400244630873203e-04 0.000000000000000000e+00 0.000000000000000000e+00 8.150400244630873203e-04 0.000000000000000000e+00 0.000000000000000000e+00 -8.150400244630873203e-04 0.000000000000000000e+00 0.000000000000000000e+00 8.150400244630873203e-04 0.000000000000000000e+00 -0.000000000000000000e+00 diff --git a/tests/ase/Al4He4O6/type.raw b/tests/ase/Al4He4O6/type.raw new file mode 100644 index 000000000..795011225 --- /dev/null +++ b/tests/ase/Al4He4O6/type.raw @@ -0,0 +1,14 @@ +0 +0 +0 +0 +2 +2 +2 +2 +2 +2 +1 +1 +1 +1 diff --git a/tests/ase/Al4He4O6/type_map.raw b/tests/ase/Al4He4O6/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al4He4O6/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al4He4O6/virial.raw b/tests/ase/Al4He4O6/virial.raw new file mode 100644 index 000000000..48d261259 --- /dev/null +++ b/tests/ase/Al4He4O6/virial.raw @@ -0,0 +1 @@ +2.525679321289062500e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.525841827392578125e+02 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 2.526267852783203125e+02 diff --git a/tests/ase/Al8He0O12/box.raw b/tests/ase/Al8He0O12/box.raw new file mode 100644 index 000000000..47fc70e18 --- /dev/null +++ b/tests/ase/Al8He0O12/box.raw @@ -0,0 +1,3 @@ +2.090198278427124023e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.596745491027832031e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 5.257027149200439453e+00 +3.513541221618652344e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 4.043619632720947266e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 5.136579513549804688e+00 +5.884719848632812500e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.095690727233886719e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 5.781574249267578125e+00 diff --git a/tests/ase/Al8He0O12/coord.raw b/tests/ase/Al8He0O12/coord.raw new file mode 100644 index 000000000..99bd7a556 --- /dev/null +++ b/tests/ase/Al8He0O12/coord.raw @@ -0,0 +1,3 @@ +0.000000000000000000e+00 1.668517827987670898e+00 3.942770004272460938e+00 0.000000000000000000e+00 4.928227424621582031e+00 1.314256787300109863e+00 1.045099139213562012e+00 4.966890811920166016e+00 3.942770004272460938e+00 1.045099139213562012e+00 1.629855036735534668e+00 1.314256787300109863e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.628513574600219727e+00 1.045099139213562012e+00 3.298372745513916016e+00 0.000000000000000000e+00 1.045099139213562012e+00 3.298372745513916016e+00 2.628513574600219727e+00 0.000000000000000000e+00 6.067346096038818359e+00 3.942770004272460938e+00 0.000000000000000000e+00 5.293993353843688965e-01 1.314256787300109863e+00 1.045099139213562012e+00 2.768973112106323242e+00 3.942770004272460938e+00 1.045099139213562012e+00 3.827771902084350586e+00 1.314256787300109863e+00 0.000000000000000000e+00 2.308389186859130859e+00 2.258716344833374023e+00 0.000000000000000000e+00 4.288356304168701172e+00 2.998310565948486328e+00 0.000000000000000000e+00 4.288356304168701172e+00 4.887229919433593750e+00 0.000000000000000000e+00 2.308389186859130859e+00 3.697971701622009277e-01 1.045099139213562012e+00 5.606761932373046875e+00 2.258716344833374023e+00 1.045099139213562012e+00 9.899835586547851562e-01 2.998310565948486328e+00 1.045099139213562012e+00 9.899835586547851562e-01 4.887229919433593750e+00 1.045099139213562012e+00 5.606761932373046875e+00 3.697971701622009277e-01 +1.006908178329467773e+00 3.077576756477355957e-01 1.883177757263183594e+00 1.006908178329467773e+00 1.714052081108093262e+00 3.253401994705200195e+00 7.498624324798583984e-01 2.329567432403564453e+00 6.851120591163635254e-01 7.498624324798583984e-01 3.735861778259277344e+00 4.451467514038085938e+00 2.506633043289184570e+00 3.735861778259277344e+00 3.253401994705200195e+00 2.506633043289184570e+00 2.329567432403564453e+00 1.883177757263183594e+00 2.763678789138793945e+00 1.714052081108093262e+00 4.451467514038085938e+00 2.763678789138793945e+00 3.077576756477355957e-01 6.851120591163635254e-01 2.611442804336547852e-01 4.668943583965301514e-01 3.324968814849853516e+00 2.611442804336547852e-01 1.554915428161621094e+00 1.811610817909240723e+00 1.495626330375671387e+00 2.488704204559326172e+00 4.379900455474853516e+00 1.495626330375671387e+00 3.576725006103515625e+00 7.566789984703063965e-01 3.252396821975708008e+00 3.576725006103515625e+00 1.811610817909240723e+00 3.252396821975708008e+00 2.488704204559326172e+00 3.324968814849853516e+00 2.017914772033691406e+00 1.554915428161621094e+00 7.566789984703063965e-01 2.017914772033691406e+00 4.668943583965301514e-01 4.379900455474853516e+00 3.935343027114868164e-01 1.010904908180236816e+00 0.000000000000000000e+00 1.363236308097839355e+00 3.032714605331420898e+00 2.568289756774902344e+00 3.120006799697875977e+00 3.032714605331420898e+00 0.000000000000000000e+00 2.150304794311523438e+00 1.010904908180236816e+00 2.568289756774902344e+00 +4.733279228210449219e+00 5.239226818084716797e-01 2.918132305145263672e+00 1.151440620422363281e+00 1.571768045425415039e+00 2.863441944122314453e+00 4.093800544738769531e+00 1.571768045425415039e+00 2.734524570405483246e-02 1.790919303894042969e+00 5.239226818084716797e-01 5.754229068756103516e+00 5.783855915069580078e+00 5.239226818084716797e-01 1.090592145919799805e+00 1.008642315864562988e-01 1.571768045425415039e+00 4.690982341766357422e+00 3.043224096298217773e+00 1.571768045425415039e+00 3.981379270553588867e+00 2.841495752334594727e+00 5.239226818084716797e-01 1.800194978713989258e+00 4.264936923980712891e+00 5.239226818084716797e-01 1.190299510955810547e+00 1.619783043861389160e+00 1.571768045425415039e+00 4.591274738311767578e+00 4.562142848968505859e+00 1.571768045425415039e+00 4.081086635589599609e+00 1.322576999664306641e+00 5.239226818084716797e-01 1.700487494468688965e+00 2.903507947921752930e-01 5.239226818084716797e-01 3.610108613967895508e+00 5.594368934631347656e+00 1.571768045425415039e+00 2.171465635299682617e+00 2.652009010314941406e+00 1.571768045425415039e+00 7.193214297294616699e-01 3.232710838317871094e+00 5.239226818084716797e-01 5.062252998352050781e+00 2.246588468551635742e+00 5.239226818084716797e-01 3.231085300445556641e+00 3.638131618499755859e+00 1.571768045425415039e+00 2.550489187240600586e+00 6.957715749740600586e-01 1.571768045425415039e+00 3.402980566024780273e-01 5.188948154449462891e+00 5.239226818084716797e-01 5.441276073455810547e+00 diff --git a/tests/ase/Al8He0O12/energy.raw b/tests/ase/Al8He0O12/energy.raw new file mode 100644 index 000000000..1d390a1dd --- /dev/null +++ b/tests/ase/Al8He0O12/energy.raw @@ -0,0 +1,3 @@ +2.167917013168334961e+00 +8.369636535644531250e+00 +4.521768093109130859e+00 diff --git a/tests/ase/Al8He0O12/force.raw b/tests/ase/Al8He0O12/force.raw new file mode 100644 index 000000000..f3b22f207 --- /dev/null +++ b/tests/ase/Al8He0O12/force.raw @@ -0,0 +1,3 @@ +-0.000000000000000000e+00 9.234759956598281860e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -9.234759956598281860e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 9.234759956598281860e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -9.234759956598281860e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 -1.632460043765604496e-03 0.000000000000000000e+00 -0.000000000000000000e+00 1.632460043765604496e-03 -0.000000000000000000e+00 0.000000000000000000e+00 -1.632460043765604496e-03 0.000000000000000000e+00 0.000000000000000000e+00 1.632460043765604496e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.471129944548010826e-03 -2.920239930972456932e-03 -0.000000000000000000e+00 1.471129944548010826e-03 2.920239930972456932e-03 -0.000000000000000000e+00 1.471129944548010826e-03 -2.920239930972456932e-03 -0.000000000000000000e+00 -1.471129944548010826e-03 2.920239930972456932e-03 0.000000000000000000e+00 -1.471129944548010826e-03 -2.920239930972456932e-03 -0.000000000000000000e+00 1.471129944548010826e-03 2.920239930972456932e-03 0.000000000000000000e+00 1.471129944548010826e-03 -2.920239930972456932e-03 -0.000000000000000000e+00 -1.471129944548010826e-03 2.920239930972456932e-03 +-4.727719817310571671e-03 1.029870007187128067e-03 -6.256639957427978516e-03 -4.727719817310571671e-03 -1.029870007187128067e-03 6.256639957427978516e-03 4.727719817310571671e-03 1.029870007187128067e-03 6.256639957427978516e-03 4.727719817310571671e-03 -1.029870007187128067e-03 -6.256639957427978516e-03 4.727719817310571671e-03 -1.029870007187128067e-03 6.256639957427978516e-03 4.727719817310571671e-03 1.029870007187128067e-03 -6.256639957427978516e-03 -4.727719817310571671e-03 -1.029870007187128067e-03 -6.256639957427978516e-03 -4.727719817310571671e-03 1.029870007187128067e-03 6.256639957427978516e-03 3.756630001589655876e-03 -3.183260094374418259e-03 -4.435379989445209503e-03 3.756630001589655876e-03 3.183260094374418259e-03 4.435379989445209503e-03 -3.756630001589655876e-03 -3.183260094374418259e-03 4.435379989445209503e-03 -3.756630001589655876e-03 3.183260094374418259e-03 -4.435379989445209503e-03 -3.756630001589655876e-03 3.183260094374418259e-03 4.435379989445209503e-03 -3.756630001589655876e-03 -3.183260094374418259e-03 -4.435379989445209503e-03 3.756630001589655876e-03 3.183260094374418259e-03 -4.435379989445209503e-03 3.756630001589655876e-03 -3.183260094374418259e-03 4.435379989445209503e-03 5.575359798967838287e-03 0.000000000000000000e+00 0.000000000000000000e+00 -5.575359798967838287e-03 0.000000000000000000e+00 0.000000000000000000e+00 -5.575359798967838287e-03 0.000000000000000000e+00 0.000000000000000000e+00 5.575359798967838287e-03 0.000000000000000000e+00 0.000000000000000000e+00 +2.228789962828159332e-03 0.000000000000000000e+00 3.865099861286580563e-04 -2.228789962828159332e-03 -0.000000000000000000e+00 -3.865099861286580563e-04 -2.228789962828159332e-03 0.000000000000000000e+00 3.865099861286580563e-04 2.228789962828159332e-03 -0.000000000000000000e+00 -3.865099861286580563e-04 -6.646499969065189362e-04 0.000000000000000000e+00 2.014819998294115067e-03 6.646499969065189362e-04 -0.000000000000000000e+00 -2.014819998294115067e-03 6.646499969065189362e-04 0.000000000000000000e+00 2.014819998294115067e-03 -6.646499969065189362e-04 -0.000000000000000000e+00 -2.014819998294115067e-03 -3.038049908354878426e-03 0.000000000000000000e+00 -1.452900032745674253e-04 3.038049908354878426e-03 0.000000000000000000e+00 1.452900032745674253e-04 3.038049908354878426e-03 -0.000000000000000000e+00 -1.452900032745674253e-04 -3.038049908354878426e-03 0.000000000000000000e+00 1.452900032745674253e-04 -6.240020040422677994e-03 0.000000000000000000e+00 1.114509999752044678e-03 6.240020040422677994e-03 -0.000000000000000000e+00 -1.114509999752044678e-03 6.240020040422677994e-03 0.000000000000000000e+00 1.114509999752044678e-03 -6.240020040422677994e-03 -0.000000000000000000e+00 -1.114509999752044678e-03 -4.761999880429357290e-04 0.000000000000000000e+00 2.767390105873346329e-03 4.761999880429357290e-04 -0.000000000000000000e+00 -2.767390105873346329e-03 4.761999880429357290e-04 0.000000000000000000e+00 2.767390105873346329e-03 -4.761999880429357290e-04 -0.000000000000000000e+00 -2.767390105873346329e-03 diff --git a/tests/ase/Al8He0O12/type.raw b/tests/ase/Al8He0O12/type.raw new file mode 100644 index 000000000..e3f28f0bb --- /dev/null +++ b/tests/ase/Al8He0O12/type.raw @@ -0,0 +1,20 @@ +0 +0 +0 +0 +0 +0 +0 +0 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 diff --git a/tests/ase/Al8He0O12/type_map.raw b/tests/ase/Al8He0O12/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al8He0O12/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al8He0O12/virial.raw b/tests/ase/Al8He0O12/virial.raw new file mode 100644 index 000000000..1d68b9e84 --- /dev/null +++ b/tests/ase/Al8He0O12/virial.raw @@ -0,0 +1,3 @@ +4.524200744628906250e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.524250183105468750e+02 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 4.524217529296875000e+02 +4.554637451171875000e+02 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 4.555127258300781250e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.555236816406250000e+02 +4.450151977539062500e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.450146179199218750e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.450577087402343750e+02 diff --git a/tests/ase/Al8He4O12/box.raw b/tests/ase/Al8He4O12/box.raw new file mode 100644 index 000000000..269cd0bcb --- /dev/null +++ b/tests/ase/Al8He4O12/box.raw @@ -0,0 +1 @@ +4.050394058227539062e+00 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 2.179566621780395508e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 8.567584037780761719e+00 diff --git a/tests/ase/Al8He4O12/coord.raw b/tests/ase/Al8He4O12/coord.raw new file mode 100644 index 000000000..05ce7dcf3 --- /dev/null +++ b/tests/ase/Al8He4O12/coord.raw @@ -0,0 +1 @@ +2.492326736450195312e+00 5.448916554450988770e-01 7.676981925964355469e+00 1.558067083358764648e+00 1.634675025939941406e+00 8.906016945838928223e-01 4.671297967433929443e-01 5.448916554450988770e-01 5.174393653869628906e+00 3.583264112472534180e+00 1.634675025939941406e+00 3.393190145492553711e+00 3.422523498535156250e+00 5.448916554450988770e-01 2.366792917251586914e+00 2.653067350387573242e+00 1.634675025939941406e+00 6.650584697723388672e+00 2.577933549880981445e+00 5.448916554450988770e-01 5.816599130630493164e-01 3.497657299041748047e+00 1.634675025939941406e+00 4.865451812744140625e+00 5.527365803718566895e-01 5.448916554450988770e-01 3.702131986618041992e+00 1.472460389137268066e+00 1.634675025939941406e+00 7.985923767089843750e+00 8.131886832416057587e-03 1.634675025939941406e+00 9.508122801780700684e-01 2.017065048217773438e+00 5.448916554450988770e-01 5.234603881835937500e+00 2.033328771591186523e+00 1.634675025939941406e+00 3.332979440689086914e+00 1.397326469421386719e+00 5.448916554450988770e-01 1.916998863220214844e+00 6.278704404830932617e-01 1.634675025939941406e+00 6.200790882110595703e+00 4.042262077331542969e+00 5.448916554450988770e-01 7.616771221160888672e+00 9.006889462471008301e-01 5.448916554450988770e-01 3.527598381042480469e-01 1.124508023262023926e+00 1.634675025939941406e+00 4.636551856994628906e+00 2.925885915756225586e+00 5.448916554450988770e-01 3.931031942367553711e+00 3.149704933166503906e+00 1.634675025939941406e+00 8.214823722839355469e+00 2.575314521789550781e+00 1.634675025939941406e+00 1.760098338127136230e+00 3.500276327133178711e+00 5.448916554450988770e-01 6.043889999389648438e+00 5.501176714897155762e-01 1.634675025939941406e+00 2.523693561553955078e+00 1.475079298019409180e+00 5.448916554450988770e-01 6.807485103607177734e+00 diff --git a/tests/ase/Al8He4O12/energy.raw b/tests/ase/Al8He4O12/energy.raw new file mode 100644 index 000000000..d4be4259c --- /dev/null +++ b/tests/ase/Al8He4O12/energy.raw @@ -0,0 +1 @@ +3.221739959716796875e+01 diff --git a/tests/ase/Al8He4O12/force.raw b/tests/ase/Al8He4O12/force.raw new file mode 100644 index 000000000..e691cafbe --- /dev/null +++ b/tests/ase/Al8He4O12/force.raw @@ -0,0 +1 @@ +2.155289985239505768e-03 -0.000000000000000000e+00 1.191210001707077026e-03 -2.155289985239505768e-03 0.000000000000000000e+00 -1.191210001707077026e-03 2.155289985239505768e-03 -0.000000000000000000e+00 -1.191210001707077026e-03 -2.155289985239505768e-03 0.000000000000000000e+00 1.191210001707077026e-03 8.925640024244785309e-03 -0.000000000000000000e+00 2.661880105733871460e-03 -8.925640024244785309e-03 0.000000000000000000e+00 2.661880105733871460e-03 1.220100020873360336e-04 -0.000000000000000000e+00 6.450789980590343475e-03 -1.220100020873360336e-04 0.000000000000000000e+00 6.450789980590343475e-03 1.220100020873360336e-04 -0.000000000000000000e+00 -6.450789980590343475e-03 -1.220100020873360336e-04 0.000000000000000000e+00 -6.450789980590343475e-03 -1.644329982809722424e-03 0.000000000000000000e+00 -5.661769770085811615e-03 1.644329982809722424e-03 -0.000000000000000000e+00 -5.661769770085811615e-03 -1.644329982809722424e-03 0.000000000000000000e+00 5.661769770085811615e-03 8.925640024244785309e-03 -0.000000000000000000e+00 -2.661880105733871460e-03 -8.925640024244785309e-03 0.000000000000000000e+00 -2.661880105733871460e-03 1.644329982809722424e-03 -0.000000000000000000e+00 5.661769770085811615e-03 -4.656509961932897568e-03 0.000000000000000000e+00 5.459589883685112000e-03 4.656509961932897568e-03 -0.000000000000000000e+00 5.459589883685112000e-03 -4.656509961932897568e-03 0.000000000000000000e+00 -5.459589883685112000e-03 4.656509961932897568e-03 -0.000000000000000000e+00 -5.459589883685112000e-03 -5.256969947367906570e-03 0.000000000000000000e+00 6.212740205228328705e-03 5.256969947367906570e-03 -0.000000000000000000e+00 6.212740205228328705e-03 -5.256969947367906570e-03 0.000000000000000000e+00 -6.212740205228328705e-03 5.256969947367906570e-03 -0.000000000000000000e+00 -6.212740205228328705e-03 diff --git a/tests/ase/Al8He4O12/type.raw b/tests/ase/Al8He4O12/type.raw new file mode 100644 index 000000000..79a7dc664 --- /dev/null +++ b/tests/ase/Al8He4O12/type.raw @@ -0,0 +1,24 @@ +1 +1 +1 +1 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +0 +0 +0 +0 +0 +0 +0 +0 diff --git a/tests/ase/Al8He4O12/type_map.raw b/tests/ase/Al8He4O12/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al8He4O12/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al8He4O12/virial.raw b/tests/ase/Al8He4O12/virial.raw new file mode 100644 index 000000000..dc66b7a1c --- /dev/null +++ b/tests/ase/Al8He4O12/virial.raw @@ -0,0 +1 @@ +4.721133728027343750e+02 -0.000000000000000000e+00 0.000000000000000000e+00 -0.000000000000000000e+00 4.720309753417968750e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 4.720950012207031250e+02 diff --git a/tests/ase/Al8He8O12/box.raw b/tests/ase/Al8He8O12/box.raw new file mode 100644 index 000000000..833b1d334 --- /dev/null +++ b/tests/ase/Al8He8O12/box.raw @@ -0,0 +1 @@ +2.073716640472412109e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 2.148596048355102539e+00 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.815893745422363281e+01 diff --git a/tests/ase/Al8He8O12/coord.raw b/tests/ase/Al8He8O12/coord.raw new file mode 100644 index 000000000..fcd672f69 --- /dev/null +++ b/tests/ase/Al8He8O12/coord.raw @@ -0,0 +1 @@ +1.036858320236206055e+00 0.000000000000000000e+00 8.582716941833496094e+00 0.000000000000000000e+00 1.074298024177551270e+00 1.766218566894531250e+01 1.036858320236206055e+00 0.000000000000000000e+00 4.048738479614257812e+00 0.000000000000000000e+00 1.074298024177551270e+00 1.312820720672607422e+01 1.036858320236206055e+00 0.000000000000000000e+00 6.991830348968505859e+00 0.000000000000000000e+00 1.074298024177551270e+00 1.607129859924316406e+01 1.036858320236206055e+00 0.000000000000000000e+00 2.459044933319091797e+00 0.000000000000000000e+00 1.074298024177551270e+00 1.153851413726806641e+01 0.000000000000000000e+00 1.074298024177551270e+00 6.568316936492919922e+00 1.036858320236206055e+00 0.000000000000000000e+00 1.564778614044189453e+01 0.000000000000000000e+00 1.074298024177551270e+00 2.028424739837646484e+00 1.036858320236206055e+00 0.000000000000000000e+00 1.110789394378662109e+01 0.000000000000000000e+00 1.074298024177551270e+00 8.152825355529785156e+00 1.036858320236206055e+00 0.000000000000000000e+00 1.723229408264160156e+01 0.000000000000000000e+00 1.074298024177551270e+00 3.616392612457275391e+00 1.036858320236206055e+00 0.000000000000000000e+00 1.269586181640625000e+01 0.000000000000000000e+00 0.000000000000000000e+00 9.845034599304199219e+00 1.036858320236206055e+00 1.074298024177551270e+00 7.655655741691589355e-01 0.000000000000000000e+00 0.000000000000000000e+00 5.309771060943603516e+00 1.036858320236206055e+00 1.074298024177551270e+00 1.438924026489257812e+01 0.000000000000000000e+00 0.000000000000000000e+00 2.623484730720520020e-01 1.036858320236206055e+00 1.074298024177551270e+00 9.341817855834960938e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.487674999237060547e+01 1.036858320236206055e+00 1.074298024177551270e+00 5.797281265258789062e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.387788391113281250e+01 1.036858320236206055e+00 1.074298024177551270e+00 4.798414707183837891e+00 0.000000000000000000e+00 0.000000000000000000e+00 1.269363284111022949e+00 1.036858320236206055e+00 1.074298024177551270e+00 1.034883213043212891e+01 diff --git a/tests/ase/Al8He8O12/energy.raw b/tests/ase/Al8He8O12/energy.raw new file mode 100644 index 000000000..bd16788fd --- /dev/null +++ b/tests/ase/Al8He8O12/energy.raw @@ -0,0 +1 @@ +5.600056838989257812e+01 diff --git a/tests/ase/Al8He8O12/force.raw b/tests/ase/Al8He8O12/force.raw new file mode 100644 index 000000000..f8d540a7f --- /dev/null +++ b/tests/ase/Al8He8O12/force.raw @@ -0,0 +1 @@ +-0.000000000000000000e+00 -0.000000000000000000e+00 7.867280393838882446e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 7.867280393838882446e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 3.381029935553669930e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 3.381029935553669930e-03 0.000000000000000000e+00 0.000000000000000000e+00 -2.675089985132217407e-03 -0.000000000000000000e+00 0.000000000000000000e+00 -2.675089985132217407e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 7.893400033935904503e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 7.893400033935904503e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 -6.859910208731889725e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -6.859910208731889725e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -6.611039862036705017e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -6.611039862036705017e-03 0.000000000000000000e+00 0.000000000000000000e+00 7.773000106681138277e-05 0.000000000000000000e+00 -0.000000000000000000e+00 7.773000106681138277e-05 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.071430044248700142e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.071430044248700142e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 4.912100266665220261e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 4.912100266665220261e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 4.011600103694945574e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 4.011600103694945574e-04 -0.000000000000000000e+00 -0.000000000000000000e+00 2.074619987979531288e-03 -0.000000000000000000e+00 0.000000000000000000e+00 2.074619987979531288e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.876299967989325523e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.876299967989325523e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 5.152570083737373352e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 5.152570083737373352e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.141160028055310249e-03 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.141160028055310249e-03 diff --git a/tests/ase/Al8He8O12/type.raw b/tests/ase/Al8He8O12/type.raw new file mode 100644 index 000000000..96922a7fe --- /dev/null +++ b/tests/ase/Al8He8O12/type.raw @@ -0,0 +1,28 @@ +0 +0 +0 +0 +2 +2 +2 +2 +0 +0 +0 +0 +2 +2 +2 +2 +2 +2 +2 +2 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/tests/ase/Al8He8O12/type_map.raw b/tests/ase/Al8He8O12/type_map.raw new file mode 100644 index 000000000..b25e54214 --- /dev/null +++ b/tests/ase/Al8He8O12/type_map.raw @@ -0,0 +1,3 @@ +Al +He +O diff --git a/tests/ase/Al8He8O12/virial.raw b/tests/ase/Al8He8O12/virial.raw new file mode 100644 index 000000000..89908573d --- /dev/null +++ b/tests/ase/Al8He8O12/virial.raw @@ -0,0 +1 @@ +5.049785766601562500e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 5.050623474121093750e+02 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 5.049291992187500000e+02 diff --git a/tests/ase/HeAlO.traj b/tests/ase/HeAlO.traj new file mode 100644 index 000000000..c3564ecfc Binary files /dev/null and b/tests/ase/HeAlO.traj differ diff --git a/tests/test_ase_traj.py b/tests/test_ase_traj.py new file mode 100644 index 000000000..43ecaa023 --- /dev/null +++ b/tests/test_ase_traj.py @@ -0,0 +1,32 @@ +import os +import numpy as np +import unittest +from context import dpdata +from comp_sys import CompLabeledSys, IsPBC + +class TestASEtraj1(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp (self) : + self.multi_systems = dpdata.MultiSystems.from_file('ase/HeAlO.traj', fmt='ase/structure') + self.system_1 = self.multi_systems.systems['Al0He4O0'] + self.system_2 = dpdata.LabeledSystem('ase/Al0He4O0', fmt='deepmd') + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + +class TestASEtraj1(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp (self) : + self.system_temp0 = dpdata.MultiSystems.from_file(file_name='ase/HeAlO.traj', fmt='ase/structure') + self.system_1 = self.system_temp0.systems['Al2He1O3'] # .sort_atom_types() + self.system_temp1 = dpdata.LabeledSystem('ase/Al2He1O3', fmt='deepmd') + self.system_temp2 = dpdata.LabeledSystem('ase/Al4He4O6', fmt='deepmd') + self.system_temp3 = dpdata.MultiSystems(self.system_temp2, self.system_temp1) + self.system_2 = self.system_temp3.systems['Al2He1O3'] + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + + +if __name__ == '__main__': + unittest.main()