From cb6700040df27c09c39021cba3baa8532e6e3dc0 Mon Sep 17 00:00:00 2001
From: Gege Jun <141120108@smail.nju.edu.cn>
Date: Fri, 27 Aug 2021 18:14:31 +0800
Subject: [PATCH 1/2] add MultiSystem for ASE traj(or any other format can be
 read by ASE) fix bug(?) for ASE 'to_labeled_system'

---
 dpdata/plugins/ase.py | 43 +++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 41 insertions(+), 2 deletions(-)

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index 4d0e0aedb..f03a640a1 100644
--- a/dpdata/plugins/ase.py
+++ b/dpdata/plugins/ase.py
@@ -1,8 +1,46 @@
 from dpdata.format import Format
+import numpy as np
+try:
+    import ase.io
+except:
+    raise Exception('ASE module not installed')
 
 
 @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 = np.array([atoms.cell[:]]).astype('float32')
+            coords = np.array([atoms.get_positions()]).astype('float32')
+            energies = np.array([atoms.get_potential_energy(force_consistent=True)]).astype('float32')
+            forces = np.array([atoms.get_forces()]).astype('float32')
+            try:
+                stress = atoms.get_stress(False)
+                virials = np.array([-atoms.get_volume() * stress]).astype('float32')
+            except:
+                virials = np.zeros((1, 3, 3))
+            info_dict = {
+                'atom_names': atom_names,
+                'atom_numbs': atom_numbs,
+                'atom_types': atom_types,
+                'cells': cells,
+                'coords': coords,
+                'energies': energies,
+                'forces': forces,
+                'virials': virials, 
+                'orig': [0,0,0],
+            }
+            yield info_dict
+
     def to_system(self, data, **kwargs):
         '''
         convert System to ASE Atom obj
@@ -42,9 +80,10 @@ 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)

From de57e3161932aba7d8df4bda14dcc67a11f1af92 Mon Sep 17 00:00:00 2001
From: Gege Jun <141120108@smail.nju.edu.cn>
Date: Mon, 30 Aug 2021 16:27:45 +0800
Subject: [PATCH 2/2] add unittest add error type of exception

---
 dpdata/plugins/ase.py            |  34 +++++++++++++++++--------------
 dpdata/plugins/rdkit.py          |   2 +-
 tests/ase/Al0He4O0/box.raw       |   1 +
 tests/ase/Al0He4O0/coord.raw     |   1 +
 tests/ase/Al0He4O0/energy.raw    |   1 +
 tests/ase/Al0He4O0/force.raw     |   1 +
 tests/ase/Al0He4O0/type.raw      |   4 ++++
 tests/ase/Al0He4O0/type_map.raw  |   3 +++
 tests/ase/Al0He4O0/virial.raw    |   1 +
 tests/ase/Al2He1O3/box.raw       |   1 +
 tests/ase/Al2He1O3/coord.raw     |   1 +
 tests/ase/Al2He1O3/energy.raw    |   1 +
 tests/ase/Al2He1O3/force.raw     |   1 +
 tests/ase/Al2He1O3/type.raw      |   6 ++++++
 tests/ase/Al2He1O3/type_map.raw  |   3 +++
 tests/ase/Al2He1O3/virial.raw    |   1 +
 tests/ase/Al2He2O3/box.raw       |   1 +
 tests/ase/Al2He2O3/coord.raw     |   1 +
 tests/ase/Al2He2O3/energy.raw    |   1 +
 tests/ase/Al2He2O3/force.raw     |   1 +
 tests/ase/Al2He2O3/type.raw      |   7 +++++++
 tests/ase/Al2He2O3/type_map.raw  |   3 +++
 tests/ase/Al2He2O3/virial.raw    |   1 +
 tests/ase/Al4He0O6/box.raw       |   1 +
 tests/ase/Al4He0O6/coord.raw     |   1 +
 tests/ase/Al4He0O6/energy.raw    |   1 +
 tests/ase/Al4He0O6/force.raw     |   1 +
 tests/ase/Al4He0O6/type.raw      |  10 +++++++++
 tests/ase/Al4He0O6/type_map.raw  |   3 +++
 tests/ase/Al4He0O6/virial.raw    |   1 +
 tests/ase/Al4He2O6/box.raw       |   1 +
 tests/ase/Al4He2O6/coord.raw     |   1 +
 tests/ase/Al4He2O6/energy.raw    |   1 +
 tests/ase/Al4He2O6/force.raw     |   1 +
 tests/ase/Al4He2O6/type.raw      |  12 +++++++++++
 tests/ase/Al4He2O6/type_map.raw  |   3 +++
 tests/ase/Al4He2O6/virial.raw    |   1 +
 tests/ase/Al4He4O6/box.raw       |   1 +
 tests/ase/Al4He4O6/coord.raw     |   1 +
 tests/ase/Al4He4O6/energy.raw    |   1 +
 tests/ase/Al4He4O6/force.raw     |   1 +
 tests/ase/Al4He4O6/type.raw      |  14 +++++++++++++
 tests/ase/Al4He4O6/type_map.raw  |   3 +++
 tests/ase/Al4He4O6/virial.raw    |   1 +
 tests/ase/Al8He0O12/box.raw      |   3 +++
 tests/ase/Al8He0O12/coord.raw    |   3 +++
 tests/ase/Al8He0O12/energy.raw   |   3 +++
 tests/ase/Al8He0O12/force.raw    |   3 +++
 tests/ase/Al8He0O12/type.raw     |  20 ++++++++++++++++++
 tests/ase/Al8He0O12/type_map.raw |   3 +++
 tests/ase/Al8He0O12/virial.raw   |   3 +++
 tests/ase/Al8He4O12/box.raw      |   1 +
 tests/ase/Al8He4O12/coord.raw    |   1 +
 tests/ase/Al8He4O12/energy.raw   |   1 +
 tests/ase/Al8He4O12/force.raw    |   1 +
 tests/ase/Al8He4O12/type.raw     |  24 ++++++++++++++++++++++
 tests/ase/Al8He4O12/type_map.raw |   3 +++
 tests/ase/Al8He4O12/virial.raw   |   1 +
 tests/ase/Al8He8O12/box.raw      |   1 +
 tests/ase/Al8He8O12/coord.raw    |   1 +
 tests/ase/Al8He8O12/energy.raw   |   1 +
 tests/ase/Al8He8O12/force.raw    |   1 +
 tests/ase/Al8He8O12/type.raw     |  28 +++++++++++++++++++++++++
 tests/ase/Al8He8O12/type_map.raw |   3 +++
 tests/ase/Al8He8O12/virial.raw   |   1 +
 tests/ase/HeAlO.traj             | Bin 0 -> 14428 bytes
 tests/test_ase_traj.py           |  32 +++++++++++++++++++++++++++++
 67 files changed, 259 insertions(+), 16 deletions(-)
 create mode 100644 tests/ase/Al0He4O0/box.raw
 create mode 100644 tests/ase/Al0He4O0/coord.raw
 create mode 100644 tests/ase/Al0He4O0/energy.raw
 create mode 100644 tests/ase/Al0He4O0/force.raw
 create mode 100644 tests/ase/Al0He4O0/type.raw
 create mode 100644 tests/ase/Al0He4O0/type_map.raw
 create mode 100644 tests/ase/Al0He4O0/virial.raw
 create mode 100644 tests/ase/Al2He1O3/box.raw
 create mode 100644 tests/ase/Al2He1O3/coord.raw
 create mode 100644 tests/ase/Al2He1O3/energy.raw
 create mode 100644 tests/ase/Al2He1O3/force.raw
 create mode 100644 tests/ase/Al2He1O3/type.raw
 create mode 100644 tests/ase/Al2He1O3/type_map.raw
 create mode 100644 tests/ase/Al2He1O3/virial.raw
 create mode 100644 tests/ase/Al2He2O3/box.raw
 create mode 100644 tests/ase/Al2He2O3/coord.raw
 create mode 100644 tests/ase/Al2He2O3/energy.raw
 create mode 100644 tests/ase/Al2He2O3/force.raw
 create mode 100644 tests/ase/Al2He2O3/type.raw
 create mode 100644 tests/ase/Al2He2O3/type_map.raw
 create mode 100644 tests/ase/Al2He2O3/virial.raw
 create mode 100644 tests/ase/Al4He0O6/box.raw
 create mode 100644 tests/ase/Al4He0O6/coord.raw
 create mode 100644 tests/ase/Al4He0O6/energy.raw
 create mode 100644 tests/ase/Al4He0O6/force.raw
 create mode 100644 tests/ase/Al4He0O6/type.raw
 create mode 100644 tests/ase/Al4He0O6/type_map.raw
 create mode 100644 tests/ase/Al4He0O6/virial.raw
 create mode 100644 tests/ase/Al4He2O6/box.raw
 create mode 100644 tests/ase/Al4He2O6/coord.raw
 create mode 100644 tests/ase/Al4He2O6/energy.raw
 create mode 100644 tests/ase/Al4He2O6/force.raw
 create mode 100644 tests/ase/Al4He2O6/type.raw
 create mode 100644 tests/ase/Al4He2O6/type_map.raw
 create mode 100644 tests/ase/Al4He2O6/virial.raw
 create mode 100644 tests/ase/Al4He4O6/box.raw
 create mode 100644 tests/ase/Al4He4O6/coord.raw
 create mode 100644 tests/ase/Al4He4O6/energy.raw
 create mode 100644 tests/ase/Al4He4O6/force.raw
 create mode 100644 tests/ase/Al4He4O6/type.raw
 create mode 100644 tests/ase/Al4He4O6/type_map.raw
 create mode 100644 tests/ase/Al4He4O6/virial.raw
 create mode 100644 tests/ase/Al8He0O12/box.raw
 create mode 100644 tests/ase/Al8He0O12/coord.raw
 create mode 100644 tests/ase/Al8He0O12/energy.raw
 create mode 100644 tests/ase/Al8He0O12/force.raw
 create mode 100644 tests/ase/Al8He0O12/type.raw
 create mode 100644 tests/ase/Al8He0O12/type_map.raw
 create mode 100644 tests/ase/Al8He0O12/virial.raw
 create mode 100644 tests/ase/Al8He4O12/box.raw
 create mode 100644 tests/ase/Al8He4O12/coord.raw
 create mode 100644 tests/ase/Al8He4O12/energy.raw
 create mode 100644 tests/ase/Al8He4O12/force.raw
 create mode 100644 tests/ase/Al8He4O12/type.raw
 create mode 100644 tests/ase/Al8He4O12/type_map.raw
 create mode 100644 tests/ase/Al8He4O12/virial.raw
 create mode 100644 tests/ase/Al8He8O12/box.raw
 create mode 100644 tests/ase/Al8He8O12/coord.raw
 create mode 100644 tests/ase/Al8He8O12/energy.raw
 create mode 100644 tests/ase/Al8He8O12/force.raw
 create mode 100644 tests/ase/Al8He8O12/type.raw
 create mode 100644 tests/ase/Al8He8O12/type_map.raw
 create mode 100644 tests/ase/Al8He8O12/virial.raw
 create mode 100644 tests/ase/HeAlO.traj
 create mode 100644 tests/test_ase_traj.py

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index f03a640a1..a116e2162 100644
--- a/dpdata/plugins/ase.py
+++ b/dpdata/plugins/ase.py
@@ -2,8 +2,9 @@
 import numpy as np
 try:
     import ase.io
-except:
-    raise Exception('ASE module not installed')
+    from ase.calculators.calculator import PropertyNotImplementedError
+except ImportError:
+    pass
 
 
 @Format.register("ase/structure")
@@ -19,26 +20,29 @@ def from_multi_systems(self, file_name, begin=None, end=None, step=None, fmt='tr
             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 = np.array([atoms.cell[:]]).astype('float32')
-            coords = np.array([atoms.get_positions()]).astype('float32')
-            energies = np.array([atoms.get_potential_energy(force_consistent=True)]).astype('float32')
-            forces = np.array([atoms.get_forces()]).astype('float32')
+            cells = atoms.cell[:]
+            coords = atoms.get_positions()
             try:
-                stress = atoms.get_stress(False)
-                virials = np.array([-atoms.get_volume() * stress]).astype('float32')
-            except:
-                virials = np.zeros((1, 3, 3))
+                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': cells,
-                'coords': coords,
-                'energies': energies,
-                'forces': forces,
-                'virials': virials, 
+                '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):
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 0000000000000000000000000000000000000000..c3564ecfc87ee46eb1bfca6b89d6c1ab533cc43b
GIT binary patch
literal 14428
zcmd^Gd3;Sr`@e~7Btb$@lq+_U>+Fkdj(vMA6-!$p5)Dccm5`KFUA5B|wZ^{mMN!*Z
zR2SD$OJCZEt#+}sv?+-qLCSCLz2}*m%(++e$M3ISKA&Xn`Of!zXXe~9&pgjFlSuQ3
z!RFoxiLIjAMfOUL9Tq=m)QIFUW^*Z%^CwU*&-yz*toL@7!MG^;8-TCf{o3jJEsh%-
zG|x9LsFa7Ut_!HYFyM8~0pdS^H{LVR)^cHh2G>wOar;qA4@;N<zqq!-^4NoU2>4LK
zeRO&3Nc+S2-<3D$#8jMP>X_ndzzciMI=m#cng%+cpZK_-TKC`rMB_vK+kM()ZzaNq
zdMM$3D4{=4ub0-`KF8<oygHibLwyOj4S1A}0jGE+US^a#)VEjtI<$_7!mZG*j??|O
zdcsTUfRFwXrH7}+C#SqSA}PG7nT;@q$EL)`xR7w(!f_TR99O&-HwaVujY=LJA7OU=
zjmA|;qZ8w>hy~ZDhbO%go17dw#?I}>a`x(XlSc6zmJp@radx2*DesQL4Z7t=n0fmx
zgA+!?j*<j?6UzvWy9UK4BserV3(HFkr--~LFp8>35oX51IR4-}`#C<l=a6a#N3rmd
z%E+>!s=Ua`q7rRycu;J@pwS7jc+TphiA{{h&4!Oo8lE&FEy?j9Vv{jA3J=&m-f{S*
z_@wycA@&iof`#K*RT5eIqZ~XUc~Ja|jgnV6$0$=qCC8`Ob^Aq17EWNW6elTow1TKa
zm_1^g#HfNSiHsn~vWSU}5xV}`M>aS)K0d}>Psfd`jeo%Q6ty`;?aT*pA&KL{^3bN)
z*Xn$~BtU~}c+Yam%o}Mwlt<oAsP7VB`K4oM0fKAbKbsSFZ~bUr4X)`D_)yaI`n5H9
zYUd-HCcY2tS}7dn7s1>A@%xlscisS8r<<%gZqNY&=u+3F^IlFQ{eLw<B>Oi5^MmCW
zrKA~x-*$R}aJ=)~DK<kyLFHLq76gSC@SEdyh8Q`xH_i#<;0qR3kyKV>1y)fdNqhwp
zM7H2TG7_)I&zT=?#>mS~+hLd=94qsxDk&o4njc1tlSH0XcvZm@$<8Zrdbs-OoE^1m
z!#bVo>-@e0$~w!HVa{@BRcCqRb!WM^wzK@Yp|gBHLN7UI`JUt~|G)kPKL*O8cIQPt
zgT3-p?m1H6)hV}>_G!OA*X<o~6|Efecu&(EHMGVb)X4nh&jQrD^o=Jg>pw;dg463}
zj?Y1>8m)bI)Xhr>`2D(1lICr%s99S@^`EjKNCW<#mAjnR>IP~Tl$%eYVgreO?ER!V
z>|JkdP}bnMbk&#eFANE~!7Z+;rA#@zc*zPM!rv1!u-k*B*U-_4lMe7t0ttV`qm@sT
z)CyYNpt6g6wq7Oui8~O|BY#=2w%;^i88<7R^uK@RrAPDgYHEKSY%wrpot5Bi!lV8O
zPP~IYKRC$iuW%D-_ud<*T=U$D8r!PQtyXPKq}_d?ryJybQAWEltaaIxeh*2z**}eb
z>bL1B%9dyDoLKn=(Kp8?hb;Z6iZ<m&g>Tz8E>HAJr=edzORJ&%P(EbK$P+n4$NR@M
zrsZ?bpphRw3n~0NkLW0kuCS+OhH4odre#Y*{fQ12H~;$H<Z{}-_a7Lyh$~I{8Jn3I
z`*)&QYmps2z2#ybg2!#_ex`rJLgdxx&Z*g^Afhwj?9i!s5mmJIDMNbBUVN3byUO<?
zWeVe?@m+iE&B@3o{T!PcmUO9UHEm}f|BnjR#gg@)boSI|T_!~#9VhFDj@vx&0jK#W
z<NHQ6mvs1u=-<yu%ZvUw9&o}3{O!wGXa0Iplkj_v?!B*0!dRr^giql#-{ygDo49`W
zjjY_aiO#5P$1;yHX@C<Q3a9zdf5O-MZ_~$1_<-x}627jF{@%PS?yJxg!r$8L>C~hB
zQvoM@3a9xtU5Dn|vTrY|-Fw<-!ap?s=C-NHV~~y$K84eK(4qOZ%P-{@a6(bXfa3+H
z6Z{<4nG+120VfDdao<_6Fe1aNyrMD+$Kzk(E8-Q=zW6&=M(jSzswhd=^Hc;5JC?=0
zYsc!TSVRds&Ah~lA}=tn!a3kMi(~1wyYwENXE)>I8P=_Lz^XV#U|H-%GaLurvm)`T
z#PS^e)ge~KF$N}LUq{7mNm1v(`BW&^+0{+EZ$Pg<^x9QYJ<W&p&{H|`MBaA=3v%Io
zGnLDZz4cb3S{nEf_s<?MM=^P5DSM&x<S$r_=0~o-J^mJ3-oS6wx6|;?TQxH9r|&I@
zU7hcW*Fk^R$OfCWP{zP74BfiF=B82x{o7Mb)xWM#-++Ia!~A)_T~&k5_(wUbHgsuX
z;2*0|=R2vX$-uujBl>&`xt@U^qD-idx|t39<(Gzik=Beg@caI2CL41n$iQ#aXIFlQ
zcN!ADN&mV2sB+x;t+fdsp3ld_<%EgjZ;|f__;s>(EEQUW8Tidpwv6d~IKrSG(z5}2
z<G;rde2<|2&B3laytjlK_yg5C@7&xQY0w{@uwvverm}&*!7LYy+1J>>FV*Z|#$2|7
zf&cTbl`nMfe&5g^AM37qi?`PSzSZRXv2Na%mi%>fD?Eo1@m%YL_0zTwH}EN3mp7Th
zUJvvR{XO0W?LmbH-0B-2z9;okCxgBxyv|?iLTbPE0j+QKgeO->pB`B;-N2`C=%(q@
z>~76s23Car0B)slt6pL4*!~Rv+b1M`EfMeR+jr!gDjMh$z9&2aWmJ5tb5jG~6Tbh>
z+FD1S4y5@e54bhxlVe8?em}ql<AKr>J~+GO*o#$3-j4L&6P|jclM=JNr$Ha^YcIDh
zD@E63oPTmIu+LkUalA=I>;kK2dx}KtjLgfdB(buLHF+7YO^#JoUzQ!8@v1B+qAD>s
z?<I;1ix>Q&)ea7;SXfcP3p~rIBF<{zhU^`FxvZ8bSr~@F%f0&Ch1tzO70KzhP+>dE
z3o_2UiGqML6#6R6@z^8babiH^dAnEQNPo$^gr5iYMQ~27_{wZwrR^gtp4BSSQ;6GN
zbp55*+rBf#_pcFoA5|^mebMg?*Lu6KyVsp<J!)z+zBzsCTWwXBeSL3n<J&7!^N@Gq
z)jq@8mC^L~+ywYnTTTA+%}-$75WJLMY@1VaUpMeuAMD{1{;-On-4o|ldTlxCXTYI7
zx~!Zrdw*eMDB(kY7S^kq(VfXA;{|+k`=>|pv3~*M1^jl49XtGlilm>=PMiC~Gw;=R
z`4@m^&v?3J&xZF6^HRsjbI|!#iVre?1K$e#pf8606gX7_eZtrAlK8X^@QDt5ph~!p
zf=$+U%%6k?@90eT$E4%5KHx9Px4xVmV~fQX5~HUOpJT`D=7zFk5~DctmBfyz7JEjX
zRT&=p+#-%0+?p{QfrvN-C<!8`D2ibB!;2a+5`!q5$_XsCJiLf)8UG3_87Et0R$)|D
zeQti<%}{X|<TgRCs4|XOR8Ce^RkvE$^eQ+hDG8E&{0>9L;qbz4jzt-#c=c!EiZhIM
ztVlm;J61Ga0Gnmc-{*c%>o)q;Wv4>colN|j3)0}lg!&%-=aw|A;o<>aHEO_9w5*&4
z*Kl9@fT<5U&b@{Jhq8ZI_Uol<c@ur$=d_K?`l6<v0rxsu_w@0$h49{6fxof$z(n@O
zDtPZ{9QZ)De%j%BlWpOKe7{M@X&s`c3y|yW-J(u*XtR>$n{*sqc_}|ZF6t)8T**6M
zIPj!qmy9Pz@#q~p04yiqT(%+$952g~(*r2(2Dl>?n_dn-L9mECXODq#@?7Ku{*`Qg
ziFor%;zaDqJSTp4Gf+W)JjJ{O0q<KVG9yV0-k}qn6UjZMaQIQEEYC>TV7$QOVqN{j
zlZ*Bb=<A~M?L|Jri`wLIz;?9#F^Vi$QtIf8avI>R{Tg(bu(N^|u%cll&i?^A-OBIO
z?yqxEgANOqRJmM113uvW_pi*lR^c%MKIoKGI{CgD=ybSzs#VA!mmfmozz1CsB_up-
zTZQxo@XY>qub;`yCj9}Oi?dUsFVyoRe89b`ugz({qAVFN=%jqy?clsLZ*Az5F4xb6
zcx!+MFN(a<zJ7?dVV8fW8HN4^eAj2+6i)uw6_<jJ962a+--chv^Nijxr&Ls8C87`g
z>Dl46dwE~pMW9dPpbt3cfWF>O>yrcHCTzOx%HL8rZCCy=AN2GR3M++sx&}U!z$4cW
z+ZN0Xu(|TRdWBWT!S0g#Jn&5(_||5XT4qL9ebaVk>j$@+<P0ItL&uShlXfVa=7SFK
zP5)3I_|UFL{g=$!I)W0|&{eR#E@?xT!$%h=%a0u>!;UWYr&#P+DJq9^nQjfgWWlka
zEMPZ7!AB58QBP&!g{a7uE;fCl%y2TpVB^o?Ao5i>RTdV9hOA^yo_bE(x*4V<yFK*4
z+LN)^tr7)AwhzJ{3F5Buc&C@gzMG6)Hz$VAL~tz5W;3$%LQWOwr@OrE%i4YGsYBbk
zRL@08-sk16+fSnNXJbo`uk{oGUb=M4%li_Zpik#loS*MkMq9FR)A%b-e?#WUVJ+^j
z_SQQ0JZye1=OzL?s*^f7@OrSe`^=Biy8axZmEXI2(fnW^4RFu_9CV=F_-EVZl&bEh
zLA#&>IP??RJ@zm!dBM)(Xmh_acNbl~gsybi(Q$f484d8A_gd!O$u2-`63nan6&9jp
zo3c-Z-N{EC%7=Y*=~gLicKV~uK9fT<z$5mkWy6;RX=569zPnSpg;M`$x#pHn84YmI
z0UUIo-Df8wrf#ic(x6??0UY`X?S8gMP2JGs9Lj22b-{)Rmw(&%hq9-RXFfnpht$9N
ztaX59+IQ{a3p0JRX8EVX4?PIb2(BBzrbp)cpX9wXqNDQzZ+)^UCOX9?X?`CrxY7gl
zy_@4bd*v7#h1+x-={TbJG!A^w0Y2a~zod3Shwdj@7jh&<J(PqpKlK04;R?fSpKRW(
zoo<wDqj03-z_(F+8V5e;03UFgUsAiEL-!L6SaiHAb0(G8e^|(L9PBy3rV?<2&h?k_
z_qk$rAIE+r=LL-h5!*a!zmB)yxK|WdyorT<U!3^UV`bv<JA+8Ptta4(I2ES{aT*OL
z|J-fZiS~1IqO8g|d5FDq98|vo+wV9;C*kvW|Iqfc3_b?rE}+IE#oj#Lki(~S?1Oa}
zfBU+JGn#lKPsN7biQzLp7?f2(g_RE1IAR;OnL$@a^?({;XDG>w<Ke^ojLm@&%X1Kv
z_w;L^(>Pp1y@%4O<8%phPdL;=Y5nb`-rr*BApE-N$E}`|4>IOR@NKl;!dhfSkywf2
z?3>Q`q$MPTAR={sV+NX@>@DuQ7+J621?E@_ui{g3_#J+Z_u_7_5S|x{TCu01a11_r
zC*wJWQ(*A6z6b~}uk$^2lN54w_5UDlO&B}paQ2;0ZSB%#(;gkjMk~(#@ni2d{k7_^
z{o>s<;U0Q4?5%%2tosPfE5|FnZuw~|2cK&jJg~e5xTy`7^p0sM>M?Xz@RD_f2z1W2
zTD7#7Pi4)g-rg!3!z&a0f|*(WEuWHycGWwU-~7aGqCX=);?(Q|p;}04@82fB89?-#
zC7ycw(z$Y4pFp)?+_!#2C;!2`ZW%unqV8<qsxIY12yQC(hBYnlFEqbJ?$TAiKO*`$
zof=k4iw@QHY>64Z8il&_ZzK*5h$^pTwOO9hzTpGX|M6(bFiw1e8jqSbsoMM#1YbA)
zwFTCzLE5A>YrCu-Sc&LxLwyq(#&~HDeEnwikbMchzDa{#n|*#mA?ed5EWB8n^s`se
z49SKnY8$_v{#L0+UIaI-iDBBDE3IXHwe#m2RfCC+*v^(Uc!-Zy%lz=0{cV0F<7%8X
zVeH7mr_twA%KbZiUqzy`uK$qRmkxw!k(aAYuHHJ1tb0>OXqmHmsYu6R{j}=1jlxY7
zA9M(R$bkQNjXT^9bWF&%xfVBJAkuNd*Kr$#(|pje0{_aGMVqwiLjgBcoqudm&A{3=
z9S42D5rtbRKCOdBW-H6WXN@8F56K~>MXh@R4*FIdx9NPqO%xw=2*2a9x{2LI1i0zT
z+sW*jjf0VngN{|lZ4^%PL5J|KzLfnh?!U0C@&X&1Mh6Bj021ZFh!&jTmsxzW28XZC
zs1)oRvF`XE4Df~kK8vp?qRb1D9^R6A#|<K0N>~vmKJh7coahr@#dZMBg5u;o4qpGM
z_d-rq(Z(O|dx&_r_}~?BUhwH8dpyoFB1fWG$L0v$`{WtN7J*}c&ZSUa7^!_tS4Va4
zrQ~x*kgF^^DWLk~u@6zi$ZBy-PTqv~%=G!=5Of~r>pBmdb-%~mKn)y;0s8gRiO%}~
zZ?4}zPrnavPi3DPGY6O5ZqhpICGg@GPV9L*>^i#j-l^IR&gG*M&!$eQ5Sfck_8I;D
z>g7S2*(c)LX=%P1;7#=FzWRNDKhp2tqu&Sk9}#Qn2@RgM)XP24E?h&sj$7dxN($ct
z_kj-7d$_jJ_;=CA!uzE0NH1aDn&2AhK^Lx}q;MPD2l$Pbn)ht6xCQUa>nG`+<M^>|
z<~<K7e6kaW|93#f9v^<|aS{jbkKyTHnD-QiwI}&8iOhTFjKJ1`!@+`z#qfzmS>ohZ
z;Py!tJS|mTvi~=L$DEbhkxHujvxazrJN{V*?|zU3l{<`+S&qe<FF4Dkj~C(=_fy~1
I({bbe2b0lFDgXcg

literal 0
HcmV?d00001

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()