discriminate virials labels in Multisystem class

Author: PKUfjh

dpdata/system.py

@@ -1154,6 +1154,8 @@ def __append(self, system):
             return
         self.check_atom_names(system)
         formula = system.formula
+        if 'virials' in system.data:
+            formula = formula + "_virials"
         if formula in self.systems:
             self.systems[formula].append(system)
         else:

tests/test_ase_traj.py

@@ -14,7 +14,7 @@
 class TestASEtraj1(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.multi_systems = dpdata.MultiSystems.from_file('ase_traj/HeAlO.traj', fmt='ase_traj/structure')
-        self.system_1 = self.multi_systems.systems['Al0He4O0']
+        self.system_1 = self.multi_systems.systems['Al0He4O0_virials']
         self.system_2 = dpdata.LabeledSystem('ase_traj/Al0He4O0', fmt='deepmd')
         self.places = 6
         self.e_places = 6
@@ -25,11 +25,11 @@ def setUp (self) :
 class TestASEtraj1(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.system_temp0 = dpdata.MultiSystems.from_file(file_name='ase_traj/HeAlO.traj', fmt='ase/structure')
-        self.system_1 = self.system_temp0.systems['Al2He1O3'] # .sort_atom_types()
+        self.system_1 = self.system_temp0.systems['Al2He1O3_virials'] # .sort_atom_types()
         self.system_temp1 = dpdata.LabeledSystem('ase_traj/Al2He1O3', fmt='deepmd')
         self.system_temp2 = dpdata.LabeledSystem('ase_traj/Al4He4O6', fmt='deepmd')
         self.system_temp3 = dpdata.MultiSystems(self.system_temp2, self.system_temp1)
-        self.system_2 = self.system_temp3.systems['Al2He1O3']
+        self.system_2 = self.system_temp3.systems['Al2He1O3_virials']
         self.places = 6
         self.e_places = 6
         self.f_places = 6

tests/test_quip_gap_xyz.py

@@ -7,7 +7,7 @@
 class TestQuipGapxyz1(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.multi_systems = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz')
-        self.system_1 = self.multi_systems.systems['B1C9']
+        self.system_1 = self.multi_systems.systems['B1C9_virials']
         self.system_2 = dpdata.LabeledSystem('xyz/B1C9', fmt='deepmd')
         self.places = 6
         self.e_places = 6
@@ -17,11 +17,11 @@ def setUp (self) :
 class TestQuipGapxyz2(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.system_temp0 = dpdata.MultiSystems.from_file(file_name='xyz/xyz_unittest.xyz', fmt='quip/gap/xyz')
-        self.system_1 = self.system_temp0.systems['B5C7'] # .sort_atom_types()
+        self.system_1 = self.system_temp0.systems['B5C7_virials'] # .sort_atom_types()
         self.system_temp1 = dpdata.LabeledSystem('xyz/B1C9', fmt='deepmd')
         self.system_temp2 = dpdata.LabeledSystem('xyz/B5C7', fmt='deepmd')
         self.system_temp3 = dpdata.MultiSystems(self.system_temp2, self.system_temp1)
-        self.system_2 = self.system_temp3.systems['B5C7']
+        self.system_2 = self.system_temp3.systems['B5C7_virials']
         self.places = 6
         self.e_places = 6
         self.f_places = 6
@@ -30,10 +30,10 @@ def setUp (self) :
 class TestQuipGapxyzsort1(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.sort.xyz','quip/gap/xyz')
-        self.system_1 = self.multi_systems_1.systems['B5C7']
+        self.system_1 = self.multi_systems_1.systems['B5C7_virials']
         self.system_1.sort_atom_types()
         self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz')
-        self.system_2 = self.multi_systems_2.systems['B5C7']
+        self.system_2 = self.multi_systems_2.systems['B5C7_virials']
         self.places = 6
         self.e_places = 6
         self.f_places = 6
@@ -42,10 +42,10 @@ def setUp (self) :
 class TestQuipGapxyzsort2(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.sort.xyz','quip/gap/xyz')
-        self.system_1 = self.multi_systems_1.systems['B1C9']
+        self.system_1 = self.multi_systems_1.systems['B1C9_virials']
         self.system_1.sort_atom_types()
         self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz')
-        self.system_2 = self.multi_systems_2.systems['B1C9']
+        self.system_2 = self.multi_systems_2.systems['B1C9_virials']
         self.places = 6
         self.e_places = 6
         self.f_places = 6
@@ -54,10 +54,10 @@ def setUp (self) :
 class TestQuipGapxyzfield(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.field.xyz','quip/gap/xyz')
-        self.system_1 = self.multi_systems_1.systems['B1C9']
+        self.system_1 = self.multi_systems_1.systems['B1C9_virials']
         self.system_1.sort_atom_types()
         self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz')
-        self.system_2 = self.multi_systems_2.systems['B1C9']
+        self.system_2 = self.multi_systems_2.systems['B1C9_virials']
         self.places = 6
         self.e_places = 6
         self.f_places = 6
@@ -66,10 +66,10 @@ def setUp (self) :
 class TestQuipGapxyzfield2(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp (self) :
         self.multi_systems_1 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.field.xyz','quip/gap/xyz')
-        self.system_1 = self.multi_systems_1.systems['B5C7']
+        self.system_1 = self.multi_systems_1.systems['B5C7_virials']
         self.system_1.sort_atom_types()
         self.multi_systems_2 = dpdata.MultiSystems.from_file('xyz/xyz_unittest.xyz','quip/gap/xyz')
-        self.system_2 = self.multi_systems_2.systems['B5C7']
+        self.system_2 = self.multi_systems_2.systems['B5C7_virials']
         self.places = 6
         self.e_places = 6
         self.f_places = 6