test: support comparison between two multi systems (#705)

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit


- **New Features**
- Introduced functions and classes to enhance testing capabilities for
multi-system comparisons.
- Added validation classes for periodic boundary conditions across
multi-system objects.

- **Bug Fixes**
- Updated test classes to utilize new multi-system handling, improving
clarity and functionality.

- **Documentation**
- Enhanced clarity in variable naming for better alignment with
multi-system concepts.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Co-authored-by: Han Wang <[email protected]>

Author: wanghan-iapcm

tests/comp_sys.py

@@ -105,6 +105,72 @@ def test_virial(self):
         )
 
 
+def _make_comp_ms_test_func(comp_sys_test_func):
+    """
+    Dynamically generates a test function for multi-system comparisons.
+
+    Args:
+        comp_sys_test_func (Callable): The original test function for single systems.
+
+    Returns
+    -------
+    Callable: A new test function that can handle comparisons between multi-systems.
+    """
+
+    def comp_ms_test_func(iobj):
+        assert hasattr(iobj, "ms_1") and hasattr(
+            iobj, "ms_2"
+        ), "Multi-system objects must be present"
+        iobj.assertEqual(len(iobj.ms_1), len(iobj.ms_2))
+        keys = [ii.formula for ii in iobj.ms_1]
+        keys_2 = [ii.formula for ii in iobj.ms_2]
+        assert sorted(keys) == sorted(
+            keys_2
+        ), f"Keys of two MS are not equal: {keys} != {keys_2}"
+        for kk in keys:
+            iobj.system_1 = iobj.ms_1[kk]
+            iobj.system_2 = iobj.ms_2[kk]
+            comp_sys_test_func(iobj)
+        del iobj.system_1
+        del iobj.system_2
+
+    return comp_ms_test_func
+
+
+def _make_comp_ms_class(comp_class):
+    """
+    Dynamically generates a test class for multi-system comparisons.
+
+    Args:
+        comp_class (type): The original test class for single systems.
+
+    Returns
+    -------
+    type: A new test class that can handle comparisons between multi-systems.
+    """
+
+    class CompMS:
+        pass
+
+    test_methods = [
+        func
+        for func in dir(comp_class)
+        if callable(getattr(comp_class, func)) and func.startswith("test_")
+    ]
+
+    for func in test_methods:
+        setattr(CompMS, func, _make_comp_ms_test_func(getattr(comp_class, func)))
+
+    return CompMS
+
+
+# MultiSystems comparison from single System comparison
+CompMultiSys = _make_comp_ms_class(CompSys)
+
+# LabeledMultiSystems comparison from single LabeledSystem comparison
+CompLabeledMultiSys = _make_comp_ms_class(CompLabeledSys)
+
+
 class MultiSystems:
     def test_systems_name(self):
         self.assertEqual(set(self.systems.systems), set(self.system_names))
@@ -127,3 +193,21 @@ class IsNoPBC:
     def test_is_nopbc(self):
         self.assertTrue(self.system_1.nopbc)
         self.assertTrue(self.system_2.nopbc)
+
+
+class MSAllIsPBC:
+    def test_is_pbc(self):
+        assert hasattr(self, "ms_1") and hasattr(
+            self, "ms_2"
+        ), "Multi-system objects must be present and iterable"
+        self.assertTrue(all([not ss.nopbc for ss in self.ms_1]))
+        self.assertTrue(all([not ss.nopbc for ss in self.ms_2]))
+
+
+class MSAllIsNoPBC:
+    def test_is_nopbc(self):
+        assert hasattr(self, "ms_1") and hasattr(
+            self, "ms_2"
+        ), "Multi-system objects must be present and iterable"
+        self.assertTrue(all([ss.nopbc for ss in self.ms_1]))
+        self.assertTrue(all([ss.nopbc for ss in self.ms_2]))

tests/test_deepmd_mixed.py

@@ -6,12 +6,18 @@
 from glob import glob
 
 import numpy as np
-from comp_sys import CompLabeledSys, IsNoPBC, MultiSystems
+from comp_sys import (
+    CompLabeledMultiSys,
+    CompLabeledSys,
+    IsNoPBC,
+    MSAllIsNoPBC,
+    MultiSystems,
+)
 from context import dpdata
 
 
 class TestMixedMultiSystemsDumpLoad(
-    unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC
+    unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC
 ):
     def setUp(self):
         self.places = 6
@@ -62,8 +68,8 @@ def setUp(self):
         self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy")
         self.systems = dpdata.MultiSystems()
         self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed")
-        self.system_1 = self.ms["C1H4A0B0D0"]
-        self.system_2 = self.systems["C1H4A0B0D0"]
+        self.ms_1 = self.ms
+        self.ms_2 = self.systems
         mixed_sets = glob("tmp.deepmd.mixed/*/set.*")
         self.assertEqual(len(mixed_sets), 2)
         for i in mixed_sets:
@@ -112,7 +118,7 @@ def test_str(self):
 
 
 class TestMixedMultiSystemsDumpLoadSetSize(
-    unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC
+    unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC
 ):
     def setUp(self):
         self.places = 6
@@ -163,8 +169,8 @@ def setUp(self):
         self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy")
         self.systems = dpdata.MultiSystems()
         self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed")
-        self.system_1 = self.ms["C1H4A0B0D0"]
-        self.system_2 = self.systems["C1H4A0B0D0"]
+        self.ms_1 = self.ms
+        self.ms_2 = self.systems
         mixed_sets = glob("tmp.deepmd.mixed/*/set.*")
         self.assertEqual(len(mixed_sets), 5)
         for i in mixed_sets:
@@ -213,7 +219,7 @@ def test_str(self):
 
 
 class TestMixedMultiSystemsTypeChange(
-    unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC
+    unittest.TestCase, CompLabeledMultiSys, MultiSystems, MSAllIsNoPBC
 ):
     def setUp(self):
         self.places = 6
@@ -265,8 +271,8 @@ def setUp(self):
         self.place_holder_ms.from_deepmd_npy("tmp.deepmd.mixed", fmt="deepmd/npy")
         self.systems = dpdata.MultiSystems(type_map=["TOKEN"])
         self.systems.from_deepmd_npy_mixed("tmp.deepmd.mixed", fmt="deepmd/npy/mixed")
-        self.system_1 = self.ms["TOKEN0C1H4A0B0D0"]
-        self.system_2 = self.systems["TOKEN0C1H4A0B0D0"]
+        self.ms_1 = self.ms
+        self.ms_2 = self.systems
         mixed_sets = glob("tmp.deepmd.mixed/*/set.*")
         self.assertEqual(len(mixed_sets), 2)
         for i in mixed_sets: