From d699678f2801d438da5483221e77c1ab2c1ce799 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel) YANG" <yanghaoyu97@outlook.com>
Date: Tue, 22 Oct 2024 04:59:51 +0800
Subject: [PATCH] Enhance test for util function `is_np_dict_equal` (#4092)

* add unit test for more data types

* Add experimental is_np_dict_equal_try_except function

* remove experimental implementation for now
---
 src/pymatgen/util/misc.py |  2 +-
 tests/util/test_misc.py   | 61 +++++++++++++++++++++++++++++++++++++++
 2 files changed, 62 insertions(+), 1 deletion(-)

diff --git a/src/pymatgen/util/misc.py b/src/pymatgen/util/misc.py
index bba8d862d2c..0dab2eccb8b 100644
--- a/src/pymatgen/util/misc.py
+++ b/src/pymatgen/util/misc.py
@@ -6,7 +6,7 @@
 
 
 def is_np_dict_equal(dict1, dict2, /) -> bool:
-    """Compare two dict whose value could be np arrays.
+    """Compare two dict whose value could be NumPy arrays.
 
     Args:
         dict1 (dict): The first dict.
diff --git a/tests/util/test_misc.py b/tests/util/test_misc.py
index 99c851e3968..4bcf881dcad 100644
--- a/tests/util/test_misc.py
+++ b/tests/util/test_misc.py
@@ -1,5 +1,7 @@
 from __future__ import annotations
 
+from dataclasses import dataclass
+
 import numpy as np
 
 from pymatgen.util.misc import is_np_dict_equal
@@ -41,3 +43,62 @@ def test_nested_arrays(self):
 
         dict3 = {"a": np.array([[1, 2], [3, 5]])}
         assert not is_np_dict_equal(dict1, dict3)
+
+    def test_diff_dtype(self):
+        """Make sure it also works for other data types as value."""
+
+        @dataclass
+        class CustomClass:
+            name: str
+            value: int
+
+        # Test with bool values
+        dict1 = {"a": True}
+        dict2 = {"a": True}
+        assert is_np_dict_equal(dict1, dict2)
+
+        dict3 = {"a": False}
+        assert not is_np_dict_equal(dict1, dict3)
+
+        # Test with string values
+        dict4 = {"a": "hello"}
+        dict5 = {"a": "hello"}
+        assert is_np_dict_equal(dict4, dict5)
+
+        dict6 = {"a": "world"}
+        assert not is_np_dict_equal(dict4, dict6)
+
+        # Test with a custom data class
+        dict7 = {"a": CustomClass(name="test", value=1)}
+        dict8 = {"a": CustomClass(name="test", value=1)}
+        assert is_np_dict_equal(dict7, dict8)
+
+        dict9 = {"a": CustomClass(name="test", value=2)}
+        assert not is_np_dict_equal(dict7, dict9)
+
+        # Test with None
+        dict10 = {"a": None}
+        dict11 = {"a": None}
+        assert is_np_dict_equal(dict10, dict11)
+
+        dict12 = {"a": None}
+        dict13 = {"a": "non-none"}
+        assert not is_np_dict_equal(dict12, dict13)
+
+        # Test with nested complex lists
+        dict14 = {"a": [[1, 2], ["hello", 3.0]]}
+        dict15 = {"a": [np.array([1, 2]), ["hello", 3.0]]}
+        assert is_np_dict_equal(dict14, dict15)
+
+        dict16 = {"a": [[1, 2], ["world", 3.0]]}
+        assert not is_np_dict_equal(dict14, dict16)
+
+        # Test with unhashable dicts
+        dict17 = {"a": {"key1": "val1", "key2": "val2"}}
+        dict18 = {"a": {"key1": "val1", "key2": "val2"}}
+        assert is_np_dict_equal(dict17, dict18)
+
+        # Test with unhashable sets
+        dict19 = {"a": {1, 2, 3}}
+        dict20 = {"a": {1, 2, 3}}
+        assert is_np_dict_equal(dict19, dict20)