change ignore to copy strategy for cache + add docstring

overreact/_misc.py

@@ -6,31 +6,38 @@
 from __future__ import annotations
 
 import contextlib
-import functools
 from functools import lru_cache as cache
+from copy import deepcopy
 
 import numpy as np
 from scipy.stats import cauchy, norm
 
 import overreact as rx
 from overreact import _constants as constants
 
-def ignore_unhashable(func): 
-    """
+def copy_unhashable(maxsize=100000, typed=False): 
+    """Creates a copy of the arrays received by lru_cache and make them hashable, therefore maintaining the arrays to be passed and caching prototypes of those arrays.
+    
+    Insipired by:
+    <https://stackoverflow.com/a/54909677/21189559>
+    
+    Parameters
+    ----------
+    maxsize : int
+    typed : bool
+        If true, function arguments of different types will be cached separately.
+        
+    Returns
+    --------
+    function 
     """
-    uncached = func.__wrapped__
-    attributes = functools.WRAPPER_ASSIGNMENTS + ('cache_info', 'cache_clear')
-    @functools.wraps(func, assigned=attributes) 
-    def wrapper(*args, **kwargs): 
-        try: 
-            return func(*args, **kwargs) 
-        except TypeError as error: 
-            if 'unhashable type' in str(error): 
-                return uncached(*args, **kwargs) 
-            raise 
-    wrapper.__uncached__ = uncached
-    return wrapper
-
+    def decorator(func):
+        cached_func = cache(maxsize=maxsize, typed=typed)(func)
+        def wrapper(*args, **kwargs):
+            return deepcopy(cached_func(*args, **kwargs))
+        return wrapper
+    return decorator 
+
 def _find_package(package):
     """Check if a package exists without importing it.
 

overreact/coords.py

@@ -2,7 +2,6 @@
 
 # TODO(schneiderfelipe): add types to this module
 from __future__ import annotations
-from functools import lru_cache as cache
 
 __all__ = ["find_point_group", "symmetry_number"]
 
@@ -1683,8 +1682,7 @@ def gyradius(atommasses, atomcoords, method="iupac"):
         raise ValueError(msg)
 
 
-@rx._misc.ignore_unhashable
-@cache()
+@rx._misc.copy_unhashable
 def inertia(atommasses, atomcoords, align=True):
     r"""Calculate primary moments and axes from the inertia tensor.