update: inertia benefit from caching + move from pkg_resources to importlib.metada

overreact/__init__.py

@@ -4,7 +4,7 @@
 
 __docformat__ = "restructuredtext"
 
-import pkg_resources as _pkg_resources
+from importlib.metadata import version
 
 from overreact.api import (
     get_enthalpies,
@@ -48,7 +48,7 @@
     "unparse_reactions",
 ]
 
-__version__ = _pkg_resources.get_distribution(__name__).version
+__version__ = version(__name__)
 __license__ = "MIT"  # I'm too lazy to get it from setup.py...
 
 __headline__ = "📈 Create and analyze chemical microkinetic models built from computational chemistry data."

overreact/_misc.py

@@ -7,14 +7,45 @@
 
 import contextlib
 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 make_hashable(obj):
+    if isinstance(obj, np.ndarray):
+        return tuple(obj.ravel())
+    elif isinstance(obj, (list, set)):
+        return tuple(map(make_hashable, obj))
+    else:
+        return obj
+
+def copy_unhashable(maxsize=128, 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 
+    """
+    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

@@ -17,6 +17,7 @@
 
 import overreact as rx
 from overreact import _constants as constants
+from overreact import _misc as _misc
 
 logger = logging.getLogger(__name__)
 
@@ -1679,8 +1680,9 @@ def gyradius(atommasses, atomcoords, method="iupac"):
     else:
         msg = f"unavailable method: '{method}'"
         raise ValueError(msg)
+
 
-
+@rx._misc.copy_unhashable()
 def inertia(atommasses, atomcoords, align=True):
     r"""Calculate primary moments and axes from the inertia tensor.