Merge pull request #88 from xiaoruiDong/minor_fixes

Python version supports

.github/workflows/ci.yaml

@@ -36,7 +36,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11", "3.12"]
         os: [ubuntu-latest, windows-latest, macos-latest]
 
     runs-on: ${{ matrix.os }}
@@ -62,7 +62,7 @@ jobs:
         run: python -m pip install --no-deps -vv ./
 
       - name: Install Pytest
-        run: mamba install -y pytest pytest-cov pytest-check
+        run: mamba install -y pytest pytest-cov # temporarily remove "pytest-check"
 
       - name: Mamba info
         run: |

pytest.ini

@@ -1,7 +1,7 @@
 [pytest]
 required_plugins =
     pytest-cov
-    pytest-check
+    ; pytest-check
 filterwarnings =
     ignore:.*escape seq.*:DeprecationWarning
 addopts =

rdmc/external/logparser/base.py

@@ -1,7 +1,12 @@
 #!/usr/bin/env python3
 # -*- coding: utf-8 -*-
 
-from functools import cached_property, lru_cache
+from functools import lru_cache
+try:
+    from functools import cached_property
+except:
+    from rdmc.external.logparser.utils import cached_property
+
 import re
 from typing import Optional
 

rdmc/external/logparser/utils.py

@@ -5,6 +5,7 @@
 A module contains functions to read Gaussian output file.
 """
 
+from typing import List
 from collections import defaultdict
 import re
 
@@ -138,3 +139,58 @@ def scheme_to_dict(scheme_str: str) -> dict:
         schemes['LOT']['freq'] = schemes['LOT']['LOT']
 
     return schemes
+
+########################################################################################################
+#               cached_property copied from Python lib/functools
+#               To be removed after dropping the support of Py3.7
+########################################################################################################
+
+_NOT_FOUND = object()
+
+
+class cached_property:
+    def __init__(self, func):
+        self.func = func
+        self.attrname = None
+        self.__doc__ = func.__doc__
+
+    def __set_name__(self, owner, name):
+        if self.attrname is None:
+            self.attrname = name
+        elif name != self.attrname:
+            raise TypeError(
+                "Cannot assign the same cached_property to two different names "
+                f"({self.attrname!r} and {name!r})."
+            )
+
+    def __get__(self, instance, owner=None):
+        if instance is None:
+            return self
+        if self.attrname is None:
+            raise TypeError(
+                "Cannot use cached_property instance without calling __set_name__ on it."
+            )
+        try:
+            cache = instance.__dict__
+        except (
+            AttributeError
+        ):  # not all objects have __dict__ (e.g. class defines slots)
+            msg = (
+                f"No '__dict__' attribute on {type(instance).__name__!r} "
+                f"instance to cache {self.attrname!r} property."
+            )
+            raise TypeError(msg) from None
+        val = cache.get(self.attrname, _NOT_FOUND)
+        if val is _NOT_FOUND:
+            val = self.func(instance)
+            try:
+                cache[self.attrname] = val
+            except TypeError:
+                msg = (
+                    f"The '__dict__' attribute on {type(instance).__name__!r} instance "
+                    f"does not support item assignment for caching {self.attrname!r} property."
+                )
+                raise TypeError(msg) from None
+        return val
+
+    __class_getitem__ = classmethod(type(List[int]))

setup.py

@@ -36,6 +36,6 @@
     ],
     keywords="chemistry, RDKit, molecule, conformer, reaction, cheminformatics",
     license="MIT License",
-    python_requires='>=3.6',
+    python_requires='>=3.7',
     platforms=["Any."],
 )