Merge pull request #288 from MolSSI-BSE/py312

Python 3.12 compatibility

.github/workflows/build_docs.yml

@@ -10,11 +10,11 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         with:
           fetch-depth: 0 # needed for tag/version
 
-      - uses: actions/setup-python@v2
+      - uses: actions/setup-python@v4
         with:
           python-version: "3.10"
 

.github/workflows/codeql.yml

@@ -24,7 +24,7 @@ jobs:
 
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Initialize CodeQL
         uses: github/codeql-action/init@v2

.github/workflows/tests.yml

@@ -21,15 +21,15 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, macos-latest, windows-latest]
-        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11", "3.12"]
     steps:
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
 
       - name: Clone the repository
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Install package
         run: |
@@ -39,7 +39,7 @@ jobs:
                           # (testing installed BSE, not the source tree)
 
       - name: Clone QCSchema HEAD
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           repository: molssi/QCSchema
           path: deps/QCSchema

basis_set_exchange/bundle.py

@@ -77,8 +77,8 @@ def _create_readme(fmt, reffmt):
     Returns a str representing the readme file
     '''
 
-    now = datetime.datetime.utcnow()
-    timestamp = now.strftime('%Y-%m-%d %H:%M:%S UTC')
+    now = datetime.datetime.now()
+    timestamp = now.strftime('%Y-%m-%d %H:%M:%S %Z')
 
     # yapf: disable
     outstr = _readme_str.format(timestamp=timestamp,

basis_set_exchange/tests/test_bundle.py

@@ -33,6 +33,7 @@
 """
 
 import os
+import sys
 import zipfile
 import tarfile
 import pytest
@@ -50,7 +51,10 @@ def _extract_all(filepath, extract_dir):
             zf.extractall(extract_dir)
     elif filepath.endswith('.tar.bz2'):
         with tarfile.open(filepath, 'r:bz2') as tf:
-            tf.extractall(extract_dir)
+            if sys.version_info >= (3, 11):
+                tf.extractall(extract_dir, filter='fully_trusted')
+            else:
+                tf.extractall(extract_dir)
     else:
         raise RuntimeError("Unexpected file extension")
 

versioneer.py

@@ -339,9 +339,9 @@ def get_config_from_root(root):
     # configparser.NoOptionError (if it lacks "VCS="). See the docstring at
     # the top of versioneer.py for instructions on writing your setup.cfg .
     setup_cfg = os.path.join(root, "setup.cfg")
-    parser = configparser.SafeConfigParser()
+    parser = configparser.ConfigParser()
     with open(setup_cfg, "r") as f:
-        parser.readfp(f)
+        parser.read_file(f)
     VCS = parser.get("versioneer", "VCS")  # mandatory
 
     def get(parser, name):