feat: add python 3.11 support

.github/workflows/ci.yml

@@ -15,24 +15,24 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-20.04]
-        python-version: ['3.8']
-        toxenv: [django32, django40, quality]
+        python-version: ['3.8', '3.11']
+        toxenv: [quality, django42]
     steps:
     - uses: actions/checkout@v2
     - name: Setup Python
       uses: actions/setup-python@v2
       with:
         python-version: ${{ matrix.python-version }}
     - name: Install APT Packages
-      run: sudo apt-get install libblas-dev liblapack-dev gfortran
+      run: sudo apt-get update && sudo apt-get install -y libblas-dev liblapack-dev gfortran
     - name: Install dependencies
       run: pip install -r requirements/ci.txt
     - name: Run Tests
       env:
         TOXENV: ${{ matrix.toxenv }}
       run: tox
     - name: Run Coverage
-      if: matrix.python-version == '3.8' && matrix.toxenv=='django32'
+      if: matrix.python-version == '3.8' && matrix.toxenv=='django42'
       uses: codecov/codecov-action@v2
       with:
         fail_ci_if_error: true

chem/miller.py

@@ -18,9 +18,10 @@ def lcm(a, b):
         a, b: floats
 
     Returns:
-        float
+        int: Because math.gcd will only return int after python 3.9
+        Previously it depended on type of args, now it'll only return int
     """
-    return a * b / fr.gcd(a, b)
+    return a * b / math.gcd(int(a), int(b))
 
 
 def segment_to_fraction(distance):

requirements/base.txt

@@ -1,26 +1,26 @@
 #
-# This file is autogenerated by pip-compile with python 3.8
-# To update, run:
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
 #
 #    pip-compile --output-file=requirements/base.txt requirements/base.in
 #
-click==8.1.3
+click==8.1.7
     # via nltk
-joblib==1.1.0
+joblib==1.3.2
     # via nltk
-markupsafe==2.1.1
+markupsafe==2.1.5
     # via -r requirements/base.in
-nltk==3.7
+nltk==3.8.1
     # via -r requirements/base.in
-numpy==1.23.3
+numpy==1.24.4
     # via
     #   -r requirements/base.in
     #   scipy
-pyparsing==3.0.9
+pyparsing==3.1.2
     # via -r requirements/base.in
-regex==2022.9.11
+regex==2023.12.25
     # via nltk
-scipy==1.9.1
+scipy==1.10.1
     # via -r requirements/base.in
-tqdm==4.64.1
+tqdm==4.66.2
     # via nltk

requirements/ci.txt

@@ -1,78 +1,81 @@
 #
-# This file is autogenerated by pip-compile with python 3.8
-# To update, run:
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
 #
 #    pip-compile --output-file=requirements/ci.txt requirements/ci.in
 #
-click==8.1.3
+cachetools==5.3.3
+    # via
+    #   -r requirements/tox.txt
+    #   tox
+chardet==5.2.0
+    # via
+    #   -r requirements/tox.txt
+    #   tox
+click==8.1.7
     # via
     #   -r requirements/test.txt
     #   nltk
-coverage==6.4.4
+colorama==0.4.6
+    # via
+    #   -r requirements/tox.txt
+    #   tox
+coverage==7.4.4
     # via -r requirements/test.txt
-distlib==0.3.6
+distlib==0.3.8
     # via
     #   -r requirements/tox.txt
     #   virtualenv
-filelock==3.8.0
+filelock==3.13.3
     # via
     #   -r requirements/tox.txt
     #   tox
     #   virtualenv
-joblib==1.1.0
+joblib==1.3.2
     # via
     #   -r requirements/test.txt
     #   nltk
-markupsafe==2.1.1
+markupsafe==2.1.5
     # via -r requirements/test.txt
-nltk==3.7
+nltk==3.8.1
     # via -r requirements/test.txt
-numpy==1.23.3
+numpy==1.24.4
     # via
     #   -r requirements/test.txt
     #   scipy
-packaging==21.3
+packaging==24.0
     # via
     #   -r requirements/tox.txt
+    #   pyproject-api
     #   tox
-platformdirs==2.5.2
+platformdirs==4.2.0
     # via
     #   -r requirements/tox.txt
+    #   tox
     #   virtualenv
-pluggy==1.0.0
+pluggy==1.4.0
     # via
     #   -r requirements/tox.txt
     #   tox
-py==1.11.0
+pyparsing==3.1.2
+    # via -r requirements/test.txt
+pyproject-api==1.6.1
     # via
     #   -r requirements/tox.txt
     #   tox
-pyparsing==3.0.9
-    # via
-    #   -r requirements/test.txt
-    #   -r requirements/tox.txt
-    #   packaging
-regex==2022.9.11
+regex==2023.12.25
     # via
     #   -r requirements/test.txt
     #   nltk
-scipy==1.9.1
+scipy==1.10.1
     # via -r requirements/test.txt
-six==1.16.0
-    # via
-    #   -r requirements/tox.txt
-    #   tox
-tomli==2.0.1
-    # via
-    #   -r requirements/tox.txt
-    #   tox
-tox==3.26.0
+tox==4.14.2
     # via -r requirements/tox.txt
-tqdm==4.64.1
+tqdm==4.66.2
     # via
     #   -r requirements/test.txt
     #   nltk
-virtualenv==20.16.5
+virtualenv==20.25.1
     # via
     #   -r requirements/tox.txt
     #   tox

requirements/pip.txt

@@ -1,10 +1,10 @@
 #
-# This file is autogenerated by pip-compile with python 3.8
-# To update, run:
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
 #
 #    pip-compile --output-file=requirements/pip.txt requirements/pip.in
 #
-wheel==0.37.1
+wheel==0.43.0
     # via -r requirements/pip.in
 
 # The following packages are considered to be unsafe in a requirements file:

requirements/pip_tools.txt

@@ -1,26 +1,22 @@
 #
-# This file is autogenerated by pip-compile with python 3.8
-# To update, run:
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
 #
 #    pip-compile --output-file=requirements/pip_tools.txt requirements/pip_tools.in
 #
-build==0.8.0
+build==1.1.1
     # via pip-tools
-click==8.1.3
+click==8.1.7
     # via pip-tools
-packaging==21.3
+packaging==24.0
     # via build
-pep517==0.13.0
-    # via build
-pip-tools==6.8.0
+pip-tools==7.4.1
     # via -r requirements/pip_tools.in
-pyparsing==3.0.9
-    # via packaging
-tomli==2.0.1
+pyproject-hooks==1.0.0
     # via
     #   build
-    #   pep517
-wheel==0.37.1
+    #   pip-tools
+wheel==0.43.0
     # via pip-tools
 
 # The following packages are considered to be unsafe in a requirements file:

requirements/quality.txt

@@ -1,60 +1,50 @@
 #
-# This file is autogenerated by pip-compile with python 3.8
-# To update, run:
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
 #
 #    pip-compile --output-file=requirements/quality.txt requirements/quality.in
 #
-astroid==2.12.9
+astroid==3.1.0
     # via pylint
-click==8.1.3
+click==8.1.7
     # via
     #   -r requirements/base.txt
     #   nltk
-dill==0.3.5.1
+dill==0.3.8
     # via pylint
-isort==5.10.1
+isort==5.13.2
     # via pylint
-joblib==1.1.0
+joblib==1.3.2
     # via
     #   -r requirements/base.txt
     #   nltk
-lazy-object-proxy==1.7.1
-    # via astroid
-markupsafe==2.1.1
+markupsafe==2.1.5
     # via -r requirements/base.txt
 mccabe==0.7.0
     # via pylint
-nltk==3.7
+nltk==3.8.1
     # via -r requirements/base.txt
-numpy==1.23.3
+numpy==1.24.4
     # via
     #   -r requirements/base.txt
     #   scipy
-platformdirs==2.5.2
+platformdirs==4.2.0
     # via pylint
-pycodestyle==2.9.1
+pycodestyle==2.11.1
     # via -r requirements/quality.in
-pylint==2.15.2
+pylint==3.1.0
     # via -r requirements/quality.in
-pyparsing==3.0.9
+pyparsing==3.1.2
     # via -r requirements/base.txt
-regex==2022.9.11
+regex==2023.12.25
     # via
     #   -r requirements/base.txt
     #   nltk
-scipy==1.9.1
+scipy==1.10.1
     # via -r requirements/base.txt
-tomli==2.0.1
+tomlkit==0.12.4
     # via pylint
-tomlkit==0.11.4
-    # via pylint
-tqdm==4.64.1
+tqdm==4.66.2
     # via
     #   -r requirements/base.txt
     #   nltk
-typing-extensions==4.3.0
-    # via
-    #   astroid
-    #   pylint
-wrapt==1.14.1
-    # via astroid

requirements/test.txt

@@ -1,36 +1,36 @@
 #
-# This file is autogenerated by pip-compile with python 3.8
-# To update, run:
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
 #
 #    pip-compile --output-file=requirements/test.txt requirements/test.in
 #
-click==8.1.3
+click==8.1.7
     # via
     #   -r requirements/base.txt
     #   nltk
-coverage==6.4.4
+coverage==7.4.4
     # via -r requirements/test.in
-joblib==1.1.0
+joblib==1.3.2
     # via
     #   -r requirements/base.txt
     #   nltk
-markupsafe==2.1.1
+markupsafe==2.1.5
     # via -r requirements/base.txt
-nltk==3.7
+nltk==3.8.1
     # via -r requirements/base.txt
-numpy==1.23.3
+numpy==1.24.4
     # via
     #   -r requirements/base.txt
     #   scipy
-pyparsing==3.0.9
+pyparsing==3.1.2
     # via -r requirements/base.txt
-regex==2022.9.11
+regex==2023.12.25
     # via
     #   -r requirements/base.txt
     #   nltk
-scipy==1.9.1
+scipy==1.10.1
     # via -r requirements/base.txt
-tqdm==4.64.1
+tqdm==4.66.2
     # via
     #   -r requirements/base.txt
     #   nltk