Modernize packaging (#65)

* Update packaging
* Add *.lock to gitignore

.github/workflows/gh-ci.yaml

@@ -44,6 +44,9 @@ jobs:
 
     steps:
     - uses: actions/checkout@v3
+      with:
+        fetch-depth: 0
+
     - name: Build information
       run: |
         uname -a
@@ -57,11 +60,9 @@ jobs:
         environment-file: devtools/environment.yml
         add-pip-as-python-dependency: true
         architecture: x64
-
         miniforge-variant: Mambaforge
         use-mamba: true
         channels: conda-forge, defaults
-
         activate-environment: propkatraj-test
         auto-update-conda: true
         auto-activate-base: false
@@ -85,8 +86,12 @@ jobs:
         which python
         which pip
         pip list
-        conda info
-        conda list
+        mamba info
+        mamba list
+
+    - name: Test imports
+      run: |
+        python -Ic "import propkatraj; print(propkatraj.__version__)"
 
     - name: Run tests
       run: |
@@ -132,7 +137,7 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
 
     - name: Set up Python ${{ needs.environment-config.outputs.stable-python-version }}
       uses: actions/setup-python@v4
@@ -141,10 +146,12 @@ jobs:
 
     - name: Install dependencies
       run: |
-        pip install setuptools cython numpy twine
+        pip install pipx twine
+
     - name: Build package
       run: |
-        python setup.py sdist
+        python -m pipx run build --sdist
+
     - name: Check package build
       run: |
         DISTRIBUTION=$(ls -t1 dist/propkatraj-*.tar.gz | head -n 1)

.gitignore

@@ -97,3 +97,6 @@ ENV/
 # propka junk
 current.pka
 current.propka_input
+
+# lock files
+*.lock

propkatraj/__init__.py

@@ -1,5 +1,4 @@
 from .propkatraj import PropkaTraj
 
-from ._version import get_versions
-__version__ = get_versions()['version']
-del get_versions
+from importlib.metadata import version
+__version__ = version('propkatraj')