Adds PyPI build and upload to deployment GH action

.github/workflows/Anaconda.yaml → .github/workflows/Deployment.yaml

@@ -1,4 +1,4 @@
-name: Anaconda
+name: Deployment
 
 on:
   push:
@@ -26,7 +26,7 @@ jobs:
 
       - uses: mamba-org/provision-with-micromamba@main
         with:
-          environment-file: devtools/conda-envs/conda_build_env.yaml
+          environment-file: devtools/conda-envs/deployment_env.yaml
           environment-name: test
           channels: conda-forge
           extra-specs: |
@@ -43,7 +43,7 @@ jobs:
         working-directory: ./devtools/conda-recipes/anaconda
         run: |
           export CVPACK_VERSION=${{ github.ref_name }}
-          echo "::group::Building cvpack $CVPACK_VERSION"
+          echo "::group::Building conda package for cvpack $CVPACK_VERSION"
           outdir=$(mktemp -d)
           conda mambabuild . --no-anaconda-upload -c conda-forge --output-folder $outdir
           echo "::endgroup::"
@@ -52,3 +52,12 @@ jobs:
           export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
           anaconda upload --user mdtools --force --label main $PACKAGE
           echo "::endgroup::"
+
+      - name: PyPI Build and Upload
+        shell: bash -l {0}
+        run: |
+          export CVPACK_VERSION=${{ github.ref_name }}
+          echo "::group::Building PyPI distribution for cvpack $CVPACK_VERSION"
+          python -m build
+          python -m twine upload -u __token__ -p ${{ secrets.PYPI_TOKEN }} --repository pypi dist/*
+          echo "::endgroup::"

devtools/conda-envs/conda_build_env.yaml → devtools/conda-envs/deployment_env.yaml

@@ -2,15 +2,20 @@ name: build
 channels:
   - conda-forge
 dependencies:
-    # Base depends
+  # Base dependencies
   - python
   - pip
   - numpy
   - openmm
   - pyyaml
   - xmltodict
 
-    # Conda build
+  # Conda build
   - anaconda-client
   - conda-build
   - boa
+
+  # PyPI build
+  - pip:
+    - build
+    - twine