Merge pull request #87 from OpenFreeEnergy/add_ci_package_build

add check_packaging to ci

.github/workflows/ci.yaml

@@ -33,7 +33,7 @@ jobs:
           - "3.12"
         include:
           - os: 'macos'
-            python-version: "3.11" 
+            python-version: "3.11"
 
     steps:
       - uses: actions/checkout@v4
@@ -63,7 +63,7 @@ jobs:
 
       - name: "Environment Information"
         run: |
-          micromamba info 
+          micromamba info
           micromamba list
 
       - name: "Run tests"
@@ -88,3 +88,41 @@ jobs:
           env_vars: OS,PYTHON
           fail_ci_if_error: True
           verbose: True
+
+  check_packaging:
+    runs-on: ubuntu-latest
+    timeout-minutes: 30
+
+    steps:
+    - uses: actions/checkout@v4
+
+    - uses: mamba-org/setup-micromamba@v1
+      with:
+          environment-file: environment.yml
+          environment-name: kartograf
+
+    - name: install_deps
+      run: |
+        python -m pip install -U pip pipx wheel build
+
+    - name: build_package_sdist
+      run: pipx run build --sdist
+
+    - name: check_package_build
+      run: |
+        DISTRIBUTION=$(ls -t1 dist/kartograf-*.tar.gz | head -n1)
+        test -n "${DISTRIBUTION}" || { echo "no distribution dist/kartograf-*.tar.gz found"; exit 1; }
+
+    - name: install sdist
+      working-directory: ./dist
+      run: |
+        ls -a .
+        python -m pip install kartograf-*.tar.gz
+        du -sh kartograf-*.tar.gz
+
+    - name: check install
+      run: pip list
+
+    - name: run tests
+      working-directory: ./dist
+      run: python -m pytest -n logical --pyargs kartograf

pyproject.toml

@@ -14,7 +14,6 @@ dependencies = [
   'scipy',
   'numpy',
   'dill',
-  'gufe',
 ]
 description="Kartograf is a package for geometrically mapping atoms of two molecules."
 readme="README.md"
@@ -55,4 +54,5 @@ license-files = ["LICENSE"]
 where = ['src']
 
 [tool.setuptools.package-data]
-kartograf = ["tests/data/*.pdb", "tests/data/*.sdf"]
+kartograf = ["tests/data/*.pdb", "tests/data/*.sdf"]
+