Follow Python standard packaging guidelines (#389)

Author: jan-janssen

.github/workflows/deploy.yml

@@ -32,7 +32,7 @@ jobs:
       run: |
         cp .ci_support/environment-old.yml environment.yml
         python .ci_support/release.py; cat pyproject.toml
-        git update-index --assume-unchanged pyproject.toml pylammpsmpi/_version.py
+        git update-index --assume-unchanged pyproject.toml src/pylammpsmpi/_version.py
         hatchling build -t sdist -t wheel
     - name: Publish distribution 📦 to PyPI
       uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/pipeline.yml

@@ -13,7 +13,7 @@ jobs:
     - uses: psf/black@stable
       with:
         options: "--check --diff"
-        src: ./${{ github.event.repository.name }}
+        src: ./src/${{ github.event.repository.name }}
 
   black_fix:  # in most cases pre-commit is faster
     needs: [black]
@@ -29,7 +29,7 @@ jobs:
       uses: psf/black@stable
       with:
         options: ""
-        src: "./${{ github.event.repository.name }}"
+        src: "./src/${{ github.event.repository.name }}"
     - name: commit
       run: |
         git config --local user.email "pyiron@mpie.de"

pyproject.toml

@@ -48,7 +48,7 @@ include = [
 ]
 
 [tool.hatch.build.hooks.vcs]
-version-file = "pylammpsmpi/_version.py"
+version-file = "src/pylammpsmpi/_version.py"
 
 [tool.ruff]
 exclude = [".ci_support", "docs", "notebooks", "setup.py", "_version.py"]
@@ -91,18 +91,18 @@ ignore = [
 
 [tool.hatch.build.targets.sdist]
 include = [
-    "pylammpsmpi"
+    "src/pylammpsmpi"
 ]
 
 [tool.hatch.build.targets.wheel]
 packages = [
-    "pylammpsmpi"
+    "src/pylammpsmpi"
 ]
 
 [tool.hatch.version]
 source = "vcs"
-path = "pylammpsmpi/_version.py"
+path = "src/pylammpsmpi/_version.py"
 
 [tool.coverage.run]
-omit = ["pylammpsmpi/_version.py", "tests/*"]
+source = ["pylammpsmpi"]
 command_line = "-m unittest discover tests"