Added qmllib optional flag (#118)

* Add optional flag for qmllib * Fixed publish wheels, only only sdist (#119) --------- Co-authored-by: David Hotham <[email protected]>
charnley · Nov 30, 2024 · 0f6a7ce · 0f6a7ce
1 parent e1f0713
commit 0f6a7ce
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Showing 3 changed files with 9 additions and 3 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -31,4 +31,6 @@ jobs:
       - run: make format python=python
       - run: make build python=python
       - run: make test-dist python=python
-      - run: pip install dist/*
+      - run: for x in dist/*; do pip uninstall -y rmsd && pip install $x; done
+      - run: pip uninstall -y rmsd && pip install $(find dist -name "*.whl" | tail -n 1)[qml]
+      - run: which calculate_rmsd
diff --git a/Makefile b/Makefile
@@ -42,10 +42,10 @@ cov:
 	${python} -m pytest --cov=${package} --cov-config .coveragerc --cov-report html tests
 
 build:
-	${python} -m build --sdist --skip-dependency-check  .
+	${python} -m build --skip-dependency-check  .
 
 upload:
-	${python} -m twine upload ./dist/*.tar.gz
+	${python} -m twine upload ./dist/*
 
 ## Version
 

diff --git a/pyproject.toml b/pyproject.toml
@@ -18,8 +18,12 @@ classifiers = [
     "Topic :: Scientific/Engineering :: Chemistry",
 ]
 keywords = ["pdb", "atoms", "kabsch", "reordering", "rotation", "xyz", "rmsd"]
+
 dependencies=["numpy", "scipy"]
 
+[project.optional-dependencies]
+qml = ["qmllib"]
+
 [project.urls]
 Homepage = "https://github.com/charnley/rmsd"