Added qmllib optional flag

.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

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
 

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"
 

rmsd/calculate_rmsd.py

@@ -7,7 +7,7 @@
 https://github.com/charnley/rmsd
 """
 
-__version__ = "1.5.1"
+__version__ = "1.6.0"
 
 import argparse
 import copy

rmsd/version.py

@@ -1 +1 @@
-__version__ = "1.5.1"
+__version__ = "1.6.0"