Merge pull request #254 from SCM-NV/pypi

BLD: Add a GitHub Actions workflow for automatic PyPi publishing

.github/workflows/pypi.yml

@@ -0,0 +1,34 @@
+name: Publish
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  publish:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Set up Python
+        uses: actions/setup-python@v2
+
+      - name: Install dependencies
+        run: pip install wheel twine
+
+      - name: Python info
+        run: |
+          which python
+          python --version
+
+      - name: Installed packages
+        run: pip list
+
+      - name: Build the package
+        run: python setup.py sdist bdist_wheel
+
+      - name: Publish the package
+        uses: pypa/gh-action-pypi-publish@master
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_TOKEN }}

setup.cfg

@@ -1,5 +1,6 @@
 [metadata]
 description-file = README.rst
+license-file = LICENSE.md
 
 [aliases]
 # Define `python setup.py test`

setup.py

@@ -37,7 +37,7 @@ def readme():
     name='qmflows',
     version=version['__version__'],
     description='Automation of computations in quantum chemistry',
-    license='Apache 2.0',
+    license='LGPLv3',
     url='https://github.com/SCM-NV/qmflows',
     author=['Felipe Zapata'],
     author_email='f.zapata@esciencecenter.nl',
@@ -60,18 +60,28 @@ def readme():
     },
     python_requires='>=3.6',
     classifiers=[
+        'License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)',
         'Intended Audience :: Science/Research',
         'Programming Language :: Python :: 3.6',
         'Programming Language :: Python :: 3.7',
         'Programming Language :: Python :: 3.8',
         'Programming Language :: Python :: 3.9',
         'Development Status :: 5 - Production/Stable',
         'Intended Audience :: Science/Research',
-        'Topic :: Scientific/Engineering :: Chemistry'
+        'Topic :: Scientific/Engineering :: Chemistry',
+        'Typing :: Typed',
+    ],
+    install_requires=[
+        'more-itertools',
+        'h5py',
+        'numpy',
+        'pandas',
+        'noodles==0.3.3',
+        'plams>=1.5.1',
+        'pyparsing',
+        'pyyaml>=5.1',
+        'filelock',
     ],
-    install_requires=['more-itertools', 'h5py', 'numpy', 'pandas', 'noodles==0.3.3',
-                      'plams@git+https://github.com/SCM-NV/PLAMS@master',
-                      'pyparsing', 'pyyaml>=5.1', 'filelock'],
     extras_require={
         'test': tests_require,
         'doc': tests_require