Merge pull request #339 from SCM-NV/310

REL: Release nano-qmflows 0.12.0

.github/workflows/pypi.yaml

@@ -0,0 +1,70 @@
+name: Publish
+
+on:
+  release:
+    types: [published]
+
+jobs:
+  build:
+    name: Build wheels (${{ matrix.os }}; py ${{ matrix.version }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [macos-latest, ubuntu-latest]
+        version: ["3.8", "3.9", "3.10"]
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Setup conda
+        uses: s-weigand/setup-conda@v1
+        with:
+          update-conda: false
+
+      - name: Install dependencies
+        run: |
+          conda create -n test -c conda-forge python=${{ matrix.version }} boost eigen libint==2.6.0 highfive
+          source $CONDA/bin/activate test
+          pip install Cython setuptools wheel pybind11>=2.2.4
+
+      - name: Conda info
+        run: |
+          source $CONDA/bin/activate test
+          conda info
+
+      - name: Conda list
+        run: conda list -n test
+
+      - name: Build wheels
+        run: |
+          source $CONDA/bin/activate test
+          if [[ "${{ matrix.os }}" == "ubuntu-latest" ]] && [[ "${{ matrix.version }}" == "3.10" ]]; then
+            python setup.py sdist bdist_wheel
+          else
+            python setup.py bdist_wheel
+          fi
+
+      - name: Upload wheels
+        uses: actions/upload-artifact@v2
+        with:
+          path: dist
+
+  publish:
+    name: Publish wheels
+    runs-on: ubuntu-latest
+    needs: [build]
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Download wheels
+        uses: actions/download-artifact@v2
+
+      - name: Show wheels
+        run: ls -l artifact/
+
+      - name: Publish wheels
+        uses: pypa/gh-action-pypi-publish@master
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_TOKEN }}
+          packages_dir: artifact/

.github/workflows/pythonapp.yml

@@ -1,4 +1,4 @@
-name: build
+name: test
 
 on:
   push:
@@ -7,8 +7,8 @@ on:
   pull_request:
 
 jobs:
-  build:
-    name: ${{ matrix.os }} (py ${{ matrix.python-version }}; CP2K ${{ matrix.cp2k }}; gcc ${{ matrix.gcc }})
+  test:
+    name: Test ${{ matrix.os }}; py ${{ matrix.python-version }}; CP2K ${{ matrix.cp2k }}; gcc ${{ matrix.gcc }}
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false

.gitignore

@@ -93,4 +93,5 @@ input_parameters.yml
 .mypy_cache/
 
 # temporal files
-tmp
+tmp
+.DS_Store

CHANGELOG.md

@@ -1,11 +1,19 @@
 # Change Log
 
-# 0.11.1 (Unrelease)
+# 0.12.0 (17/11/2021)
 
 ## New
-* Support Python 3.9
+* Support Python 3.9 and 3.10
 * Allow to compute the spectrum of multiple stack geometries (324)
 
+## Changed
+* Check for duplicate keys when loading .yaml files.
+* Make cell parameters optional.
+
+## Fixed
+* Various fixes.
+
+
 # 0.11.0 (04/12/2020)
 ## New
 * Print CP2K err/out files if the calculation fails (#150)
@@ -123,9 +131,9 @@
  * Compute the overlap integrals to calculate the derivative coupling and the multipole integrals using [libint2](https://github.com/evaleev/)
  * Used `openmp` to compute the integrals in all the available cores
  * New dependencies: [eigen](http://eigen.tuxfamily.org/dox/), [highfive](https://github.com/BlueBrain/HighFive/tree/master/include/highfive), [libint2](https://github.com/evaleev/libint/wiki) and [pybind11](https://pybind11.readthedocs.io/en/master/)
- 
+
 ### Deleted
- 
+
  * Python/Cython implementation of the overlap integrals
  * Unused functionality replaced by [libint2](https://github.com/evaleev/)
 
@@ -200,8 +208,8 @@ The following actions were performed:
 * Validate input files with json schemas
 * Refactor the workflow API
 * Used [noodles==0.3.1](https://github.com/NLeSC/noodles) and [qmflows==0.3.0](https://github.com/SCM-NV/qmflows)
-   
-   
+
+
 ### Removed
 
 * Dead code from `workflow_cube`

README.rst

@@ -27,7 +27,7 @@ In order to install the **nano-qmflows** library you need to install *Miniconda*
 Then,  to install the **nano-qmflows** library type the following commands inside the conda environment:
   - ``conda create -n qmflows -c conda-forge boost eigen libint==2.6.0 highfive``
   - ``conda activate qmflows``
-  - ``pip install git+https://github.com/SCM-NV/nano-qmflows@master --upgrade``
+  - ``pip install nano-qmflows --upgrade``
 
 .. note::
    For GCC <7 one has to pass ``eigen=3.3``.

docs/conf.py

@@ -19,7 +19,7 @@
 # -- Project information -----------------------------------------------------
 
 project = 'nano-qmflows'
-copyright = '2020, Felipe Zapata and Ivan Infante'
+copyright = '2021, Felipe Zapata and Ivan Infante'
 author = 'Felipe Zapata and Ivan Infante'
 
 here = os.path.dirname(__file__)

nanoqm/__version__.py

@@ -1 +1 @@
-__version__ = '0.11.0'
+__version__ = '0.12.0'

setup.cfg

@@ -1,5 +1,6 @@
 [metadata]
 description_file = README.rst
+license_file = LICENSE
 
 [aliases]
 # Define `python setup.py test`

setup.py

@@ -142,20 +142,28 @@ def build_extensions(self):
     long_description_content_type='text/markdown',
     packages=find_packages(),
     classifiers=[
-        'License :: OSI Approved :: Apache-2.0',
+        'License :: OSI Approved :: Apache Software License',
+        'Natural Language :: English',
         'Intended Audience :: Science/Research',
         'programming language :: python :: 3.8',
         'programming language :: python :: 3.9',
         'programming language :: python :: 3.10',
         'development status :: 4 - Beta',
         'intended audience :: science/research',
-        'topic :: scientific/engineering :: chemistry'
+        'topic :: scientific/engineering :: chemistry',
+        'Typing :: Typed',
     ],
     install_requires=[
-        'h5py', 'mendeleev', 'more-itertools', 'noodles==0.3.3', 'numpy',
-        'scipy', 'schema', 'pyyaml>=5.1',
+        'h5py',
+        'mendeleev',
+        'more-itertools',
+        'noodles==0.3.3',
+        'numpy',
+        'scipy',
+        'schema',
+        'pyyaml>=5.1',
         'plams>=1.5.1',
-        'qmflows@git+https://github.com/SCM-NV/qmflows@master'
+        'qmflows>=0.11.0',
     ],
     cmdclass={'build_ext': BuildExt},
     ext_modules=[ext_pybind],
@@ -178,7 +186,7 @@ def build_extensions(self):
     },
     include_package_data=True,
     package_data={
-        'nanoqm': ['basis/*.json', 'basis/BASIS*', 'basis/GTH_POTENTIALS']
+        'nanoqm': ['basis/*.json', 'basis/BASIS*', 'basis/GTH_POTENTIALS', 'py.typed']
     },
     entry_points={
         'console_scripts': [

test_requirements.txt

@@ -22,4 +22,4 @@ scipy
 schema
 pyyaml>=5.1
 plams>=1.5.1
-qmflows@git+https://github.com/SCM-NV/qmflows@master
+qmflows>=0.11.0