Merge pull request #58 from dftlibs/radovan/v2.1.1

Work towards v2.1.1

.github/workflows/build-wheels.yml

@@ -16,7 +16,7 @@ jobs:
 
     steps:
     - name: Checkout
-      uses: actions/checkout@v2
+      uses: actions/checkout@v4
     - name: Build wheels
       uses: messense/maturin-action@v1
       with:

.github/workflows/package-pypi.yml

@@ -0,0 +1,38 @@
+name: Package-PyPI
+
+on:
+  release:
+    types: [created]
+
+jobs:
+  build:
+    permissions: write-all
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
+        os: [ubuntu-latest, macOS-latest, windows-latest]
+
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install Python dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install -r requirements.txt
+    - name: Build crate
+      run: cargo build --verbose
+    - name: Test crate
+      run: cargo test --verbose
+    - name: Maturin build and publish
+      run:
+        maturin publish --no-sdist -u __token__ -i python
+      env:
+        MATURIN_PASSWORD: ${{ secrets.PYPI_TOKEN }}
+
+# notes:
+# - for test-pypi: maturin publish --no-sdist -u __token__ -i python -r https://test.pypi.org/legacy/

.github/workflows/test.yml

@@ -12,14 +12,14 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        python-version: [3.6, 3.7, 3.8, 3.9]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         os: [ubuntu-latest]
 
     steps:
     - name: Checkout
-      uses: actions/checkout@v2
+      uses: actions/checkout@v4
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v1
+      uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
     - name: Build crate

CHANGES.rst → CHANGES.md

@@ -1,11 +1,15 @@
+# Changelog
 
 
-Changelog
-=========
+## Version 2.1.1
 
+Released on 2021-07-31.
 
-Version 2.1.0
--------------
+- Package for Python 3.10, 3.11, and 3.12.
+- Updated dependencies and workflows.
+
+
+## Version 2.1.0
 
 Released on 2021-05-27.
 
@@ -15,26 +19,23 @@ Released on 2021-05-27.
   (`radial_grid_lmg_bse`).
 
 
-Version 2.0.2
--------------
+## Version 2.0.2
 
 Released on 2021-05-23.
 
 - Better error message for invalid inputs to angular_grid.
 - Improve package metadata.
 
 
-Version 2.0.1
--------------
+## Version 2.0.1
 
 Released on 2021-01-04.
 
 - Test and build also for Python 3.9.
 - Export also __version__.
 
 
-Version 2.0.0
--------------
+## Version 2.0.0
 
 Released on 2021-01-03.
 
@@ -55,25 +56,22 @@ The API changed for easier maintenance and simpler use:
   <https://github.com/dftlibs/numgrid/issues/43>`__).
 
 
-Version 1.1.2
--------------
+## Version 1.1.2
 
 Released on 2020-08-14.
 
 - Unpin version dependencies for Numpy and CFFI.
 
 
-Version 1.1.1
--------------
+## Version 1.1.1
 
 Released on 2020-04-09.
 
 - Build warning removed.
 - Add .zenodo.json.
 
 
-Version 1.1.0
--------------
+## Version 1.1.0
 
 Released on 2019-05-03.
 
@@ -84,14 +82,12 @@ Released on 2019-05-03.
   (this uses https://github.com/MolSSI-BSE/basis_set_exchange).
 
 
-Version 1.0.2
--------------
+## Version 1.0.2
 
 Released on 2018-10-24.
 
 
-Grid memory management is now client-side
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+### Grid memory management is now client-side
 
 This was done to simplify memory management and avoid memory leaks and
 strange effects. The client can now query the number of grid points
@@ -100,29 +96,25 @@ is not a problem in practice. For the Python interface this is not a
 problem at all since it takes care of that.
 
 
-Compute one center at a time
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+### Compute one center at a time
 
 Motivation was to simplify code and to make it possible to pre-compute a
 grid for a certain atom/basis type. This also means that the code can be
 optimized and parallelized on the client side.
 
 
-Full basis set does not need to be provided
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+### Full basis set does not need to be provided
 
 Great simplification. All that is needed now is the steepest exponent
 and a set of smallest exponents for each angular momentum.
 
 
-Separate arrays for x, y, z, and weights
-~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+### Separate arrays for x, y, z, and weights
 
 They can be recombined on the client side but it makes it easier to
 understand how the grid information is stored in memory.
 
 
-Version 0.5.0
--------------
+## Version 0.5.0
 
 Released on 2016-12-26.