feat(hf): add a basic HF example

.github/workflows/build_docs.yml

@@ -1,71 +1,66 @@
-name: Build documentation
+name: Build and Deploy Documentation
+
+on:
+  push:
+    branches:
+      - main
+  pull_request:
+    branches:
+      - main
+
 concurrency:
-  group: ${{ github.workflow }}-${{ github.head_ref }}
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
   cancel-in-progress: true
-on: [push, pull_request]
+
 jobs:
   build_docs:
     name: Build documentation
     runs-on: ubuntu-latest
-    strategy:
-      fail-fast: true
     steps:
-      - uses: actions/checkout@v3
-      - uses: mamba-org/setup-micromamba@v1
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Set up micromamba
+        uses: mamba-org/setup-micromamba@v1
         with:
           environment-file: environment.yml
-          init-shell: >-
-            bash
+          init-shell: bash
           cache-environment: true
           post-cleanup: 'all'
-      - name: Get external tags
+
+      - name: Prepare Doxygen prerequisites
         shell: bash -el {0}
         run: |
           cd apidocs
+          # Get external tags for C++ standard library linking
           mkdir -p tags
-          cd tags
-          curl https://upload.cppreference.com/mwiki/images/f/f8/cppreference-doxygen-web.tag.xml -o cppreference-doxygen-web.tag.xml
-      - name: Get Theme
-        shell: bash -el {0}
-        run: |
-          cd apidocs
+          curl -L https://upload.cppreference.com/mwiki/images/f/f8/cppreference-doxygen-web.tag.xml -o tags/cppreference-doxygen-web.tag.xml
+          # Get the Doxygen theme
           wget https://github.com/HaoZeke/doxyYoda/releases/download/0.0.2/doxyYoda_0.0.2.tar.gz
           tar xf doxyYoda_0.0.2.tar.gz
-      - name: Generate Docs
+
+      - name: Generate Doxygen documentation
         shell: bash -el {0}
-        run: |
-          doxygen apidocs/Doxygen-featom.cfg
-      - name: Archive artifact
-        shell: sh
-        if: runner.os == 'Linux'
-        run: |
-          tar \
-          --dereference --hard-dereference \
-          --exclude=.git \
-          --exclude=.github \
-          -cvf "$RUNNER_TEMP/artifact.tar" \
-          --directory=html .
-      - name: Upload artifacts
-        uses: actions/upload-artifact@v3
+        run: doxygen apidocs/Doxygen-featom.cfg
+
+      - name: Upload documentation artifact
+        uses: actions/upload-artifact@v4
         with:
           name: github-pages
-          path: ${{ runner.temp }}/artifact.tar
+          path: html/
           if-no-files-found: error
-  # Deploy job
   deploy:
-    # Add a dependency to the build job
     needs: build_docs
-    if: github.event_name == 'push' && github.repository == 'atomic-solvers/featom'
+    if: github.event_name == 'push' && github.ref == 'refs/heads/main' && github.repository == 'atomic-solvers/featom'
     permissions:
-      pages: write      # to deploy to Pages
-      id-token: write   # to verify the deployment originates from an appropriate source
-    # Deploy to the github-pages environment
+      pages: write
+      id-token: write
     environment:
       name: github-pages
       url: ${{ steps.deployment.outputs.page_url }}
-    # Specify runner + deployment step
+
     runs-on: ubuntu-latest
     steps:
       - name: Deploy to GitHub Pages
         id: deployment
-        uses: actions/deploy-pages@v2 # or the latest "vX.X.X" version tag for this action
+        uses: actions/deploy-pages@v4

.github/workflows/build_test.yml

@@ -1,7 +1,7 @@
 name: Build and Test
 
 concurrency:
-  group: ${{ github.workflow }}-${{ github.head_ref }}
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
   cancel-in-progress: true
 
 on:
@@ -11,82 +11,57 @@ on:
     branches: [main]
 
 jobs:
-  buildfpm:
+  build_and_test:
+    name: Build with ${{ matrix.build_system }}
     runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        build_system: [fpm, meson]
+
     steps:
       - name: Checkout code
-        uses: actions/checkout@v2
-      - name: Install packages
+        uses: actions/checkout@v4
+
+      - name: Install system dependencies
         run: |
-          set -ex
-          echo "Update information of package list.."
           sudo apt-get update
-          echo "Install Fortran compiler .."
-          sudo apt-get install -y gfortran
-          echo "Install OpenMP headers .."
-          sudo apt-get install -y libomp-dev
-          echo "Install lapack .."
-          sudo apt-get install -y libopenblas-dev liblapack-dev
-          echo "install meson"
-          sudo apt-get install -y meson
+          sudo apt-get install -y \
+            gfortran \
+            libomp-dev \
+            libopenblas-dev \
+            liblapack-dev \
+            meson
 
       - name: Install fpm
+        if: matrix.build_system == 'fpm'
         uses: fortran-lang/setup-fpm@v5
         with:
           fpm-version: 'v0.9.0'
 
-      - name: Build featom
+      - name: Build and Test (Debug) with fpm
+        if: matrix.build_system == 'fpm'
         run: |
-          set -ex
           fpm build
-
-      - name: Test featom
-        run: |
-          set -ex
           fpm test
-
-      - name: Test convergence
-        run: |
-          set -ex
           fpm run gpd_coulomb_schroed_nelements
 
-      - name: Test Release Mode
+      - name: Build and Test (Release) with fpm
+        if: matrix.build_system == 'fpm'
         run: |
-          set -ex
           fpm test --profile=release
           fpm run --profile=release gpd_coulomb_schroed_nelements
 
-  buildmeson:
-    runs-on: ubuntu-latest
-    steps:
-      - name: Checkout code
-        uses: actions/checkout@v2
-      - name: Install packages
-        run: |
-          set -ex
-          echo "Update information of package list.."
-          sudo apt-get update
-          echo "Install Fortran compiler .."
-          sudo apt-get install -y gfortran
-          echo "Install OpenMP headers .."
-          sudo apt-get install -y libomp-dev
-          echo "Install lapack .."
-          sudo apt-get install -y libopenblas-dev liblapack-dev
-          echo "install meson"
-          sudo apt-get install -y meson
-
-      - name: Build featom
+      - name: Configure and Build with meson
+        if: matrix.build_system == 'meson'
         run: |
-          set -ex
-          meson setup bbdir -Dwith_tests=True -Dwith_app=True
+          meson setup builddir -Dwith_tests=True -Dwith_app=True
+          meson compile -C builddir
 
-      - name: Test featom
-        run: |
-          set -ex
-          meson test -C bbdir
+      - name: Test with meson
+        if: matrix.build_system == 'meson'
+        run: meson test -C builddir
 
-      - name: Test convergence [release]
-        run: |
-          set -ex
-          meson compile -C bbdir
-          ./bbdir/app/gpd_coulomb_schroed_nelements
+      - name: Run convergence app with meson
+        if: matrix.build_system == 'meson'
+        run: ./builddir/app/gpd_coulomb_schroed_nelements

environment.yml

@@ -14,8 +14,7 @@ dependencies:
   - pkg-config
   - openblas
   - meson
-  - intel::intel-openmp
-  - mkl-devel=2023.2=ha770c72_49502
+  - openmp 
   - ninja
   - cmake
   # Documentation

meson.build

@@ -53,6 +53,7 @@ test_array = [#
   ['HarmonicDirac', 'testHarmonicDirac', 'test_harmonic_dirac.f90'],
   ['DftDiracFast', 'testDftDiracFast', 'test_dft_dirac_fast.f90'],
   ['DftSchroedFast', 'testDftSchroedFast', 'test_dft_schroed_fast.f90'],
+  ['HFSchroedFast', 'testHFSchroedFast', 'test_hf_schroed.f90'],
              ]
 foreach test : test_array
   test(test.get(0),