From 972dbe9ff58cdcbc82dac9883654e312de1b6508 Mon Sep 17 00:00:00 2001
From: marvinfriede <51965259+marvinfriede@users.noreply.github.com>
Date: Fri, 13 Jan 2023 11:28:46 +0100
Subject: [PATCH 1/3] Add workflow for testing

---
 .github/workflows/test.yml | 88 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 88 insertions(+)
 create mode 100644 .github/workflows/test.yml

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
new file mode 100644
index 0000000..948504a
--- /dev/null
+++ b/.github/workflows/test.yml
@@ -0,0 +1,88 @@
+name: CI
+
+on: [push, pull_request]
+
+env:
+  M_BUILD_DIR: _build_meson
+  C_BUILD_DIR: _build_cmake
+  PIP_PACKAGES: >-
+    meson==0.55.3
+    ninja
+    cmake
+    gcovr
+jobs:
+  gcc-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+        gcc_v: [9, 10]
+
+    env:
+      FC: gfortran
+      CC: gcc
+      GCC_V: ${{ matrix.gcc_v }}
+      OMP_NUM_THREADS: 2,1
+      PYTHON_V: 3.8
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - uses: actions/setup-python@v1
+      with:
+        python-version: ${{ env.PYTHON_V }}
+
+    - name: Install GCC (OSX)
+      if: contains(matrix.os, 'macos')
+      run: |
+        ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
+        ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
+        ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++
+ 
+    - name: Install GCC (Linux)
+      if: contains(matrix.os, 'ubuntu')
+      run: >-
+        sudo update-alternatives
+        --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100
+        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }}
+        --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
+    
+    - name: Install CBLAS and LAPACKE
+      if: contains(matrix.os, 'ubuntu')
+      run: sudo apt-get install libopenblas-dev liblapacke liblapacke-dev libatlas-base-dev
+
+    - name: Install meson and test dependencies
+      run: pip3 install ${{ env.PIP_PACKAGES }}
+
+    - name: Configure build
+      run: >-
+        meson setup ${{ env.M_BUILD_DIR }}
+        --buildtype=debug
+        --prefix=$PWD/_dist
+        --libdir=lib
+        --warnlevel=0
+        -Db_coverage=${{ env.COVERAGE }}
+      env:
+        COVERAGE: ${{ contains(matrix.os, 'ubuntu') && 'true' || 'false' }}
+
+    - name: Build library
+      run: meson compile -C ${{ env.M_BUILD_DIR }}
+
+    - name: Run unit tests
+      run: |
+         meson test -C ${{ env.M_BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2
+
+    - name: Create coverage report
+      if: contains(matrix.os, 'ubuntu')
+      run: |
+         ninja -C ${{ env.M_BUILD_DIR }} coverage
+
+    - name: Install project
+      run: |
+        meson install -C ${{ env.M_BUILD_DIR }} --no-rebuild
+        echo "DFTD4_PREFIX=$PWD/_dist" >> $GITHUB_ENV
+ 
+    - name: Upload coverage report
+      uses: codecov/codecov-action@v1

From 9ce9338becdde20b92bf669c68ffddca6f686fce Mon Sep 17 00:00:00 2001
From: marvinfriede <51965259+marvinfriede@users.noreply.github.com>
Date: Fri, 13 Jan 2023 11:29:05 +0100
Subject: [PATCH 2/3] Remove `extern "C"`

---
 include/dftd_cblas.h | 2 --
 1 file changed, 2 deletions(-)

diff --git a/include/dftd_cblas.h b/include/dftd_cblas.h
index 4cfb1d1..eb73982 100644
--- a/include/dftd_cblas.h
+++ b/include/dftd_cblas.h
@@ -19,10 +19,8 @@
 
 #include "dftd_matrix.h"
 
-extern "C" {
 #include "cblas.h"
 #include "lapacke.h"
-}
 
 namespace dftd4 {
 

From 22a6c64397774bae4bb6290258aa452ea6f59ad4 Mon Sep 17 00:00:00 2001
From: marvinfriede <51965259+marvinfriede@users.noreply.github.com>
Date: Fri, 13 Jan 2023 12:51:25 +0100
Subject: [PATCH 3/3] Update versions

---
 .github/workflows/test.yml | 143 +++++++++++++++++++++----------------
 1 file changed, 81 insertions(+), 62 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 948504a..f3caa28 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -1,12 +1,27 @@
 name: CI
 
-on: [push, pull_request]
+on:
+  push:
+    branches:
+      - master
+    paths-ignore:
+      - "docs/**"
+      - "*.md"
+      - "*.rst"
+
+  pull_request:
+    paths-ignore:
+      - "docs/**"
+      - "*.md"
+      - "*.rst"
+
+  workflow_dispatch:
 
 env:
   M_BUILD_DIR: _build_meson
   C_BUILD_DIR: _build_cmake
   PIP_PACKAGES: >-
-    meson==0.55.3
+    meson>=0.45
     ninja
     cmake
     gcovr
@@ -17,7 +32,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        gcc_v: [9, 10]
+        gcc_v: [9, 10, 11, 12]
 
     env:
       FC: gfortran
@@ -27,62 +42,66 @@ jobs:
       PYTHON_V: 3.8
 
     steps:
-    - name: Checkout code
-      uses: actions/checkout@v2
-
-    - uses: actions/setup-python@v1
-      with:
-        python-version: ${{ env.PYTHON_V }}
-
-    - name: Install GCC (OSX)
-      if: contains(matrix.os, 'macos')
-      run: |
-        ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
-        ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
-        ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++
- 
-    - name: Install GCC (Linux)
-      if: contains(matrix.os, 'ubuntu')
-      run: >-
-        sudo update-alternatives
-        --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100
-        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }}
-        --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
-    
-    - name: Install CBLAS and LAPACKE
-      if: contains(matrix.os, 'ubuntu')
-      run: sudo apt-get install libopenblas-dev liblapacke liblapacke-dev libatlas-base-dev
-
-    - name: Install meson and test dependencies
-      run: pip3 install ${{ env.PIP_PACKAGES }}
-
-    - name: Configure build
-      run: >-
-        meson setup ${{ env.M_BUILD_DIR }}
-        --buildtype=debug
-        --prefix=$PWD/_dist
-        --libdir=lib
-        --warnlevel=0
-        -Db_coverage=${{ env.COVERAGE }}
-      env:
-        COVERAGE: ${{ contains(matrix.os, 'ubuntu') && 'true' || 'false' }}
-
-    - name: Build library
-      run: meson compile -C ${{ env.M_BUILD_DIR }}
-
-    - name: Run unit tests
-      run: |
-         meson test -C ${{ env.M_BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2
-
-    - name: Create coverage report
-      if: contains(matrix.os, 'ubuntu')
-      run: |
-         ninja -C ${{ env.M_BUILD_DIR }} coverage
-
-    - name: Install project
-      run: |
-        meson install -C ${{ env.M_BUILD_DIR }} --no-rebuild
-        echo "DFTD4_PREFIX=$PWD/_dist" >> $GITHUB_ENV
- 
-    - name: Upload coverage report
-      uses: codecov/codecov-action@v1
+      - name: Checkout code
+        uses: actions/checkout@v3
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ env.PYTHON_V }}
+
+      - name: Install GCC ${{ matrix.GCC_V }} (OSX)
+        if: contains(matrix.os, 'macos')
+        run: |
+          ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
+          ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
+          ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++
+
+      - name: Install GCC (Linux)
+        if: contains(matrix.os, 'ubuntu')
+        run: >-
+          sudo update-alternatives
+          --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100
+          --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }}
+          --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
+
+      - name: Install CBLAS and LAPACKE
+        if: contains(matrix.os, 'ubuntu')
+        run: sudo apt-get install libopenblas-dev liblapacke liblapacke-dev libatlas-base-dev
+
+      - name: Install meson and test dependencies
+        run: pip3 install ${{ env.PIP_PACKAGES }}
+
+      - name: Configure build
+        run: >-
+          meson setup ${{ env.M_BUILD_DIR }}
+          --buildtype=debug
+          --prefix=$PWD/_dist
+          --libdir=lib
+          --warnlevel=0
+          -Db_coverage=${{ env.COVERAGE }}
+        env:
+          COVERAGE: ${{ contains(matrix.os, 'ubuntu') && 'true' || 'false' }}
+
+      - name: Build library
+        run: meson compile -C ${{ env.M_BUILD_DIR }}
+
+      - name: Run unit tests
+        run: |
+          meson test -C ${{ env.M_BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2
+
+      - name: Create coverage report
+        if: matrix.os == 'ubuntu-latest' && matrix.GCC_V == '11'
+        run: |
+          ninja -C ${{ env.M_BUILD_DIR }} coverage
+
+      - name: Install project
+        run: |
+          meson install -C ${{ env.M_BUILD_DIR }} --no-rebuild
+          echo "DFTD4_PREFIX=$PWD/_dist" >> $GITHUB_ENV
+
+      - name: Upload coverage to Codecov
+        uses: codecov/codecov-action@v3
+        if: matrix.os == 'ubuntu-latest' && matrix.GCC_V == '11'
+        with:
+          files: ./coverage.xml # optional