Enable MPI tests

Signed-off-by: Cristian Le <[email protected]>

.github/workflows/step_test.yaml

@@ -21,7 +21,7 @@ jobs:
       - uses: pre-commit/[email protected]
 
   tests:
-    name: Check on ${{ matrix.toolchain }} toolchain
+    name: Check on ${{ matrix.toolchain }} toolchain ${{ matrix.mpi }}
     runs-on: ${{ matrix.os || 'ubuntu-latest' }}
     container: ${{ !matrix.os && 'ghcr.io/lecrisut/dev-env:main' || '' }}
     needs: [ pre-commit ]
@@ -30,23 +30,41 @@ jobs:
       fail-fast: false
       matrix:
         toolchain: [ gcc, llvm, intel ]
+        mpi: ['', openmpi, mpich, intel]
         include:
           # flang is missing features in 16.0.6
           - toolchain: llvm
             experimental: true
     steps:
       - name: Install missing packages
         run: dnf install -y bzip2 python-unversioned-command
+      - name: Load mpi module ${{ matrix.mpi }}
+        run: |
+          # Get interactive profile to be able to load modules
+          source /etc/profile
+          
+          # Save the current environment since we only want the added difference
+          printenv > orig_env
+          
+          # Load the relevant mpi module
+          module load mpi/${{ matrix.mpi }}
+          printenv > module_env
+          
+          diff orig_env module_env | sed -n 's/> //p' >> $GITHUB_ENV
+          
+          # Set MPI flag on
+          echo "WITH_MPI=ON" >> $GITHUB_ENV
+        if: ${{ matrix.mpi }}
       - name: Enable msvc toolchain on windows
         uses: ilammy/msvc-dev-cmd@v1
         if: contains(matrix.os, 'windows')
       - name: Activate Intel compilers
-        # Not elegant, it will propagate all environment variable.
-        # Intel does not provide a way to output the environment variables to a file
-        # Note: PATH needs to be exported to GITHUB_PATH otherwise it can be overwritten
         run: |
-          source /opt/intel/oneapi/setvars.sh
-          printenv >> $GITHUB_ENV
+          source /etc/profile
+          printenv > orig_env
+          module load compiler
+          printenv > module_env
+          diff orig_env module_env | sed -n 's/> //p' >> $GITHUB_ENV
           echo $PATH >> $GITHUB_PATH
         if: matrix.toolchain == 'intel'
       - uses: actions/checkout@v3

cmake/CMakePresets-CI.json

@@ -15,6 +15,10 @@
         "WANNIER90_TEST": {
           "type": "BOOL",
           "value": true
+        },
+        "WANNIER90_WITH_MPI": {
+          "type": "BOOL",
+          "value": "$env{WITH_MPI}"
         }
       },
       "errors": {