CI: Switch intel build to ifx

.github/workflows/gfortran.yml

@@ -21,6 +21,7 @@ env:
   # Reported by many people also at:
   # https://github.com/codecov/codecov-action/issues/926
   CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
+  FORCE_COLOR: 1
 
 jobs:
 
@@ -88,7 +89,6 @@ jobs:
         path: ~/pfunit/build/installed
         # To force a pFUnit rebuild (bust the cache), make a change to install_pfunit.sh
         key: ${{ runner.os }}-ubuntu20.04-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }}
-        save-always: true
 
     - name: Download and build pFUnit
       if: steps.pfunit-cache.outputs.cache-hit != 'true'
@@ -108,10 +108,9 @@ jobs:
       with:
         name: ${{env.CODECOV_NAME}}
         flags: unittests
-        fail_ci_if_error: true
+        fail_ci_if_error: false
 
     - name: Run End-to-End tests
-      if: always()
       run: make e2etest
 
     - name: Codecov upload
@@ -121,42 +120,24 @@ jobs:
         fail_ci_if_error: true
 
   intel_build:
-    name: Intel OneAPI build
-    runs-on: ubuntu-20.04
-    env:
-      FC: mpiifort
-      # Use GCC for C++ code to speed up the build
-      #CC: icc
-      #CXX: icpc
-      APT_PACKAGES: >-
-        intel-oneapi-compiler-fortran
-        intel-oneapi-mpi
-        intel-oneapi-mpi-devel
-      # intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
+    name: Intel build
+    runs-on: ubuntu-22.04
 
     steps:
     - uses: actions/checkout@v4
       with:
         fetch-depth: 2
 
-    - name: Add Intel repository
-      run: |
-        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
-        sudo apt-get update
-
-    - name: Install Intel oneAPI compiler
-      run: |
-        sudo apt-get install ${{ env.APT_PACKAGES }}
-        source /opt/intel/oneapi/setvars.sh
-        printenv >> $GITHUB_ENV
+    - uses: fortran-lang/setup-fortran@v1
+      id: setup-fortran
+      with:
+        compiler: intel # ifx
+        version: '2024.1'
 
     - name: Build ABIN
-      run: ./configure --mpi "" && make
+      run: ./configure && make
       env:
-        FFLAGS: -O0 -fopenmp -warn all,noextern
+        FFLAGS: -O0 -qopenmp -warn all,noextern
 
     - name: Run End-to-End tests
       run: make e2etest
@@ -206,14 +187,12 @@ jobs:
 
   optimized_build:
     name: Optimized build
-    # NOTE: We use a more recent Ubuntu version here
-    # so we can test more recent GCC versions.
     runs-on: ubuntu-22.04
     needs: basic_build
     strategy:
       fail-fast: false
       matrix:
-         gcc_v: [9, 11, 12]
+         gcc_v: [9, 12]
     env:
       FC: gfortran
       GCC_V: ${{ matrix.gcc_v}}
@@ -233,7 +212,6 @@ jobs:
       with:
         path: ~/pfunit/build/installed
         key: ${{ runner.os }}-ubuntu22.04-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }}
-        save-always: true
 
     - name: Download and build pFUnit
       if: steps.pfunit-cache.outputs.cache-hit != 'true'
@@ -272,7 +250,6 @@ jobs:
       with:
         path: ~/pfunit/build/installed
         key: ${{ runner.os }}-ubuntu22.04-pfunit-gfortran-default-${{ hashFiles('dev_scripts/install_pfunit.sh') }}
-        save-always: true
 
     - name: Download and build pFUnit
       if: steps.pfunit-cache.outputs.cache-hit != 'true'
@@ -341,7 +318,6 @@ jobs:
       with:
         path: ~/mpich/${{ env.MPICH_V }}/install
         key: ${{runner.os}}-ubuntu20.04-mpich${{ env.MPICH_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('dev_scripts/install_mpich.sh')}}
-        save-always: true
 
     - name: Build and Install MPICH
       if: steps.mpich-cache.outputs.cache-hit != 'true'
@@ -395,7 +371,6 @@ jobs:
       with:
         path: ~/openmpi/${{ env.OPENMPI_V }}/install
         key: ${{runner.os}}-ubuntu20.04-openmpi${{ env.OPENMPI_V }}-gfortran-default-${{hashFiles('dev_scripts/install_openmpi.sh')}}
-        save-always: true
 
     - name: Build and Install OpenMPI
       if: steps.openmpi-cache.outputs.cache-hit != 'true'
@@ -440,7 +415,6 @@ jobs:
       with:
         path: ~/plumed/${{ env.PLUMED_V }}/install
         key: ${{runner.os}}-ubuntu20.04-plumed${{env.PLUMED_V}}-gcc-default-${{hashFiles('dev_scripts/install_plumed.sh')}}
-        save-always: true
 
     - name: Build and Install PLUMED
       if: steps.plumed-cache.outputs.cache-hit != 'true'

tests/SHAKE/NUM_THRE

@@ -0,0 +1 @@
+12

water_potentials/ps.cpp

@@ -27,7 +27,7 @@ namespace {
 
 // two body parameters
 const double reoh = 0.958649;
-const double thetae = 104.3475;
+// const double thetae = 104.3475;
 const double b1 = 2.0;
 const double roh = 0.9519607159623009;
 const double alphaoh = 2.587949757553683;