Surface floating-point operation errors in Github CI

.github/workflows/gfortran.yml

@@ -16,7 +16,7 @@ jobs:
          gcc_v: [7, 8, 9]
     env:
       FC: gfortran
-      FFLAGS: -O0 -fopenmp -Wall --coverage
+      FFLAGS: -O0 -fopenmp -Wall --coverage -ffpe-trap=invalid,zero,overflow,denormal
       GCC_V: ${{ matrix.gcc_v}}
 
     steps:
@@ -33,13 +33,13 @@ jobs:
       with:
         path: ~/pfunit/build/installed
         # To force a pFUnit rebuild (bust the cache), make a change to install_pfunit.sh
-        key: ${{ runner.os }}-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('scripts/install_pfunit.sh') }}
+        key: ${{ runner.os }}-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }}
 
     # TODO: We should specify a specific commit in install_pfunit.sh
     # so that we're not dependent on changes in pFUnit
     - name: Download and build pFUnit
       if: steps.pfunit-cache.outputs.cache-hit != 'true'
-      run: ./scripts/install_pfunit.sh ${HOME}/pfunit
+      run: ./dev_scripts/install_pfunit.sh ${HOME}/pfunit
 
     - name: build ABIN
       run: ./configure --pfunit ${HOME}/pfunit/build/installed/ && make
@@ -75,11 +75,11 @@ jobs:
       uses: actions/cache@v2
       with:
         path: ~/pfunit/build/installed
-        key: ${{ runner.os }}-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('scripts/install_pfunit.sh') }}
+        key: ${{ runner.os }}-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }}
 
     - name: Download and build pFUnit
       if: steps.pfunit-cache.outputs.cache-hit != 'true'
-      run: ./scripts/install_pfunit.sh ${HOME}/pfunit
+      run: ./dev_scripts/install_pfunit.sh ${HOME}/pfunit
 
     - name: build ABIN
       run: ./configure --pfunit ${HOME}/pfunit/build/installed/ && make
@@ -105,7 +105,7 @@ jobs:
       matrix:
          gcc_v: [7, 8, 9]
     env:
-      FFLAGS: -O2 -fopenmp
+      FFLAGS: -O2 -fopenmp -ffpe-trap=invalid,zero,overflow,denormal
     steps:
     - uses: actions/checkout@v2
     - name: Install FFTW libraries
@@ -124,7 +124,7 @@ jobs:
          gcc_v: [7, 8, 9]
          mpich_v: ["3.1.3", "3.3.2"]
     env:
-      ABIN_FFLAGS: -O2 -fopenmp --coverage
+      ABIN_FFLAGS: -O2 -fopenmp --coverage -ffpe-trap=invalid,zero,overflow,denormal
       # To speed-up MPICH build
       CFLAGS: -O0
       GCC_V: ${{ matrix.gcc_v}}
@@ -141,11 +141,11 @@ jobs:
       uses: actions/cache@v2
       with:
         path: ~/mpich/${{ env.MPICH_V }}/install
-        key: ${{runner.os}}-mpich${{ env.MPICH_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('scripts/install_mpich.sh')}}
+        key: ${{runner.os}}-mpich${{ env.MPICH_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('dev_scripts/install_mpich.sh')}}
 
     - name: Build and Install MPICH
       if: steps.mpich-cache.outputs.cache-hit != 'true'
-      run: ./scripts/install_mpich.sh ${HOME}/mpich ${MPICH_V}
+      run: ./dev_scripts/install_mpich.sh ${HOME}/mpich ${MPICH_V}
 
     - name: build ABIN
       run: |
@@ -168,7 +168,7 @@ jobs:
          # versions with MPICH
          gcc_v: [7]
     env:
-      ABIN_FFLAGS: -O0 -fopenmp
+      ABIN_FFLAGS: -O0 -fopenmp -ffpe-trap=invalid,zero,overflow,denormal
       # To speed-up OpenMPI build
       CFLAGS: -O0
       GCC_V: ${{ matrix.gcc_v}}
@@ -186,11 +186,11 @@ jobs:
       uses: actions/cache@v2
       with:
         path: ~/openmpi/${{ env.OPENMPI_V }}/install
-        key: ${{runner.os}}-openmpi${{ env.OPENMPI_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('scripts/install_openmpi.sh')}}
+        key: ${{runner.os}}-openmpi${{ env.OPENMPI_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('dev_scripts/install_openmpi.sh')}}
 
     - name: Build and Install OpenMPI
       if: steps.openmpi-cache.outputs.cache-hit != 'true'
-      run: ./scripts/install_openmpi.sh ${HOME}/openmpi ${OPENMPI_V} ${OPENMPI_PATCH}
+      run: ./dev_scripts/install_openmpi.sh ${HOME}/openmpi ${OPENMPI_V} ${OPENMPI_PATCH}
 
     - name: build ABIN
       run: |
@@ -211,7 +211,7 @@ jobs:
 
     env:
       PLUMED_V: ${{ matrix.plumed_v}}
-      ABIN_FFLAGS: -O0 -fopenmp --coverage
+      ABIN_FFLAGS: -O0 -fopenmp --coverage -ffpe-trap=invalid,zero,overflow,denormal
       # Speeding up the Plumed build
       CFLAGS: -O0
       CXXLAGS: -O0
@@ -223,11 +223,11 @@ jobs:
       uses: actions/cache@v2
       with:
         path: ~/plumed/${{ env.PLUMED_V }}/install
-        key: ${{runner.os}}-plumed${{env.PLUMED_V}}-${{hashFiles('scripts/install_plumed.sh')}}
+        key: ${{runner.os}}-plumed${{env.PLUMED_V}}-${{hashFiles('dev_scripts/install_plumed.sh')}}
 
     - name: Build and Install PLUMED
       if: steps.plumed-cache.outputs.cache-hit != 'true'
-      run: ./scripts/install_plumed.sh ${HOME}/plumed ${PLUMED_V}
+      run: ./dev_scripts/install_plumed.sh ${HOME}/plumed ${PLUMED_V}
 
     - name: build ABIN
       run: |

.gitignore

@@ -39,3 +39,5 @@ docs/*out
 # Default binary name
 src/abin
 src/abin.*
+# Include mini.dat, needed for tests
+!mini.dat

src/surfacehop.F90

@@ -301,7 +301,7 @@ subroutine read_nacmrest()
    INQUIRE(FILE=chin, EXIST=file_exists)
    if(.not.file_exists)then
       write(*,*)'ERROR: Surface Hopping restart file does not exist! '//trim(chin)
-      call abinerror('read_wfn')
+      call abinerror('read_nacmrest')
    end if
 
    open(iunit1,file=chin,action="read", status="old", access="sequential", form="unformatted")

tests/test.sh

@@ -18,13 +18,11 @@ FFTW="$4"
 PLUMED="$5"
 CP2K="$6"
 ACTION="$7"
+
 # NOTE: For MPI tests, we rely on the fact that
-# MPI_PATH is exported in Makefile!
-if [[ $MPI = "TRUE" && -z ${MPI_PATH:-} ]];then
-  echo "ERROR: \$MPI_PATH not set"
-  echo "Make sure to set MPI_PATH in make.vars"
-  exit 1
-fi
+# MPI_PATH is defined in make.vars and exported in Makefile.
+# It's not needed if you use system-wide MPI installation
+# or if mpirun is in your PATH.
 
 if [[ $ACTION = "makeref" ]];then
   echo "ERROR: You should not call makeref on all tests at once."