second batch of documentation #9
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| name: Debug build CHAMP with Intel and GNU | |
| on: | |
| push: | |
| branches: [main, ci_hotfix] | |
| pull_request: | |
| branches: [main] | |
| workflow_dispatch: | |
| inputs: | |
| tags: | |
| description: 'Test tags (default: short)' | |
| default: "short" | |
| jobs: | |
| debug_build_test_champ: | |
| name: build and test with ${{ matrix.toolchain }} ${{ matrix.mode }} mode | |
| runs-on: ubuntu-22.04 | |
| timeout-minutes: 200 | |
| strategy: | |
| matrix: | |
| toolchain: ['intel','gnu'] | |
| mode: ['RELEASE'] | |
| exclude: | |
| - toolchain: 'intel' | |
| mode: 'DEBUG' | |
| fail-fast: false | |
| defaults: | |
| run: | |
| shell: bash --noprofile --norc {0} | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Get Intel Key | |
| if: matrix.toolchain == 'intel' | |
| run: | | |
| wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | |
| sudo add-apt-repository "deb https://apt.repos.intel.com/oneapi all main" | |
| sudo apt-get update | |
| - name: Install Cmake and HDF5 | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y cmake | |
| sudo apt-get install -y libhdf5-dev | |
| - name: Install GNU compilers and libraries | |
| if: matrix.toolchain == 'gnu' | |
| run: | | |
| sudo apt install -y gfortran | |
| sudo apt install -y openmpi-bin | |
| sudo apt install -y libopenmpi-dev | |
| sudo apt install -y gawk | |
| sudo apt install -y liblapack-dev | |
| sudo apt install -y libblas-dev | |
| gawk --version | |
| mpirun --version | |
| gfortran --version | |
| - name: install Intel oneapi components | |
| if: matrix.toolchain == 'intel' | |
| run: | | |
| sudo apt-get install -y intel-oneapi-common-vars | |
| sudo apt-get install -y intel-oneapi-compiler-fortran-2021.3.0 | |
| sudo apt-get install -y intel-oneapi-mkl-2021.3.0 | |
| sudo apt-get install -y intel-oneapi-mkl-devel-2021.3.0 | |
| sudo apt-get install -y intel-oneapi-mpi-2021.3.0 | |
| sudo apt-get install -y intel-oneapi-mpi-devel-2021.3.0 | |
| - name: Install Trexio | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y cmake | |
| sudo apt-get install -y libhdf5-dev | |
| sudo apt-get install -y gfortran | |
| sudo apt-get install -y gcc | |
| wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz | |
| tar -xzf trexio-1.0.0.tar.gz | |
| cd trexio-1.0.0/ | |
| ./configure FC=gfortran CC=gcc | |
| make all | |
| make check | |
| sudo make install | |
| sudo cp include/* /usr/local/include/ | |
| - name: Compile the CHAMP code with INTEL | |
| if: matrix.toolchain == 'intel' | |
| run: | | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| which mpiifort | |
| MPIRUN=`which mpirun` | |
| echo "mpirun used is " $MPIRUN | |
| cmake --version | |
| # cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DCMAKE_BUILD_TYPE=DEBUG | |
| cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort | |
| cmake --build build -- -j2 | |
| ulimit -s unlimited | |
| - name: Compile with GNU | |
| if: matrix.toolchain == 'gnu' | |
| run: | | |
| printenv >> $GITHUB_ENV | |
| which mpif90 | |
| MPIRUN=`which mpirun` | |
| echo "mpirun used is " $MPIRUN | |
| cmake --version | |
| cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_BUILD_TYPE=${{ matrix.mode }} | |
| cmake --build build -- -j2 | |
| ulimit -s unlimited | |
| - name: "Test 01 (H2) sto basis optimize jastrow sr_n method on 1 processor" | |
| run: | | |
| echo "Running the tests using the new parser. H2 " | |
| cd tests/CI_test/VMC-H2 | |
| echo "Running the optimization calculation" | |
| mpirun -np 1 $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc.inp -o revised_vmc_single.out -e error | |
| echo "Comparing the energy with the reference one (total E = -1.0059842 +- 0.0070988) " | |
| $HOME/work/champ/champ/tools/compare_value.py revised_vmc_single.out "total E" -1.0059842 0.0070988 | |
| - name: "Test 02 (H2) sto basis optimize jastrow sr_n method on 2 processors" | |
| run: | | |
| ulimit -s unlimited | |
| echo "Running the tests using the new parser. H2 " | |
| cd tests/CI_test/VMC-H2 | |
| echo "Running the optimization calculation" | |
| mpirun -np 2 ${{ matrix.toolchain == 'gnu' && '--oversubscribe' || '' }} $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc.inp -o revised_vmc_double.out -e error | |
| echo "Comparing the energy with the reference one (total E = -1.0108635 +- 0.0054667) " | |
| $HOME/work/champ/champ/tools/compare_value.py revised_vmc_double.out "total E" -1.0108635 0.0054667 | |
| - name: "Test 03 (H2) sto basis optimize wf+jastrow using lin_d method nopt_iter=20 on 1 processor" | |
| continue-on-error: true | |
| run: | | |
| ulimit -s unlimited | |
| echo "Running the tests using the new parser. H2 " | |
| cd tests/CI_test/VMC-H2 | |
| echo "Running the optimization calculation" | |
| mpirun -np 1 $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_lin.inp -o revised_vmc_lin_single.out -e error | |
| echo "Comparing the energy with the reference one (total E = -1.0608157 +- 0.0026295) " | |
| $HOME/work/champ/champ/tools/compare_value.py revised_vmc_lin_single.out "total E" -1.0608157 0.0026295 | |
| - name: "Test 04 (H2) sto basis optimize wf+jastrow using lin_d method nopt_iter=20 on 2 processors" | |
| continue-on-error: true | |
| run: | | |
| ulimit -s unlimited | |
| echo "Running the tests using the new parser. H2 " | |
| cd tests/CI_test/VMC-H2 | |
| echo "Running the optimization calculation" | |
| mpirun -np 2 ${{ matrix.toolchain == 'gnu' && '--oversubscribe' || '' }} $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_lin.inp -o revised_vmc_lin_double.out -e error | |
| echo "Comparing the energy with the reference one (total E = -1.0578796 +- 0.0018813) " | |
| $HOME/work/champ/champ/tools/compare_value.py revised_vmc_lin_double.out "total E" -1.0578796 0.0018813 | |
| - name: "Test 05 (H2) corsamp :: sto basis optimize wf+ci+jastrow using linear method nopt_iter=5 on 1 processor" | |
| run: | | |
| ulimit -s unlimited | |
| echo "Running the tests using the new parser. H2 " | |
| cd tests/CI_test/VMC-H2 | |
| echo "Running the optimization calculation" | |
| mpirun -np 1 $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_corsamp.inp -o revised_vmc_corsamp_single.out -e error | |
| echo "Comparing the energy with the reference one (Current energy = -0.9926131 +- 0.0120065 ) " | |
| $HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_single.out "Current energy" -0.9926131 0.0120065 | |
| #echo "Comparing the energy with the reference one Current best energy + 2*error = -1.0018" | |
| #$HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_single.out "Current best energy + 2*error" -1.0018 0.0114836 | |
| - name: "Test 06 (H2) corsamp :: sto basis optimize wf+ci+jastrow using linear method nopt_iter=5 on 2 processor" | |
| run: | | |
| ulimit -s unlimited | |
| echo "Running the tests using the new parser. H2 " | |
| cd tests/CI_test/VMC-H2 | |
| echo "Running the optimization calculation" | |
| mpirun -np 2 ${{ matrix.toolchain == 'gnu' && '--oversubscribe' || '' }} $HOME/work/champ/champ/bin/vmc.mov1 -i revised_vmc_corsamp.inp -o revised_vmc_corsamp_double.out -e error | |
| echo "Comparing the energy with the reference one (Current energy = -1.0135052 +- 0.0069582 ) " | |
| $HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_double.out "Current energy" -1.0135052 0.0069582 | |
| #echo "Comparing the energy with the reference one Current best energy + 2*error = -1.0008" | |
| #$HOME/work/champ/champ/tools/compare_value.py revised_vmc_corsamp_double.out "Current best energy + 2*error" -1.0008 0.0085151 | |