simplify action build to facilitate debugging

.github/workflows/flare.yml

@@ -14,9 +14,9 @@ jobs:
   build:
     strategy:
       matrix:
-        omp: [OFF, ON]
-        lapack: [OFF, ON]
-        python-version: ["3.7", "3.8"]
+        omp: [ON]
+        lapack: [ON]
+        python-version: ["3.8"]
     name: "(OpenMP, Lapack, Python) ="
 
     # The type of runner that the job will run on
@@ -60,87 +60,88 @@ jobs:
         cmake ..
         cmake --build . -j4
         cp _C_flare* ../flare/bffs/sgp
+        ls
+        ls ../flare/bffs/sgp
         cd ctests
         ./tests
 
-    - name: Install LAMMPS
-      run: |
-        git clone --depth 1 https://github.com/lammps/lammps.git lammps
-
-        cd lammps/src
-        cp pair_hybrid.* pair_lj_cut.* ..
-        rm pair_*.cpp pair_*.h
-        mv ../pair_hybrid.* ../pair_lj_cut.* .
-        cp MANYBODY/pair_tersoff.* .
-        rm MANYBODY/pair_*.*
-        rm MANYBODY/fix_*.*
-        mv pair_tersoff.* MANYBODY/
-        cp KOKKOS/pair_kokkos.* .
-        rm KOKKOS/pair_*.*
-        mv pair_kokkos.* KOKKOS/
-        cd ../..
-
-        cd lammps_plugins
-        ./install.sh $(pwd)/../lammps
-        cd ..
-        sudo cp -r ${BUILD_DIR}/External/Eigen3/Eigen /usr/include
-        cd lammps
-        mkdir build
-        cd build
-        cmake ../cmake -DPKG_KOKKOS=ON -DKokkos_ENABLE_OPENMP=ON -DPKG_MANYBODY=ON
-        make -j4
-
     - name: Pip install
       run: |
         pip install -U codecov pytest pytest-cov pytest_mock Sphinx sphinx-rtd-theme breathe nbsphinx
         pip install -r requirements.txt
 
-    - name: Patch ASE
-      run: |
-        ase_file="$(dirname $(python3 -c 'import ase; print(ase.__file__)'))/calculators/lammpsrun.py"
-        sed -i 's/line.startswith(_custom_thermo_mark)/line.strip\(\).startswith\("Step"\)/g' $ase_file
-
     - name: Run tests
       run: |
-        export lmp=$(pwd)/lammps/build/lmp
         cd tests
         pytest
 
-    - name: Run LAMMPS tests with Kokkos
-      run: |
-        export lmp="$(pwd)/lammps/build/lmp -k on t 4 -sf kk -pk kokkos newton on neigh full"
-        cd tests
-        pytest test_lammps.py
-
-    - name: Install Sphinx and Breathe
-      run: |
-        sudo apt-get update
-        sudo apt-get install python3-sphinx python3-sphinx-rtd-theme python3-breathe python3-nbsphinx
-
-    - name: Run Doxygen
-      uses: mattnotmitt/[email protected]
-      with:
-        # Path to Doxyfile
-        doxyfile-path: "./Doxyfile" # default is ./Doxyfile
-        # Working directory
-        working-directory: "./docs" # default is .
-
-    - name: Run Sphinx
-      run: |
-        export PYTHONPATH=$PYTHONPATH:$PWD/lammps/python
-        cd docs
-        pwd
-        ls
-        make html
-
-    - name: Publish the docs
-      uses: peaceiris/actions-gh-pages@v3
-      with:
-        github_token: ${{ secrets.GITHUB_TOKEN }}
-        # Default Doxyfile build documentation to html directory.
-        # Change the directory if changes in Doxyfile
-        publish_dir: ./docs/build/html
-      if: github.event_name == 'pull_request' && matrix.lapack == 'on' && matrix.omp == 'on'
+    # - name: Install LAMMPS
+    #   run: |
+    #     git clone --depth 1 https://github.com/lammps/lammps.git lammps
+
+    #     cd lammps/src
+    #     cp pair_hybrid.* pair_lj_cut.* ..
+    #     rm pair_*.cpp pair_*.h
+    #     mv ../pair_hybrid.* ../pair_lj_cut.* .
+    #     cp MANYBODY/pair_tersoff.* .
+    #     rm MANYBODY/pair_*.*
+    #     rm MANYBODY/fix_*.*
+    #     mv pair_tersoff.* MANYBODY/
+    #     cp KOKKOS/pair_kokkos.* .
+    #     rm KOKKOS/pair_*.*
+    #     mv pair_kokkos.* KOKKOS/
+    #     cd ../..
+
+    #     cd lammps_plugins
+    #     ./install.sh $(pwd)/../lammps
+    #     cd ..
+    #     sudo cp -r ${BUILD_DIR}/External/Eigen3/Eigen /usr/include
+    #     cd lammps
+    #     mkdir build
+    #     cd build
+    #     cmake ../cmake -DPKG_KOKKOS=ON -DKokkos_ENABLE_OPENMP=ON -DPKG_MANYBODY=ON
+    #     make -j4
+
+    # - name: Patch ASE
+    #   run: |
+    #     ase_file="$(dirname $(python3 -c 'import ase; print(ase.__file__)'))/calculators/lammpsrun.py"
+    #     sed -i 's/line.startswith(_custom_thermo_mark)/line.strip\(\).startswith\("Step"\)/g' $ase_file
+
+    # - name: Run LAMMPS tests with Kokkos
+    #   run: |
+    #     export lmp="$(pwd)/lammps/build/lmp -k on t 4 -sf kk -pk kokkos newton on neigh full"
+    #     cd tests
+    #     pytest test_lammps.py
+
+    # - name: Install Sphinx and Breathe
+    #   run: |
+    #     sudo apt-get update
+    #     sudo apt-get install python3-sphinx python3-sphinx-rtd-theme python3-breathe python3-nbsphinx
+
+    # - name: Run Doxygen
+    #   uses: mattnotmitt/[email protected]
+    #   with:
+    #     # Path to Doxyfile
+    #     doxyfile-path: "./Doxyfile" # default is ./Doxyfile
+    #     # Working directory
+    #     working-directory: "./docs" # default is .
+
+    # - name: Run Sphinx
+    #   run: |
+    #     export PYTHONPATH=$PYTHONPATH:$PWD/lammps/python
+    #     cd docs
+    #     pwd
+    #     ls
+    #     make html
+
+    # - name: Publish the docs
+    #   uses: peaceiris/actions-gh-pages@v3
+    #   with:
+    #     github_token: ${{ secrets.GITHUB_TOKEN }}
+    #     # Default Doxyfile build documentation to html directory.
+    #     # Change the directory if changes in Doxyfile
+    #     publish_dir: ./docs/build/html
+    #   if: github.event_name == 'pull_request' && matrix.lapack == 'on' && matrix.omp == 'on'
 
 #     - name: Run tutorial
 #       run: |