try installing in editable mode

mir-group · Sep 16, 2024 · 29e8284 · 29e8284
1 parent cbe5712
commit 29e8284
Showing 1 changed file with 103 additions and 102 deletions.
diff --git a/.github/workflows/flare.yml b/.github/workflows/flare.yml
@@ -32,63 +32,64 @@ jobs:
       with:
         python-version: ${{ matrix.python-version }}
 
-    - name: Build
-      run: |
-        sudo apt install liblapacke liblapacke-dev libopenmpi-dev
-        mkdir ${BUILD_DIR}
-        cd ${BUILD_DIR}
-
-        if [ "${{ matrix.omp }}" = "ON" ]; then
-          unset NO_OMP
-        else
-          export NO_OMP=1
-        fi
-
-        if [ "${{ matrix.lapack }}" = "ON" ]; then
-          unset NO_LAPACK
-        else
-          export NO_LAPACK=1
-        fi
-
-        echo "OpenMP ${{ matrix.omp }}"
-        echo "Lapack ${{ matrix.lapack }}"
-
-        cmake ..
-        cmake --build . -j4
-        # cp _C_flare* ../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: Build
+    #   run: |
+    #     sudo apt install liblapacke liblapacke-dev libopenmpi-dev
+    #     mkdir ${BUILD_DIR}
+    #     cd ${BUILD_DIR}
+
+    #     if [ "${{ matrix.omp }}" = "ON" ]; then
+    #       unset NO_OMP
+    #     else
+    #       export NO_OMP=1
+    #     fi
+
+    #     if [ "${{ matrix.lapack }}" = "ON" ]; then
+    #       unset NO_LAPACK
+    #     else
+    #       export NO_LAPACK=1
+    #     fi
+
+    #     echo "OpenMP ${{ matrix.omp }}"
+    #     echo "Lapack ${{ matrix.lapack }}"
+
+    #     cmake ..
+    #     cmake --build . -j4
+    #     # cp _C_flare* ../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 -v -C cmake.define.CMAKE_PREFIX_PATH=$CONDA_PREFIX .[docs,tests]
+          pip install -e .
+          # pip install -v -C cmake.define.CMAKE_PREFIX_PATH=$CONDA_PREFIX .[docs,tests]
           pip show mir-flare
 
     - name: Patch ASE
@@ -98,54 +99,54 @@ jobs:
 
     - name: Run tests
       run: |
-        export lmp=$(pwd)/lammps/build/lmp
+        # export lmp=$(pwd)/lammps/build/lmp
         cd tests
         pytest
 
-    - name: Run LAMMPS tests with Kokkos
-      run: |
-        export lmp="$(pwd)/lammps/build/lmp -k on t 4 -sf kk -pk kokkos newton on neigh full"
-        cd tests
-        pytest test_lammps.py
-
-    - name: Run tutorial
-      run: |
-        pip install -U jupyter nbconvert
-        cp tutorials/sparse_gp_tutorial.ipynb tutorial.ipynb
-        jupyter nbconvert --to script tutorial.ipynb
-        sed -i '/^get_ipython()/s/^/# /' tutorial.py
-        sed -i '/^plt/s/^/# /' tutorial.py
-        wget http://quantum-machine.org/gdml/data/npz/md17_aspirin.npz
-        wget https://www.ctcms.nist.gov/potentials/Download/1999--Mishin-Y-Farkas-D-Mehl-M-J-Papaconstantopoulos-D-A--Al/2/Al99.eam.alloy
-        python tutorial.py
-        rm Al* aluminum.txt aspirin.txt md17_aspirin.npz tutorial.ipynb tutorial.py
-
-    - name: Install Sphinx and Breathe
-      run: |
-        sudo apt-get update
-        sudo apt-get install python3-sphinx python3-sphinx-rtd-theme python3-breathe python3-nbsphinx
-
-    - name: Run Doxygen
-      uses: mattnotmitt/[email protected]
-      with:
-        # Path to Doxyfile
-        doxyfile-path: "./Doxyfile" # default is ./Doxyfile
-        # Working directory
-        working-directory: "./docs" # default is .
-
-    - name: Run Sphinx
-      run: |
-        export PYTHONPATH=$PYTHONPATH:$PWD/lammps/python
-        cd docs
-        pwd
-        ls
-        make html
-
-    - name: Publish the docs
-      uses: peaceiris/actions-gh-pages@v4
-      with:
-        github_token: ${{ secrets.GITHUB_TOKEN }}
-        # Default Doxyfile build documentation to html directory.
-        # Change the directory if changes in Doxyfile
-        publish_dir: ./docs/build/html
-      if: github.event_name == 'pull_request' && matrix.lapack == 'on' && matrix.omp == 'on'
+    # - name: Run LAMMPS tests with Kokkos
+    #   run: |
+    #     export lmp="$(pwd)/lammps/build/lmp -k on t 4 -sf kk -pk kokkos newton on neigh full"
+    #     cd tests
+    #     pytest test_lammps.py
+
+    # - name: Run tutorial
+    #   run: |
+    #     pip install -U jupyter nbconvert
+    #     cp tutorials/sparse_gp_tutorial.ipynb tutorial.ipynb
+    #     jupyter nbconvert --to script tutorial.ipynb
+    #     sed -i '/^get_ipython()/s/^/# /' tutorial.py
+    #     sed -i '/^plt/s/^/# /' tutorial.py
+    #     wget http://quantum-machine.org/gdml/data/npz/md17_aspirin.npz
+    #     wget https://www.ctcms.nist.gov/potentials/Download/1999--Mishin-Y-Farkas-D-Mehl-M-J-Papaconstantopoulos-D-A--Al/2/Al99.eam.alloy
+    #     python tutorial.py
+    #     rm Al* aluminum.txt aspirin.txt md17_aspirin.npz tutorial.ipynb tutorial.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@v4
+    #   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'