Tried to pass CI

Author: weitse-hsu

.github/workflows/CI.yaml

@@ -108,101 +108,3 @@ jobs:
         flags: unittests
         name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
         fail_ci_if_error: false
-
-jobs:
-  test:   # tests for macOS
-    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
-    runs-on: ${{ matrix.os }}
-    strategy:
-      matrix:
-        os: [macOS-latest]
-        python-version: [3.8, 3.9]
-
-    steps:
-    - uses: actions/checkout@v1
-
-    - name: Additional info about the build
-      shell: bash
-      run: |
-        uname -a
-        df -h
-        ulimit -a
-
-    # More info on options: https://github.com/conda-incubator/setup-miniconda
-    - uses: conda-incubator/setup-miniconda@v2
-      with:
-        python-version: ${{ matrix.python-version }}
-        environment-file: devtools/conda-envs/test_env.yaml
-        channels: conda-forge,bioconda,defaults
-        activate-environment: test
-        auto-update-conda: false
-        auto-activate-base: false
-        show-channel-urls: true
-
-    - name: Prepare OS 
-      run: |
-        brew update
-        brew upgrade
-        brew install gcc 
-        brew install ccache 
-        brew install openblas
-        brew install lapack
-        brew install fftw
-        brew install mpich 
-        brew install ninja
-        
-    - name: Install GROMACS 2022.2 
-      shell: bash -l {0}
-      run: |
-        gcc --version
-        g++ --version 
-        export CC=`which gcc`
-        export CXX=`which g++`
-
-        cd $HOME && mkdir pkgs 
-        wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-2022.2.tar.gz 
-        tar zxf gromacs-2022.2.tar.gz
-        cd gromacs-2022.2 && mkdir build && cd build 
-        cmake .. -DCMAKE_CXX_COMPILER=$CXX -DCMAKE_C_COMPILER=$CC -DCMAKE_INSTALL_PREFIX=$HOME/pkgs
-        make install 
-        source $HOME/pkgs/bin/GMXRC
-        gmx --version
-
-    - name: Install gmxapi 
-      # conda setup requires this special shell
-      shell: bash -l {0}
-      run: |
-        source $HOME/pkgs/bin/GMXRC
-        python -m ensurepip --default-pip
-        pip install --upgrade pip setuptools wheel
-        pip install --upgrade cmake pybind11
-        python -m pip install --upgrade pip setuptools
-        pip install --upgrade mpi4py
-        pip install --no-cache-dir gmxapi
-
-    - name: Install ensemble_md dependencies
-      # conda setup requires this special shell
-      shell: bash -l {0}
-      run: |
-        python -m pip install . --no-deps
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
-        conda list
-
-    - name: Run tests
-
-      # conda setup requires this special shell
-      shell: bash -l {0}
-
-      run: |
-        pip install pytest 
-        pip install pytest-cov
-        pytest -v --disable-pytest-warnings --cov=ensemble_md --cov-report=xml --color=yes ensemble_md/tests/
-
-    - name: CodeCov
-      uses: codecov/codecov-action@v1
-      with:
-        file: ./coverage.xml
-        flags: unittests
-        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
-        fail_ci_if_error: false
-