diff --git a/.github/workflows/Sandpit_exs.yml b/.github/workflows/Sandpit_exs.yml index 58243a58a..50160fe36 100644 --- a/.github/workflows/Sandpit_exs.yml +++ b/.github/workflows/Sandpit_exs.yml @@ -30,12 +30,10 @@ jobs: python-version: ${{ matrix.python-version }} activate-environment: bss_build miniforge-version: latest - miniforge-variant: Mambaforge - use-mamba: true - name: Install dependency run: | - mamba install -c conda-forge -c openbiosim/label/main biosimspace python=3.10 ambertools gromacs "sire=2024.1.0" "alchemlyb>=2.1" pytest openff-interchange pint=0.21 rdkit "jaxlib>0.3.7" tqdm + conda install -c conda-forge -c openbiosim/label/main biosimspace python=3.10 ambertools gromacs "sire=2024.1.0" "alchemlyb>=2.1" pytest openff-interchange pint=0.21 rdkit "jaxlib>0.3.7" tqdm python -m pip install git+https://github.com/Exscientia/MDRestraintsGenerator.git # For the testing of BSS.FreeEnergy.AlchemicalFreeEnergy.analysis python -m pip install https://github.com/alchemistry/alchemtest/archive/master.zip diff --git a/.github/workflows/devel.yaml b/.github/workflows/devel.yaml index 216bbdc29..827c5dbcf 100644 --- a/.github/workflows/devel.yaml +++ b/.github/workflows/devel.yaml @@ -43,14 +43,12 @@ jobs: python-version: ${{ matrix.python-version }} activate-environment: bss_build miniforge-version: latest - miniforge-variant: Mambaforge - use-mamba: true # - name: Clone the devel branch run: git clone -b devel https://github.com/openbiosim/biosimspace # - name: Setup Conda - run: mamba install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser + run: conda install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser # - name: Update Conda recipe run: python ${{ github.workspace }}/biosimspace/actions/update_recipe.py @@ -58,8 +56,8 @@ jobs: - name: Prepare build location run: mkdir ${{ github.workspace }}/build # - - name: Build Conda package using mamba build - run: conda mambabuild -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/biosimspace/recipes/biosimspace + - name: Build Conda package using conda build + run: conda build -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/biosimspace/recipes/biosimspace # - name: Upload Conda package run: python ${{ github.workspace }}/biosimspace/actions/upload_package.py diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index d453c2dd8..a9d31edf0 100644 --- a/.github/workflows/main.yaml +++ b/.github/workflows/main.yaml @@ -40,14 +40,12 @@ jobs: python-version: ${{ matrix.python-version }} activate-environment: bss_build miniforge-version: latest - miniforge-variant: Mambaforge - use-mamba: true # - name: Clone the main branch run: git clone -b main https://github.com/openbiosim/biosimspace # - name: Setup Conda - run: mamba install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser + run: conda install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser # - name: Update Conda recipe run: python ${{ github.workspace }}/biosimspace/actions/update_recipe.py @@ -55,8 +53,8 @@ jobs: - name: Prepare build location run: mkdir ${{ github.workspace }}/build # - - name: Build Conda package using mamba build - run: conda mambabuild -c conda-forge -c openbiosim/label/main ${{ github.workspace }}/biosimspace/recipes/biosimspace + - name: Build Conda package using conda build + run: conda build -c conda-forge -c openbiosim/label/main ${{ github.workspace }}/biosimspace/recipes/biosimspace # - name: Upload Conda package run: python ${{ github.workspace }}/biosimspace/actions/upload_package.py diff --git a/.github/workflows/pr.yaml b/.github/workflows/pr.yaml index 476d7a0fa..adf13e94c 100644 --- a/.github/workflows/pr.yaml +++ b/.github/workflows/pr.yaml @@ -46,14 +46,12 @@ jobs: python-version: ${{ matrix.python-version }} activate-environment: bss_build miniforge-version: latest - miniforge-variant: Mambaforge - use-mamba: true # - name: Clone the feature branch run: git clone -b ${{ github.head_ref }} --single-branch https://github.com/${{ env.REPO }} biosimspace # - name: Setup Conda - run: mamba install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser + run: conda install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser # - name: Update Conda recipe run: python ${{ github.workspace }}/biosimspace/actions/update_recipe.py @@ -61,10 +59,10 @@ jobs: - name: Prepare build location run: mkdir ${{ github.workspace }}/build # - - name: Build Conda package using mamba build using main channel + - name: Build Conda package using conda build using main channel if: ${{ github.base_ref == 'main' }} - run: conda mambabuild -c conda-forge -c openbiosim/label/main ${{ github.workspace }}/biosimspace/recipes/biosimspace + run: conda build -c conda-forge -c openbiosim/label/main ${{ github.workspace }}/biosimspace/recipes/biosimspace # - - name: Build Conda package using mamba build using dev channel + - name: Build Conda package using conda build using dev channel if: ${{ github.base_ref != 'main' }} - run: conda mambabuild -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/biosimspace/recipes/biosimspace + run: conda build -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/biosimspace/recipes/biosimspace