diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index 9af93488395..f6052639db5 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -15,9 +15,12 @@ defaults: env: MDA_CONDA_MIN_DEPS: "pip pytest==6.1.2 mmtf-python biopython networkx cython matplotlib-base scipy griddataformats hypothesis gsd codecov" - MDA_CONDA_EXTRA_DEPS: "seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles>=0.9 tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py==2.10.0" + MDA_CONDA_EXTRA_DEPS: "seaborn>=0.7.0 netcdf4 scikit-learn joblib>=0.12 chemfiles>=0.9 tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py==2.10.0" MDA_PIP_MIN_DEPS: "coveralls coverage<5 pytest-cov pytest-xdist" MDA_PIP_EXTRA_DEPS: "duecredit parmed" + # Install clustalw separately since it needs a specific conda channel (biobuilds) + # which do not play nicely with conda-forge + MDA_CLUSTALW_DEP: "clustalw=2.1" jobs: main_tests: @@ -98,7 +101,7 @@ jobs: python-version: ${{ matrix.python-version }} auto-update-conda: true channel-priority: flexible - channels: biobuilds, conda-forge + channels: conda-forge add-pip-as-python-dependency: true # TODO: mamba causes pip to segfault, switch when fixed #mamba-version: "*" @@ -121,6 +124,10 @@ jobs: pip install asv fi + if [ ${{ matrix.run_type }} = "FULL" ]; then + conda install -c biobuilds $MDA_CLUSTALW_DEP + fi + - name: check_setup run: | # Check OS and python setup @@ -189,7 +196,7 @@ jobs: python-version: 3.7 auto-update-conda: true channel-priority: flexible - channels: biobuilds, conda-forge + channels: conda-forge add-pip-as-python-dependency: true architecture: x64 @@ -200,6 +207,8 @@ jobs: conda install ${conda_deps} pip install ${pip_deps} + conda install -c biobuilds $MDA_CLUSTALW_DEP + - name: install_mda run: | cd package && python setup.py develop