diff --git a/.github/actions/install-python-and-package/action.yml b/.github/actions/install-python-and-package/action.yml index 74f47548..c0f807fd 100644 --- a/.github/actions/install-python-and-package/action.yml +++ b/.github/actions/install-python-and-package/action.yml @@ -43,43 +43,26 @@ runs: - run: | conda --version conda env list - shell: bash {0} + shell: bash -l {0} - name: Python info - shell: bash -e {0} + shell: bash -l {0} run: | which python3 python3 --version - - name: Activate deeprank2 environment on Linux - shell: bash -el {0} - env: - CMAKE_INSTALL_PREFIX: .local - if: runner.os == 'Linux' - run: | - conda activate deeprank2 - # # Install deeprank2 conda dependencies - # ## sbl channel - # conda install dssp>=4.2.2.1 -c sbl - # ## bioconda channel - # conda install msms>=2.6.1 markov_clustering>=0.0.6 -c bioconda - # ## pytorch and pyg channels - # ### Installing for CPU only on the CI - # conda install pytorch=2.1.1 torchvision>=0.16.1 torchaudio>=2.1.1 cpuonly>=2.0 -c pytorch - # conda install pyg>=2.4.0 pytorch-scatter>=2.1.2 pytorch-sparse>=0.6.18 pytorch-cluster>=1.6.3 pytorch-spline-conv>=1.2.2 -c pyg - # ## conda-forge channel - # conda install tables>=3.8.0 numpy>=1.21.5 scipy>=1.11.2 h5py>=3.6.0 networkx>=2.6.3 matplotlib>=3.5.1 scikit-learn>=1.0.2 chart-studio>=1.1.0 biopython>=1.81 python-louvain>=0.16 tqdm>=4.63.0 freesasa>=2.1.0 tensorboard>=0.9.0 protobuf>=3.20.1 ruff>=0.1.13 dill>=0.3.8 -c conda-forge - - name: Install the GitHub repository version of the package - shell: bash -el {0} + shell: bash -l {0} if: ${{ inputs.pkg-installation-type == 'repository' }} run: | conda activate deeprank2 pip install .'[${{ inputs.extras-require }}]' - - name: Install the latest released version of the package - shell: bash {0} + + - name: Install the latest released PyPI version of the package + shell: bash -l {0} if: ${{ inputs.pkg-installation-type == 'latest' }} run: | + conda activate deeprank2 pip install pytest rm -r deeprank2 pip install deeprank2 diff --git a/.github/workflows/build-repo.yml b/.github/workflows/build-repo.yml index b3b1cf3e..7af4cc7a 100644 --- a/.github/workflows/build-repo.yml +++ b/.github/workflows/build-repo.yml @@ -54,9 +54,7 @@ jobs: pkg-installation-type: "repository" - name: Run unit tests - run: | - conda activate deeprank2 - pytest -v + run: pytest -v - name: Verify that we can build the package run: python3 -m build diff --git a/pyproject.toml b/pyproject.toml index e65c3981..49df56d2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,26 +34,6 @@ classifiers = [ "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.10", ] -dependencies = [ - # "tables >= 3.8.0", - # "numpy >= 1.21.5", - # "scipy >= 1.11.2", - # "h5py >= 3.6.0", - # "networkx >= 2.6.3", - # "matplotlib >= 3.5.1", - # "pdb2sql >= 0.5.1", - # "scikit-learn >= 1.0.2", - # "chart-studio >= 1.1.0", - # "biopython >= 1.81", - # "python-louvain >= 0.16", - # "markov-clustering >= 0.0.6.dev0", - # "tqdm >= 4.63.0", - # "freesasa >= 2.1.0", - # "tensorboard >= 0.9.0", - # "protobuf >= 3.20.1", - # "ruff >= 0.1.13", - # "dill", -] [project.optional-dependencies] # development dependency groups