diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 0c2d82f..d8e764c 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -11,16 +11,20 @@ on: jobs: linux: runs-on: "ubuntu-latest" + strategy: + matrix: + python-version: ['3.8', '3.9'] defaults: run: shell: bash -l {0} + name: Linux py ${{ matrix.python-version }} tests steps: - uses: actions/checkout@v2 - uses: conda-incubator/setup-miniconda@v2 with: activate-environment: delfta environment-file: environment.yml - python-version: 3.7 + python-version: ${{ matrix.python-version }} auto-activate-base: false - run: | conda info @@ -37,29 +41,3 @@ jobs: - run: | pytest --cov=delfta --cov-config=.coveragerc --cov-report=xml tests/ ./codecov -t ${{ secrets.CODECOV_TOKEN }} - - macos: - runs-on: "macos-latest" - defaults: - run: - shell: bash -l {0} - steps: - - uses: actions/checkout@v2 - - uses: conda-incubator/setup-miniconda@v2 - with: - activate-environment: delfta - environment-file: environment_osx.yml - python-version: 3.7 - auto-activate-base: false - - run: | - conda info - pip install pytest - name: set pythonpath - - run: | - echo "PYTHONPATH=/Users/runner/work/delfta/delfta" >> $GITHUB_ENV - name: download files - - run: | - python delfta/download.py --tests - name: test - - run: | - pytest diff --git a/.github/workflows/conda.yml b/.github/workflows/conda.yml index 88ff130..be1d64e 100644 --- a/.github/workflows/conda.yml +++ b/.github/workflows/conda.yml @@ -8,6 +8,9 @@ on: jobs: linux: runs-on: "ubuntu-latest" + strategy: + matrix: + python-version: ['3.8', '3.9'] defaults: run: shell: bash -l {0} @@ -18,29 +21,9 @@ jobs: activate-environment: delfta environment-file: environment.yml condarc-file: conda-recipe/.condarc - python-version: 3.7 + python-version: ${{ matrix.python-version }} auto-activate-base: false - run: | conda info conda install conda-build anaconda-client --yes cd conda-recipe && pkgs=$(conda build . | grep 'TEST START' | awk '{print $3}') && for pkg in $pkgs;do anaconda -t ${{ secrets.CONDA_TOKEN }} upload -u delfta $pkg; done - - macos: - runs-on: "macos-latest" - defaults: - run: - shell: bash -l {0} - steps: - - uses: actions/checkout@v2 - - uses: conda-incubator/setup-miniconda@v2 - with: - activate-environment: delfta - environment-file: environment_osx.yml - condarc-file: conda-recipe/.condarc - python-version: 3.7 - auto-activate-base: false - - run: | - conda info - conda install conda-build anaconda-client --yes - cd conda-recipe && pkgs=$(conda build . | grep 'TEST START' | awk '{print $3}') && for pkg in $pkgs;do anaconda -t ${{ secrets.CONDA_TOKEN }} upload -u delfta $pkg; done - diff --git a/README.md b/README.md index c475c2d..311502d 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,7 @@ The DelFTa application is an easy-to-use, open-source toolbox for predicting qua ## Installation -While the Linux (and Windows, through WSL) installations fully support GPU-acceleration via cudatoolkit, only CPU inference is currently available under Mac OS. We currently support Python 3.7 and 3.8 builds. +We currently only support Python 3.8 and 3.9 Linux builds. ### Installation via conda diff --git a/conda-recipe/conda_build_config.yaml b/conda-recipe/conda_build_config.yaml index 8ac04d6..5a0ba56 100644 --- a/conda-recipe/conda_build_config.yaml +++ b/conda-recipe/conda_build_config.yaml @@ -1,3 +1,3 @@ python: - - 3.7 - 3.8 + - 3.9 diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index 9e42e17..8b0b8f3 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -1,6 +1,6 @@ package: name: "delfta" - version: "1.0.0" + version: "1.0.1" source: path: ../ diff --git a/docs/.readthedocs.yaml b/docs/.readthedocs.yaml new file mode 100644 index 0000000..db1fd80 --- /dev/null +++ b/docs/.readthedocs.yaml @@ -0,0 +1,9 @@ +version: 2 + +build: + os: "ubuntu-20.04" + tools: + python: "mambaforge-4.10" + +conda: + environment: environment.yml diff --git a/environment.yml b/environment.yml index eccd4fb..aac09d7 100644 --- a/environment.yml +++ b/environment.yml @@ -10,7 +10,6 @@ dependencies: - numpy=1.19.2 - pandas=1.1.3 - pip=20.2.4 - - python=3.7.4 - scikit-learn=0.23.2 - scipy=1.5.2 - tqdm=4.51.0 diff --git a/environment_osx.yml b/environment_osx.yml deleted file mode 100644 index 3e2c76f..0000000 --- a/environment_osx.yml +++ /dev/null @@ -1,25 +0,0 @@ -name: delfta -channels: - - pytorch - - defaults - - rusty1s - - conda-forge -dependencies: - - joblib=1.0.1 - - matplotlib=3.3.2 - - numpy=1.19.2 - - pandas=1.1.3 - - pip=20.2.4 - - python=3.7.4 - - scikit-learn=0.23.2 - - scipy=1.5.2 - - tqdm=4.51.0 - - pytorch=1.8.0 - - pytorch-geometric=1.7.2 - - openbabel=3.1.1 - - h5py=3.2.1 - - xtb=6.4.1 - - pip: - - ase==3.21.1 - - einops==0.3.0 - - networkx==2.5