diff --git a/.github/workflows/check_acpype.yml b/.github/workflows/check_acpype.yml index e8c3b458..46e96d0a 100644 --- a/.github/workflows/check_acpype.yml +++ b/.github/workflows/check_acpype.yml @@ -20,9 +20,9 @@ jobs: with: python-version: 3.8 - - name: Cache pip - uses: actions/cache@v2 - with: + - name: Cache pip + uses: actions/cache@v2 + with: # This path is specific to Ubuntu path: ~/.cache/pip # Look to see if there is a cache hit for the corresponding requirements file @@ -31,28 +31,28 @@ jobs: ${{ runner.os }}-pip- ${{ runner.os }}- - - name: Set Env - run: | + - name: Set Env + run: | echo "DEBIAN_FRONTEND=noninteractive" >> $GITHUB_ENV echo "AMBERHOME=$PWD/amber21-11_linux" >> $GITHUB_ENV echo "$PWD/amber21-11_linux/bin" >> $GITHUB_PATH - - name: Install dependencies - run: | + - name: Install dependencies + run: | sudo apt-get update sudo apt-get install -y --no-install-recommends tzdata libarpack++2-dev - - name: Install OpenBabel - run: | + - name: Install OpenBabel + run: | sudo apt-get install --no-install-recommends -y openbabel - - name: Install OpenBabel Python Module and Hack it - run: | + - name: Install OpenBabel Python Module and Hack it + run: | sudo apt-get install --no-install-recommends -y python3-openbabel ln -s /usr/lib/python3/dist-packages/openbabel /opt/hostedtoolcache/Python/3.8.12/x64/lib/python3.8/ - - name: Install Pip - run: | + - name: Install Pip + run: | sudo apt-get install --no-install-recommends -y python3-pip python3 -m pip install --upgrade pip if [ -f requirements.txt ]; then python3 -m pip install -r requirements.txt; fi @@ -70,18 +70,34 @@ jobs: # acpype -di test/AAA.pdb -c gas pytest --color=yes - - name: Get current date - id: date - run: echo "::set-output name=date::$(date +'%Y.%m.%d')" + - name: Get current date + id: date + run: echo "::set-output name=date::$(date +'%Y.%m.%d')" + + - name: Create tag + # will only create a new release if the commit message is 'new_release' to master branch + if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_tag') + uses: actions/github-script@v3 + with: + # github-token: ${{ github.token }} # optional + script: | + github.git.createRef({ + owner: context.repo.owner, + repo: context.repo.repo, + ref: "refs/tags/${{ steps.date.outputs.date }}", + sha: context.sha + }) - - name: Create Release - if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_release') # will only create a new release if the commit message is 'new_release' to master branch - id: create_release - uses: actions/create-release@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token - with: - tag_name: ${{ steps.date.outputs.date }} - release_name: Release ${{ steps.date.outputs.date }} - draft: false - prerelease: false + - name: Create Release + # will only create a new release if the commit message is 'new_release' to master branch + if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_release') + id: create_release + uses: actions/create-release@v1 + env: + # This token is provided by Actions, you do not need to create your own token + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + tag_name: ${{ steps.date.outputs.date }} + release_name: Release ${{ steps.date.outputs.date }} + draft: false + prerelease: false