Pull molecular templates header updates #27
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
name: Pull molecular templates header updates | |
on: | |
workflow_dispatch: ~ | |
schedule: | |
# Run every Sunday at 00:00 UTC | |
- cron: '0 0 * * 6' | |
permissions: | |
contents: write | |
pull-requests: write | |
env: | |
tpl_repo: 'rdkit/molecular_templates' | |
tpl_hdr: 'template_smiles.h' | |
rdk_hdr: 'Code/GraphMol/Depictor/TemplateSmiles.h' | |
jobs: | |
check_header_changes_and_create_pr: | |
runs-on: ubuntu-latest | |
steps: | |
- name: Checkout RDKit | |
uses: actions/checkout@v3 | |
- name: Checkout molecular_templates | |
uses: actions/checkout@v3 | |
with: | |
repository: ${{ env.tpl_repo }} | |
ref: main | |
path: molecular_templates | |
- name: Commit and push changes | |
id: push_changes | |
run: | | |
cp -f molecular_templates/${{ env.tpl_hdr }} ${{ env.rdk_hdr }} | |
if ! git diff --quiet --exit-code ${{ env.rdk_hdr }}; then | |
git config user.name "github-actions[bot]" | |
git config user.email "github-actions[bot]@noreply.github.com" | |
templates_sha=$(cd molecular_templates && git rev-parse --short HEAD) | |
pr_branch=templates_update_${templates_sha} | |
git checkout -b ${pr_branch} | |
git add ${{ env.rdk_hdr }} | |
coauthor=$(cd molecular_templates && git log -1 --pretty=format:'%an <%ae>') | |
> commitmsg | |
echo -e "[bot] Update molecular templates header\n\n" >> commitmsg | |
echo -e "Co-authored-by: ${coauthor}\n" >> commitmsg | |
git commit -F commitmsg | |
git push origin ${pr_branch} | |
echo "header_changed=1" >> ${GITHUB_OUTPUT} | |
fi | |
echo "templates_sha=${templates_sha}" >> ${GITHUB_OUTPUT} | |
echo "pr_branch=${pr_branch}" >> ${GITHUB_OUTPUT} | |
- name: pull-request-action | |
if: ${{ steps.push_changes.outputs.header_changed == '1' }} | |
uses: vsoch/pull-request-action@master | |
env: | |
GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
PULL_REQUEST_FROM_BRANCH: ${{ steps.push_changes.outputs.pr_branch }} | |
PULL_REQUEST_BRANCH: "master" | |
PULL_REQUEST_BODY: ${{ format('Automated Pull Request to update molecular templates for | |
coordinate generation to header in https://github.com/{0}/commit/{1})', env.tpl_repo, | |
steps.push_changes.outputs.templates_sha) }} | |
PULL_REQUEST_TITLE: "[bot] Update molecular templates header file" |