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Pull molecular templates header updates #13

Pull molecular templates header updates

Pull molecular templates header updates #13

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"