Added support for orca NEB. #571
This file contains hidden or 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: Update cache | |
| on: | |
| schedule: | |
| - cron: '0 0 */7 * *' | |
| push: | |
| branches: [ main ] | |
| pull_request: | |
| branches: [ main ] | |
| types: [opened, synchronize, reopened, ready_for_review] | |
| jobs: | |
| update_cache: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| # ────────── source repo ────────── | |
| - name: Checkout ARC | |
| uses: actions/checkout@v4 | |
| # ────────── AutoTST ────────── | |
| - name: Cache AutoTST | |
| id: cache-autotst | |
| uses: actions/cache@v4 | |
| with: | |
| path: AutoTST | |
| key: ${{ runner.os }}-autotst-main | |
| restore-keys: | | |
| ${{ runner.os }}-autotst- | |
| - name: Checkout AutoTST | |
| if: steps.cache-autotst.outputs.cache-hit != 'true' | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: ReactionMechanismGenerator/AutoTST | |
| path: AutoTST | |
| ref: main | |
| fetch-depth: 1 | |
| # ────────── TS‑GCN ────────── | |
| - name: Cache TS-GCN | |
| id: cache-tsgcn | |
| uses: actions/cache@v4 | |
| with: | |
| path: TS-GCN | |
| key: ${{ runner.os }}-tsgcn-main | |
| restore-keys: | | |
| ${{ runner.os }}-tsgcn- | |
| - name: Checkout TS-GCN | |
| if: steps.cache-tsgcn.outputs.cache-hit != 'true' | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: ReactionMechanismGenerator/TS-GCN | |
| path: TS-GCN | |
| ref: main | |
| fetch-depth: 1 | |
| # ────────── KinBot ────────── | |
| - name: Cache KinBot | |
| id: cache-kinbot | |
| uses: actions/cache@v4 | |
| with: | |
| path: KinBot | |
| key: ${{ runner.os }}-kinbot-2.0.6 | |
| restore-keys: | | |
| ${{ runner.os }}-kinbot- | |
| - name: Checkout KinBot 2.0.6 | |
| if: steps.cache-kinbot.outputs.cache-hit != 'true' | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: zadorlab/KinBot | |
| path: KinBot | |
| ref: v2.0.6 | |
| fetch-depth: 1 | |
| # ────────── Env caching handled in CI workflow ────────── |