Report energy in conformers_before_optimization.txt (#743)
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| name: Update cache | |
| on: | |
| schedule: | |
| - cron: "0 0 */7 * *" | |
| push: | |
| branches: | |
| - main | |
| jobs: | |
| update_cache: | |
| runs-on: ubuntu-latest | |
| defaults: | |
| run: | |
| shell: bash -el {0} | |
| steps: | |
| - name: Checkout ARC | |
| uses: actions/checkout@v3 | |
| - name: Cache RMG | |
| id: cache-rmg | |
| uses: actions/cache@v2 | |
| with: | |
| path: RMG-Py | |
| key: ${{ runner.os }}-rmg-main | |
| - name: Checkout RMG | |
| uses: actions/checkout@v3 | |
| with: | |
| repository: ReactionMechanismGenerator/RMG-Py | |
| path: RMG-Py | |
| ref: main | |
| fetch-depth: 1 | |
| - name: Cache RMG-database | |
| id: cache-rmg-db | |
| uses: actions/cache@v2 | |
| with: | |
| path: RMG-database | |
| key: ${{ runner.os }}-rmgdb-main | |
| - name: Checkout RMG-database | |
| uses: actions/checkout@v3 | |
| with: | |
| repository: ReactionMechanismGenerator/RMG-database | |
| path: RMG-database | |
| ref: main | |
| fetch-depth: 1 | |
| - name: Cache AutoTST | |
| id: cache-autotst | |
| uses: actions/cache@v2 | |
| 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@v3 | |
| with: | |
| repository: ReactionMechanismGenerator/AutoTST | |
| path: AutoTST | |
| ref: main | |
| fetch-depth: 1 | |
| - name: Cache TS-GCN | |
| id: cache-tsgcn | |
| uses: actions/cache@v2 | |
| 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@v3 | |
| with: | |
| repository: ReactionMechanismGenerator/TS-GCN | |
| path: TS-GCN | |
| ref: main | |
| fetch-depth: 1 | |
| - name: Cache KinBot | |
| id: cache-kinbot | |
| uses: actions/cache@v2 | |
| 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@v3 | |
| with: | |
| repository: zadorlab/KinBot | |
| path: KinBot | |
| ref: v2.0.6 | |
| fetch-depth: 1 | |
| - name: Cache Packages Packages | |
| uses: actions/cache@v2 | |
| env: | |
| CACHE_NUMBER: 0 | |
| with: | |
| path: ~/conda_pkgs_dir | |
| key: ${{ runner.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }} | |
| - name: Setup ARC Env | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| miniforge-variant: Mambaforge | |
| miniforge-version: latest | |
| activate-environment: arc_env | |
| use-mamba: true | |
| - name: Cache ARC env | |
| uses: actions/cache@v2 | |
| with: | |
| path: ${{ env.CONDA }}/envs | |
| key: conda-${{ runner.os }}--${{ runner.arch }}--${{ env.CACHE_NUMBER}} | |
| env: | |
| # Increase this value to reset cache if etc/example-environment.yml has not changed | |
| CACHE_NUMBER: 0 | |
| id: cache-arc-env | |
| - name: Update environment | |
| run: mamba env update -n arc_env -f environment.yml | |
| if: steps.cache-arc-env.outputs.cache-hit != 'true' |