ARC/.github/workflows/update-cache.yml at ca8364869f4cedcb21c7b361c62a7e0e7facdda7 · ReactionMechanismGenerator/ARC · GitHub

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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

      # ────────── RMG‑Py ──────────
      - name: Cache RMG
        id: cache-rmg
        uses: actions/cache@v4
        with:
          path: RMG-Py
          key: ${{ runner.os }}-rmg-main
          restore-keys: |
            ${{ runner.os }}-rmg-
      - name: Checkout RMG-Py
        if: steps.cache-rmg.outputs.cache-hit != 'true'
        uses: actions/checkout@v4
        with:
          repository: ReactionMechanismGenerator/RMG-Py
          path: RMG-Py
          ref: 55464c54d1fa61b531e865682df598d33718597d
          fetch-depth: 1

      # ────────── RMG‑database ──────────
      - name: Cache RMG-database
        id: cache-rmg-db
        uses: actions/cache@v4
        with:
          path: RMG-database
          key: ${{ runner.os }}-rmgdb-main
          restore-keys: |
            ${{ runner.os }}-rmgdb-
      - name: Checkout RMG-database
        if: steps.cache-rmg-db.outputs.cache-hit != 'true'
        uses: actions/checkout@v4
        with:
          repository: ReactionMechanismGenerator/RMG-database
          path: RMG-database
          ref: main
          fetch-depth: 1

      # ────────── 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

      # ────────── Conda package cache ──────────
      - name: Cache Conda packages
        id: cache-conda-pkgs
        uses: actions/cache@v4
        with:
          path: ~/conda_pkgs_dir
          key: ${{ runner.os }}-conda-0-${{ hashFiles('environment.yml') }}

      # ────────── Create / restore env ──────────
      - name: Setup ARC Env
        uses: conda-incubator/setup-miniconda@v3.2.0
        with:
          auto-update-conda: true
          environment-file: environment.yml
          activate-environment: arc_env
          miniconda-version: latest
          conda-solver: libmamba

      # ────────── Update env & save to cache ──────────
      - name: Update environment
        run: conda env update -n arc_env -f environment.yml

      - name: Cache ARC env
        if: github.event_name == 'push'
        uses: actions/cache@v4
        with:
          path: ${{ env.CONDA }}/envs
          key: conda-${{ runner.os }}-${{ runner.arch }}-0