docker-ci.yml

name: Docker CI

on:
  push:
    branches:
      - main
      - trunk-merge/**
    paths-ignore:
      - "README.md"
      - "docs/*"
  pull_request:
    branches:
      - main
    paths-ignore:
      - "README.md"
      - "docs/*"

  workflow_dispatch:

jobs:
  build:
    runs-on: ubuntu-latest
    steps:
      - name: Checkout
        uses: actions/checkout@v3
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Build and export
        uses: docker/build-push-action@v3
        with:
          context: .
          tags: pysages:latest
          outputs: type=docker,dest=/tmp/pysages.tar
      - name: Upload artifact
        uses: actions/upload-artifact@v3
        with:
          name: pysages
          path: /tmp/pysages.tar
          retention-days: 1

  forward-flux-sampling:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/openmm &&"
          SCRIPT="${SCRIPT} python3 forward_flux_sampling.py "
          SCRIPT="${SCRIPT} --cv-start=80 --cv-distance=2 --window-number=2 --sampling-steps=50 --replicas=5"
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "${SCRIPT}"

  abf-alanine-dipeptide-openmm:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "cd PySAGES/examples/openmm/abf/ && python3 ./alanine-dipeptide_openmm.py"

  spectral-abf-alanine-dipeptide-openmm:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/openmm/spectral_abf &&"
          SCRIPT="${SCRIPT} python3 ./alanine-dipeptide.py --time-steps=25"
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "${SCRIPT}"

  abf-tip3p-water-ase:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "cd PySAGES/examples/ase/abf/ && python3 ./water.py"

  metad-alanine-dipeptide-openmm:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "cd PySAGES/examples/openmm/metad/ && python3 ./alanine-dipeptide.py --time-steps=25"

  alanine-dipeptide-openmm-mpi:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/openmm/umbrella_integration &&"
          SCRIPT="${SCRIPT} mpirun --allow-run-as-root --oversubscribe -n 6"
          SCRIPT="${SCRIPT} python3 -m mpi4py.futures"
          SCRIPT="${SCRIPT} integration.py --replicas=5 --time-steps=1000 --mpi"
          docker load --input /tmp/pysages.tar
          docker run --privileged -t pysages bash -c "${SCRIPT}"

  cv-pucker-openmm-unbiased:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "cd PySAGES/examples/openmm/cv_pucker && python3 ./unbiased.py && python3 ./check_pucker.py"

  cv-ermsd-openmm-unbiased:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "cd PySAGES/examples/openmm/cv_ermsd/ermsd && python3 ./unbiased.py && python3 ./check_ermsd.py"

  cv-ermsd-cg-openmm-unbiased:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -t pysages bash -c "cd PySAGES/examples/openmm/cv_ermsd/ermsd_cg && python3 ./unbiased.py && python3 ./check_ermsd.py"

  alanine-dipeptide-string:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/openmm/string &&"
          SCRIPT="${SCRIPT} mpirun --allow-run-as-root --oversubscribe -n 6"
          SCRIPT="${SCRIPT} python3 -m mpi4py.futures"
          SCRIPT="${SCRIPT} integration.py --replicas=5 --string-steps=2 --time-steps=1000 --mpi"
          docker load --input /tmp/pysages.tar
          docker run --privileged -t pysages bash -c "${SCRIPT}"

  openmm-nacl-metad-displacement:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/openmm/metad/nacl &&"
          SCRIPT="${SCRIPT} python3 nacl-displacement.py --time-steps=500"
          docker load --input /tmp/pysages.tar
          docker run -v/tmp:/tmp -t pysages bash -c "${SCRIPT}"

  metad-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -v/tmp:/tmp -t pysages bash -c "cd PySAGES/examples/hoomd-blue/metad/ && python3 butane.py --use-grids=1 --time-steps=5000"

  funn-butane-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/hoomd-blue/funn/ &&"
          SCRIPT="${SCRIPT} python3 butane.py --train-freq=1000 --time-steps=1001"
          docker load --input /tmp/pysages.tar
          docker run -v/tmp:/tmp -t pysages bash -c "${SCRIPT}"

  cff-butane-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/hoomd-blue/cff/ &&"
          SCRIPT="${SCRIPT} python3 butane.py --train-freq=1000 --time-steps=1001"
          docker load --input /tmp/pysages.tar
          docker run -v/tmp:/tmp -t pysages bash -c "${SCRIPT}"

  harmonic-bias-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -v/tmp:/tmp -t pysages bash -c "cd PySAGES/examples/hoomd-blue/harmonic_bias/ && ./run.sh && mv hist.pdf /tmp/"
      - name: Upload artifact
        uses: actions/upload-artifact@v3
        with:
          name: harmonic-hist.pdf
          path: /tmp/hist.pdf
          retention-days: 7

  unbiased-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -v/tmp:/tmp -t pysages bash -c "cd PySAGES/examples/hoomd-blue/unbiased/ && ./run.sh"

  umbrella-integration-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -v /tmp:/tmp -t pysages bash -c "cd PySAGES/examples/hoomd-blue/umbrella_integration && python3 ./gen_gsd.py && python3 integration.py --replicas=5 --time-steps=1000 && mkdir /tmp/plots && mv *.pdf /tmp/plots/"
      - name: Upload artifacts
        uses: actions/upload-artifact@v3
        with:
          name: umbrella-integration-plots
          path: /tmp/plots
          retention-days: 1

  improved-string-hoomd:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          docker load --input /tmp/pysages.tar
          docker run -v /tmp:/tmp -t pysages bash -c "cd PySAGES/examples/hoomd-blue/string && python3 ./gen_gsd.py && python3 spline_string.py --replicas=5 --time-steps=1000 --log-delay=0 --string-steps=2 && mkdir /tmp/plots && mv *.pdf /tmp/plots/"
      - name: Upload artifacts
        uses: actions/upload-artifact@v3
        with:
          name: spline-string-plots
          path: /tmp/plots
          retention-days: 1

  umbrella-integration-hoomd-mpi:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Set up Docker Buildx
        uses: docker/setup-buildx-action@v2
      - name: Download artifact
        uses: actions/download-artifact@v3
        with:
          name: pysages
          path: /tmp
      - name: Load and run test
        run: |
          SCRIPT="cd PySAGES/examples/hoomd-blue/umbrella_integration &&"
          SCRIPT="${SCRIPT} python3 ./gen_gsd.py &&"
          SCRIPT="${SCRIPT} mpirun --allow-run-as-root --oversubscribe -n 2"
          SCRIPT="${SCRIPT} python3 -m mpi4py.futures"
          SCRIPT="${SCRIPT} integration.py --replicas=5 --time-steps=1000 --mpi &&"
          SCRIPT="${SCRIPT} mkdir /tmp/plots && mv *.pdf /tmp/plots/"
          docker load --input /tmp/pysages.tar
          docker run -v /tmp:/tmp -t pysages bash -c "${SCRIPT}"
      - name: Upload artifacts
        uses: actions/upload-artifact@v3
        with:
          name: umbrella-integration-mpi-plots
          path: /tmp/plots
          retention-days: 1