Maintained by: Rahim Khoja (khoja1@ualberta.ca)
This GitHub Actions workflow demonstrates how to use the Compute Canada / Digital Research Alliance CVMFS software stack directly inside a GitHub-hosted runner.
It mounts the official CVMFS repositories and enables you to load modules like gcc, cmake, or python — just like on a real HPC cluster.
This is especially useful for:
- Building software compatible with Compute Canada environments
- Testing reproducible workflows before deploying on Alliance clusters
- Accessing precompiled Alliance tools inside GitHub CI/CD
.github/workflows/main.yml: The GitHub Actions workflow- This
README.md
name: Use Compute Canada CVMFS Software Stack on: workflow_dispatch: # Allows manual trigger from the Actions tab jobs: build-with-alliance-stack: name: Build with Alliance/Compute Canada Software runs-on: ubuntu-latest steps: - name: 🛠️ Checkout Repository uses: actions/checkout@v4 - name: 📂 Mount Compute Canada CVMFS Repositories uses: cvmfs-contrib/github-action-cvmfs@v5 with: cvmfs_repositories: 'soft.computecanada.ca,containers.computecanada.ca' - name: ✅ Verify Mount & Initialize Environment run: | echo "--- Verifying CVMFS mounts are available ---" ls /cvmfs/ if [ ! -d "/cvmfs/soft.computecanada.ca" ]; then echo "❌ ERROR: CVMFS repository 'soft.computecanada.ca' not found!" exit 1 fi echo "✅ CVMFS mounts look good." echo "--- Sourcing the Alliance environment profile ---" source /cvmfs/soft.computecanada.ca/config/profile/bash.sh module --version - name: ⚙️ Use Software from CVMFS run: | source /cvmfs/soft.computecanada.ca/config/profile/bash.sh echo "--- Searching for available GCC modules ---" module avail gcc echo "--- Loading GCC 12.3 and checking version ---" module load gcc/12.3 gcc --version - name: 🧪 Run CP2K Simulation (water molecule) run: | echo "--- Avoiding Intel module auto-load & glibc error ---" export LMOD_SYSTEM_NAME=generic export LMOD_VERSION=8.5 echo "--- Sourcing Compute Canada CVMFS environment ---" source /cvmfs/soft.computecanada.ca/config/profile/bash.sh module --force purge module load StdEnv/2020 gcc/9.3.0 cp2k/8.2 openmpi/4.0.3 echo "--- Creating water molecule input file ---" cat <<EOF > water.inp &GLOBAL PROJECT water RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QUICKSTEP &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 &END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD O 0.000 0.000 0.000 H 0.758 0.000 0.504 H -0.758 0.000 0.504 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL EOF echo "--- Running CP2K ---" cp2k.psmp -i water.inp > water.out echo "--- Printing final SCF energy ---" grep "ENERGY|" water.out | tail -1✅ CVMFS mounts look good. --- Sourcing the Alliance/Compute Canada environment profile --- Modules based on Lua: Version 8.7.47 2024-07-22 10:04 -04:00 --- Searching for available GCC modules --- -------------------------------- Core Modules --------------------------------- gcc/12.3 (L,t,D) gcc/13.3 (t) Where: D: Default Module L: Module is loaded t: Tools for development Use "module spider" or "module keyword" to find additional modules. --- Loading a specific GCC module and checking its version --- gcc (Gentoo 12.3.1_p20230526 p2) 12.3.1 20230526 --- Avoiding Intel module auto-load & glibc error --- --- Sourcing Compute Canada CVMFS environment --- Lmod is automatically replacing "intel/2020.1.217" with "gcc/9.3.0" Lmod is automatically replacing "boost/1.72.0" with "boost-mpi/1.72.0" --- Creating water molecule input file --- --- Running CP2K --- --- Printing final SCF energy --- ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.212010403238466 Fork this repo or copy the workflow into your own repo, then run it from the Actions tab in GitHub.
No runners, secrets, or billing needed — everything runs on the free ubuntu-latest GitHub-hosted runner.
If you're deploying this as part of a broader research platform or CI/CD workflow for research computing, feel free to reach out.
Email khoja1@ualberta.ca for U of A or Alliance-related questions.
This project is licensed under the MIT License, meaning:
- ✅ You can use, modify, and redistribute it freely
- ✅ Use it in commercial or private projects
- ✅ Include it in closed-source or public tools
Just retain the copyright.
Full license text: MIT License
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