cp2k/tools/docker/README.md

Docker Containers

This directory hosts docker files for testing and running cp2k. The only prerequisite is to install Docker.

Production Images

1. Build the container image:

   docker build -f Dockerfile.prod_psmp --build-arg GIT_COMMIT_SHA=$(git rev-parse HEAD) -t cp2k_prod_psmp ../../
   

2. Go to the directory with your input files:

   cd ../../benchmarks/QS_single_node
   

3. Run the container:

   docker run --shm-size=1g -ti -v "$(pwd)":/mnt cp2k_prod_psmp mpiexec -genv OMP_NUM_THREADS=2 -np 16 cp2k dbcsr.inp
   

Test Images

The Dockerfile.test_* file are used by the cp2k-ci to check pull requests and populate the dashboard.

Building a test image executes the test:

docker build --shm-size=1g -f Dockerfile.test_sdbg -t cp2k_test_sdbg ../../

To retrieve the cached report of an old image simply run it:

docker run cp2k_test_sdbg