Docker Containers

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

Production Images

Build the container image:

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

Go to the directory with your input files:
```
cd ../../benchmarks/QS_single_node
```

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

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