Docker: Add README and small tweaks

tools/docker/Dockerfile.prod_cuda_A100

@@ -85,7 +85,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local_cuda VERSION=psmp && \
-    rm -rf lib obj exe/local_cuda/*_unittest.psmp"
+    rm -rf lib obj exe/local_cuda/libcp2k_unittest.psmp"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -99,7 +99,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local_cuda", "psmp"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.prod_cuda_P100

@@ -85,7 +85,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local_cuda VERSION=psmp && \
-    rm -rf lib obj exe/local_cuda/*_unittest.psmp"
+    rm -rf lib obj exe/local_cuda/libcp2k_unittest.psmp"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -99,7 +99,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local_cuda", "psmp"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.prod_cuda_V100

@@ -85,7 +85,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local_cuda VERSION=psmp && \
-    rm -rf lib obj exe/local_cuda/*_unittest.psmp"
+    rm -rf lib obj exe/local_cuda/libcp2k_unittest.psmp"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -99,7 +99,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local_cuda", "psmp"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.prod_pdbg

@@ -73,7 +73,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local VERSION=pdbg && \
-    rm -rf lib obj exe/local/*_unittest.pdbg"
+    rm -rf lib obj exe/local/libcp2k_unittest.pdbg"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -87,7 +87,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local", "pdbg"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "pdbg"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.prod_psmp

@@ -73,7 +73,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local VERSION=psmp && \
-    rm -rf lib obj exe/local/*_unittest.psmp"
+    rm -rf lib obj exe/local/libcp2k_unittest.psmp"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -87,7 +87,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local", "psmp"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "psmp"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.prod_sdbg

@@ -73,7 +73,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local VERSION=sdbg && \
-    rm -rf lib obj exe/local/*_unittest.sdbg"
+    rm -rf lib obj exe/local/libcp2k_unittest.sdbg"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -87,7 +87,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local", "sdbg"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "sdbg"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.prod_ssmp

@@ -73,7 +73,7 @@ RUN /bin/bash -c " \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
     make -j ARCH=local VERSION=ssmp && \
-    rm -rf lib obj exe/local/*_unittest.ssmp"
+    rm -rf lib obj exe/local/libcp2k_unittest.ssmp"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -87,7 +87,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "local", "ssmp"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "ssmp"]
 CMD ["cp2k", "--help"]
 
 #EOF

tools/docker/Dockerfile.test_aiida

@@ -80,6 +80,6 @@ COPY ./tools/docker/scripts/test_aiida.sh .
 RUN ./test_aiida.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_ase

@@ -80,6 +80,6 @@ COPY ./tools/docker/scripts/test_ase.sh .
 RUN ./test_ase.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_conventions

@@ -84,6 +84,6 @@ RUN /bin/bash -ec " \
    ./test_conventions.sh |& tee report.log"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_coverage-pdbg

@@ -80,6 +80,6 @@ COPY ./tools/docker/scripts/test_coverage.sh .
 RUN ./test_coverage.sh "pdbg" 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_coverage-sdbg

@@ -80,6 +80,6 @@ COPY ./tools/docker/scripts/test_coverage.sh .
 RUN ./test_coverage.sh "sdbg" 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_cuda_A100

@@ -96,6 +96,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_cuda_P100

@@ -96,6 +96,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_cuda_V100

@@ -96,6 +96,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_doxygen

@@ -24,6 +24,6 @@ COPY ./tools/docker/scripts/test_doxygen.sh .
 RUN ./test_doxygen.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_fedora-psmp

@@ -84,6 +84,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_gcc10

@@ -110,6 +110,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_gcc7

@@ -110,6 +110,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_gcc8

@@ -110,6 +110,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_gcc9

@@ -110,6 +110,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_gromacs

@@ -80,6 +80,6 @@ COPY ./tools/docker/scripts/test_gromacs.sh .
 RUN ./test_gromacs.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_hip_cuda_A100

@@ -174,6 +174,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_hip_cuda_P100

@@ -174,6 +174,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_hip_cuda_V100

@@ -174,6 +174,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_hip_rocm_Mi100

@@ -100,6 +100,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_hip_rocm_Mi50

@@ -100,6 +100,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_i-pi

@@ -80,6 +80,6 @@ COPY ./tools/docker/scripts/test_i-pi.sh .
 RUN ./test_i-pi.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_i386

@@ -110,6 +110,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_manual

@@ -72,8 +72,7 @@ RUN /bin/bash -c " \
     ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && \
     echo 'Compiling cp2k...' && \
     source /opt/cp2k-toolchain/install/setup && \
-    make -j ARCH=local VERSION=psmp && \
-    rm -rf lib obj exe/local/*_unittest.psmp"
+    ( make -j ARCH=local VERSION=psmp &> /dev/null || true )"
 COPY ./data ./data
 COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
@@ -85,6 +84,6 @@ COPY ./tools/docker/scripts/test_manual.sh .
 RUN ./test_manual.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_minimal

@@ -83,6 +83,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_openmpi-psmp

@@ -84,6 +84,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_pdbg

@@ -84,6 +84,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_performance

@@ -83,6 +83,6 @@ COPY ./tools/docker/scripts/test_performance.sh  \
 RUN ./test_performance.sh "local" 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_performance_cuda_A100

@@ -95,6 +95,6 @@ COPY ./tools/docker/scripts/test_performance.sh  \
 RUN ./test_performance.sh "local_cuda" 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_performance_cuda_P100

@@ -95,6 +95,6 @@ COPY ./tools/docker/scripts/test_performance.sh  \
 RUN ./test_performance.sh "local_cuda" 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_performance_cuda_V100

@@ -95,6 +95,6 @@ COPY ./tools/docker/scripts/test_performance.sh  \
 RUN ./test_performance.sh "local_cuda" 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_psmp

@@ -84,6 +84,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_python

@@ -24,6 +24,6 @@ COPY ./tools/docker/scripts/test_python.sh .
 RUN ./test_python.sh 2>&1 | tee report.log
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_sdbg

@@ -84,6 +84,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/Dockerfile.test_ssmp

@@ -84,6 +84,6 @@ RUN /bin/bash -c " \
     rm -rf regtesting"
 
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF

tools/docker/README.md

@@ -0,0 +1,45 @@
+# Docker Containers
+
+This directory hosts docker files for testing and running cp2k.
+The only prerequisite is to [install Docker](https://docs.docker.com/get-docker/).
+
+## Production Images
+
+ 1. Build the container image:
+
+    <!-- markdownlint-disable MD013 -->
+    ```shell
+    docker build -f Dockerfile.prod_psmp --build-arg GIT_COMMIT_SHA=$(git rev-parse HEAD) -t cp2k_prod_psmp ../../
+    ```
+    <!-- markdownlint-enable MD013 -->
+
+ 2. Goto the directory with your input files:
+
+    ```shell
+    cd ../../benchmarks/QS_single_node
+    ```
+
+ 3. Run the container:
+
+    <!-- markdownlint-disable MD013 -->
+    ```shell
+    docker run -ti -v "$(pwd)":/mnt cp2k_prod_psmp mpiexec -genv OMP_NUM_THREADS=2 -np 16 cp2k dbcsr.inp
+    ```
+    <!-- markdownlint-enable MD013 -->
+
+## Test Images
+
+The `Dockerfile.test_*` file are used by the [cp2k-ci](github.com/cp2k/cp2k-ci)
+to check pull requests. and populate the [dashboard](http:s//dashboard.cp2k.org).
+
+Building a test image executes the test:
+
+```shell
+docker build -f Dockerfile.test_sdbg -t cp2k_test_sdbg ../../
+```
+
+To retrieve the cached report of an old image simply run it:
+
+```shell
+docker run cp2k_test_sdbg
+```

tools/docker/generate_dockerfiles.py

@@ -78,7 +78,7 @@ def main() -> None:
 # ======================================================================================
 def regtest(version: str, arch: str = "local") -> str:
     return (
-        install_cp2k(version=version, arch=arch, prod=False)
+        install_cp2k(version=version, arch=arch)
         + fr"""
 # Run regression tests.
 ARG TESTOPTS
@@ -95,7 +95,7 @@ RUN /bin/bash -c " \
 # ======================================================================================
 def performance(arch: str = "local") -> str:
     return (
-        install_cp2k(version="psmp", arch=arch, prod=False)
+        install_cp2k(version="psmp", arch=arch)
         + fr"""
 # Run performance test for {arch}.
 COPY ./benchmarks ./benchmarks
@@ -111,7 +111,7 @@ RUN ./test_performance.sh "{arch}" 2>&1 | tee report.log
 # ======================================================================================
 def coverage(version: str) -> str:
     return (
-        install_cp2k(version=version, arch="local_coverage", prod=False)
+        install_cp2k(version=version, arch="local_coverage")
         + fr"""
 # Run coverage test for {version}.
 COPY ./tools/docker/scripts/test_coverage.sh .
@@ -124,7 +124,7 @@ RUN ./test_coverage.sh "{version}" 2>&1 | tee report.log
 # ======================================================================================
 def conventions() -> str:
     return (
-        install_cp2k(version="psmp", arch="local_warn", prod=False)
+        install_cp2k(version="psmp", arch="local_warn")
         + fr"""
 # Run test for conventions.
 COPY ./arch/Linux-x86-64-gfortran.dumpast ./arch/
@@ -141,7 +141,7 @@ RUN /bin/bash -ec " \
 # ======================================================================================
 def manual() -> str:
     return (
-        install_cp2k(version="psmp", arch="local", prod=True)  # prod has REVISION set
+        install_cp2k(version="psmp", arch="local", revision=True)
         + fr"""
 # Generate manual.
 COPY ./tools/manual ./tools/manual
@@ -156,7 +156,7 @@ RUN ./test_manual.sh 2>&1 | tee report.log
 # ======================================================================================
 def test_3rd_party(name: str) -> str:
     return (
-        install_cp2k(version="sdbg", arch="local", prod=False)
+        install_cp2k(version="sdbg", arch="local")
         + fr"""
 # Run test for {name}.
 COPY ./tools/docker/scripts/test_{name}.sh .
@@ -198,7 +198,7 @@ RUN ./test_{name}.sh 2>&1 | tee report.log
 def print_cached_report() -> str:
     return r"""
 # Output the report if the image is old and was therefore pulled from the build cache.
-CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
 
 #EOF
 """
@@ -207,7 +207,7 @@ CMD cat $(find ./report.log -mmin +3) | sed '/^Summary:/ s/$/ (cached)/'
 # ======================================================================================
 def production(version: str, arch: str = "local") -> str:
     return (
-        install_cp2k(version=version, arch=arch, prod=True)
+        install_cp2k(version=version, arch=arch, revision=True, prod=True)
         + fr"""
 # Run regression tests.
 ARG TESTOPTS
@@ -218,7 +218,8 @@ RUN /bin/bash -c " \
 
 # Setup entry point for production.
 COPY ./tools/docker/scripts/prod_entrypoint.sh ./
-ENTRYPOINT ["./prod_entrypoint.sh", "{arch}", "{version}"]
+WORKDIR /mnt
+ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "{arch}", "{version}"]
 CMD ["cp2k", "--help"]
 
 #EOF
@@ -227,11 +228,13 @@ CMD ["cp2k", "--help"]
 
 
 # ======================================================================================
-def install_cp2k(version: str, arch: str, prod: bool) -> str:
+def install_cp2k(
+    version: str, arch: str, revision: bool = False, prod: bool = False
+) -> str:
     input_lines = []
     run_lines = []
 
-    if prod:
+    if revision:
         input_lines.append("ARG GIT_COMMIT_SHA")
         run_lines.append(
             'if [ -n "${GIT_COMMIT_SHA}" ] ; then'
@@ -255,7 +258,7 @@ def install_cp2k(version: str, arch: str, prod: bool) -> str:
 
     if prod:
         run_lines.append(f"make -j ARCH={arch} VERSION={version}")
-        run_lines.append(f"rm -rf lib obj exe/{arch}/*_unittest.{version}")
+        run_lines.append(f"rm -rf lib obj exe/{arch}/libcp2k_unittest.{version}")
     else:
         run_lines.append(
             f"( make -j ARCH={arch} VERSION={version} &> /dev/null || true )"