diff --git a/tools/docker/Dockerfile.test_spack_openmpi-pdbg b/tools/docker/Dockerfile.test_spack_openmpi-pdbg index 2ff5c3bbbe..5e4de1978c 100644 --- a/tools/docker/Dockerfile.test_spack_openmpi-pdbg +++ b/tools/docker/Dockerfile.test_spack_openmpi-pdbg @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_openmpi-pdbg} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv pdbg -gpu none -mpi openmpi -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv pdbg -gpu none -mpi openmpi -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_openmpi-psmp b/tools/docker/Dockerfile.test_spack_openmpi-psmp index a94c2211b2..16c61968c5 100644 --- a/tools/docker/Dockerfile.test_spack_openmpi-psmp +++ b/tools/docker/Dockerfile.test_spack_openmpi-psmp @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_openmpi-psmp} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -mpi openmpi -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gpu none -mpi openmpi -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_pdbg b/tools/docker/Dockerfile.test_spack_pdbg index 10a50fa257..e7113143ea 100644 --- a/tools/docker/Dockerfile.test_spack_pdbg +++ b/tools/docker/Dockerfile.test_spack_pdbg @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_pdbg} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv pdbg -gpu none -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv pdbg -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_pdbg-rawhide b/tools/docker/Dockerfile.test_spack_pdbg-rawhide index 0b0845891e..8961b25596 100644 --- a/tools/docker/Dockerfile.test_spack_pdbg-rawhide +++ b/tools/docker/Dockerfile.test_spack_pdbg-rawhide @@ -34,18 +34,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_pdbg-rawhide} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv pdbg -gpu none -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv pdbg -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -67,11 +72,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-4x2 b/tools/docker/Dockerfile.test_spack_psmp-4x2 index 9523c00d55..126c9a361d 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-4x2 +++ b/tools/docker/Dockerfile.test_spack_psmp-4x2 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-4x2} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-P100 b/tools/docker/Dockerfile.test_spack_psmp-P100 index 99d7a2422d..df44bbfe1c 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-P100 +++ b/tools/docker/Dockerfile.test_spack_psmp-P100 @@ -50,18 +50,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-P100} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu P100 -gv 13 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu P100 -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -89,11 +94,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-fedora b/tools/docker/Dockerfile.test_spack_psmp-fedora index 2f9d0e9df2..9ea5620f2b 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-fedora +++ b/tools/docker/Dockerfile.test_spack_psmp-fedora @@ -34,18 +34,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-fedora} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -67,11 +72,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc10 b/tools/docker/Dockerfile.test_spack_psmp-gcc10 index 5175f11576..c6a50d5be1 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc10 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc10 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc10} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 10 -mpi mpich -ue -df libtorch -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 10 -gpu none -mpi mpich -df libtorch -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc11 b/tools/docker/Dockerfile.test_spack_psmp-gcc11 index f8c9a7071a..6c351a32fc 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc11 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc11 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc11} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc12 b/tools/docker/Dockerfile.test_spack_psmp-gcc12 index c9b450e8b7..fc79f9e75b 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc12 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc12 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc12} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 12 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 12 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc13 b/tools/docker/Dockerfile.test_spack_psmp-gcc13 index 0baf6df1c8..2069d7c80f 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc13 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc13 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc13} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc14 b/tools/docker/Dockerfile.test_spack_psmp-gcc14 index f81143869a..5c67d677c8 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc14 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc14 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc14} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc15 b/tools/docker/Dockerfile.test_spack_psmp-gcc15 index 38ae4c9ef8..eca804a9d5 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc15 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc15 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc15} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 15 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 15 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-gcc16 b/tools/docker/Dockerfile.test_spack_psmp-gcc16 index a033d0f7e4..c4e57f13bc 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-gcc16 +++ b/tools/docker/Dockerfile.test_spack_psmp-gcc16 @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc16} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 16 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 16 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-opensuse b/tools/docker/Dockerfile.test_spack_psmp-opensuse index 8d64f30cc0..6473395f84 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-opensuse +++ b/tools/docker/Dockerfile.test_spack_psmp-opensuse @@ -39,18 +39,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-opensuse} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -72,11 +77,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_psmp-rockylinux b/tools/docker/Dockerfile.test_spack_psmp-rockylinux index c0e9ea0d81..9771edc3c1 100644 --- a/tools/docker/Dockerfile.test_spack_psmp-rockylinux +++ b/tools/docker/Dockerfile.test_spack_psmp-rockylinux @@ -34,18 +34,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-rockylinux} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue -ef openpmd ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich -ef openpmd ###### Stage 3: Install CP2K ###### @@ -68,11 +73,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_sdbg b/tools/docker/Dockerfile.test_spack_sdbg index 3f6ca1459c..3e69b8da7b 100644 --- a/tools/docker/Dockerfile.test_spack_sdbg +++ b/tools/docker/Dockerfile.test_spack_sdbg @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv sdbg -gpu none -mpi no -ue ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv sdbg -gpu none -mpi no ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_ssmp b/tools/docker/Dockerfile.test_spack_ssmp index 7a816aa2db..772493155f 100644 --- a/tools/docker/Dockerfile.test_spack_ssmp +++ b/tools/docker/Dockerfile.test_spack_ssmp @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_ssmp} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu none -mpi no -ue ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv ssmp -gpu none -mpi no ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_ssmp-P100 b/tools/docker/Dockerfile.test_spack_ssmp-P100 index 15724a6417..1c9b6c90d1 100644 --- a/tools/docker/Dockerfile.test_spack_ssmp-P100 +++ b/tools/docker/Dockerfile.test_spack_ssmp-P100 @@ -50,18 +50,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_ssmp-P100} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv ssmp -gpu P100 -gv 13 -mpi no -ue ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv ssmp -gv 13 -gpu P100 -mpi no ###### Stage 3: Install CP2K ###### @@ -89,11 +94,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/Dockerfile.test_spack_ssmp-static b/tools/docker/Dockerfile.test_spack_ssmp-static index d3501002c3..4558e8e68b 100644 --- a/tools/docker/Dockerfile.test_spack_ssmp-static +++ b/tools/docker/Dockerfile.test_spack_ssmp-static @@ -43,18 +43,23 @@ ENV IMAGE_TAG=${IMAGE_TAG:-spack_ssmp-static} ARG SPACK_CACHE ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv ssmp-static -gpu none -gv 14 -mpi no ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv ssmp-static -gv 14 -gpu none -mpi no ###### Stage 3: Install CP2K ###### @@ -75,11 +80,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 0268d37b1f..31ec172899 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -733,18 +733,23 @@ ENV IMAGE_TAG=${{IMAGE_TAG:-{image_tag}}} ARG SPACK_CACHE ENV SPACK_CACHE="${{SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}}" -# Copy CP2K repository into container -WORKDIR /opt -COPY . cp2k/ - # Build CP2K dependencies WORKDIR /opt/cp2k +COPY ./tools/spack ./tools/spack +COPY ./tools/docker ./tools/docker +COPY ./make_cp2k.sh . RUN ./make_cp2k.sh -bd_only -cv {version} -gpu {gpu_model} {gcc_version_flag} -mpi {mpi_mode} {use_externals} {feature_flags} ###### Stage 2: Build CP2K ###### FROM build_deps AS build_cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + RUN ./make_cp2k.sh -cv {version} {gcc_version_flag} -gpu {gpu_model} -mpi {mpi_mode} {feature_flags} """ ) @@ -762,11 +767,11 @@ COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack COPY --from=build_cp2k /opt/cp2k/install ./install # Install CP2K regression tests -COPY --from=build_cp2k /opt/cp2k/tests ./tests +COPY ./tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI +COPY ./benchmarks/CI ./benchmarks/CI # Do not rely only on LD_LIBRARY_PATH because it is fragile COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf