From e861a83b176a3664d5ba0c1386a392ffd535a2ee Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 11 Mar 2022 12:33:27 +0100 Subject: [PATCH] Docker: Move install dir to /opt/cp2k --- tools/docker/Dockerfile.prod_cuda_A100 | 4 ++-- tools/docker/Dockerfile.prod_cuda_P100 | 4 ++-- tools/docker/Dockerfile.prod_cuda_V100 | 4 ++-- tools/docker/Dockerfile.prod_pdbg | 4 ++-- tools/docker/Dockerfile.prod_psmp | 4 ++-- tools/docker/Dockerfile.prod_sdbg | 4 ++-- tools/docker/Dockerfile.prod_ssmp | 4 ++-- tools/docker/Dockerfile.test_aiida | 2 +- tools/docker/Dockerfile.test_ase | 2 +- tools/docker/Dockerfile.test_conventions | 2 +- tools/docker/Dockerfile.test_coverage-pdbg | 2 +- tools/docker/Dockerfile.test_coverage-sdbg | 2 +- tools/docker/Dockerfile.test_cuda_A100 | 2 +- tools/docker/Dockerfile.test_cuda_P100 | 2 +- tools/docker/Dockerfile.test_cuda_V100 | 2 +- tools/docker/Dockerfile.test_doxygen | 2 +- tools/docker/Dockerfile.test_fedora-psmp | 2 +- tools/docker/Dockerfile.test_gcc10 | 2 +- tools/docker/Dockerfile.test_gcc7 | 2 +- tools/docker/Dockerfile.test_gcc8 | 2 +- tools/docker/Dockerfile.test_gcc9 | 2 +- tools/docker/Dockerfile.test_gromacs | 2 +- tools/docker/Dockerfile.test_hip_cuda_A100 | 2 +- tools/docker/Dockerfile.test_hip_cuda_P100 | 2 +- tools/docker/Dockerfile.test_hip_cuda_V100 | 2 +- tools/docker/Dockerfile.test_hip_rocm_Mi100 | 2 +- tools/docker/Dockerfile.test_hip_rocm_Mi50 | 2 +- tools/docker/Dockerfile.test_i-pi | 2 +- tools/docker/Dockerfile.test_i386 | 2 +- tools/docker/Dockerfile.test_manual | 2 +- tools/docker/Dockerfile.test_minimal | 4 ++-- tools/docker/Dockerfile.test_openmpi-psmp | 2 +- tools/docker/Dockerfile.test_pdbg | 2 +- tools/docker/Dockerfile.test_performance | 2 +- tools/docker/Dockerfile.test_performance_cuda_A100 | 2 +- tools/docker/Dockerfile.test_performance_cuda_P100 | 2 +- tools/docker/Dockerfile.test_performance_cuda_V100 | 2 +- tools/docker/Dockerfile.test_psmp | 2 +- tools/docker/Dockerfile.test_python | 2 +- tools/docker/Dockerfile.test_sdbg | 2 +- tools/docker/Dockerfile.test_ssmp | 2 +- tools/docker/generate_dockerfiles.py | 8 ++++---- tools/docker/scripts/prod_entrypoint.sh | 6 +++--- tools/docker/scripts/test_aiida.sh | 4 ++-- tools/docker/scripts/test_ase.sh | 6 +++--- tools/docker/scripts/test_coverage.sh | 10 +++++----- tools/docker/scripts/test_doxygen.sh | 2 +- tools/docker/scripts/test_gromacs.sh | 4 ++-- tools/docker/scripts/test_i-pi.sh | 4 ++-- tools/docker/scripts/test_manual.sh | 8 ++++---- tools/docker/scripts/test_performance.sh | 8 ++++---- tools/docker/scripts/test_python.sh | 2 +- tools/docker/scripts/test_regtest.sh | 2 +- 53 files changed, 81 insertions(+), 81 deletions(-) diff --git a/tools/docker/Dockerfile.prod_cuda_A100 b/tools/docker/Dockerfile.prod_cuda_A100 index 1e24ab94f0..54bf85c75b 100644 --- a/tools/docker/Dockerfile.prod_cuda_A100 +++ b/tools/docker/Dockerfile.prod_cuda_A100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -100,7 +100,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.prod_cuda_P100 b/tools/docker/Dockerfile.prod_cuda_P100 index 6668c7338f..1ed44a2e97 100644 --- a/tools/docker/Dockerfile.prod_cuda_P100 +++ b/tools/docker/Dockerfile.prod_cuda_P100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -100,7 +100,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.prod_cuda_V100 b/tools/docker/Dockerfile.prod_cuda_V100 index 957d96abd3..d96df2b252 100644 --- a/tools/docker/Dockerfile.prod_cuda_V100 +++ b/tools/docker/Dockerfile.prod_cuda_V100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -100,7 +100,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local_cuda", "psmp"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.prod_pdbg b/tools/docker/Dockerfile.prod_pdbg index 60760a8288..d50baad1e0 100644 --- a/tools/docker/Dockerfile.prod_pdbg +++ b/tools/docker/Dockerfile.prod_pdbg @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.pdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -88,7 +88,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "pdbg"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local", "pdbg"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.prod_psmp b/tools/docker/Dockerfile.prod_psmp index 7a96fedaec..7564f48b1c 100644 --- a/tools/docker/Dockerfile.prod_psmp +++ b/tools/docker/Dockerfile.prod_psmp @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -88,7 +88,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "psmp"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local", "psmp"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.prod_sdbg b/tools/docker/Dockerfile.prod_sdbg index b1df8bdf22..eea5e54bad 100644 --- a/tools/docker/Dockerfile.prod_sdbg +++ b/tools/docker/Dockerfile.prod_sdbg @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -88,7 +88,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "sdbg"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local", "sdbg"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.prod_ssmp b/tools/docker/Dockerfile.prod_ssmp index a52c70befe..222f3ae474 100644 --- a/tools/docker/Dockerfile.prod_ssmp +++ b/tools/docker/Dockerfile.prod_ssmp @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src @@ -88,7 +88,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "local", "ssmp"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "local", "ssmp"] CMD ["cp2k", "--help"] #EOF diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida index 9456bb0026..dccecfc10d 100644 --- a/tools/docker/Dockerfile.test_aiida +++ b/tools/docker/Dockerfile.test_aiida @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase index 69d39cc8e7..555b5cf9b3 100644 --- a/tools/docker/Dockerfile.test_ase +++ b/tools/docker/Dockerfile.test_ase @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_conventions b/tools/docker/Dockerfile.test_conventions index cc778d532a..ba28e09bc9 100644 --- a/tools/docker/Dockerfile.test_conventions +++ b/tools/docker/Dockerfile.test_conventions @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_warn.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_coverage-pdbg b/tools/docker/Dockerfile.test_coverage-pdbg index f6797900d9..86a326df29 100644 --- a/tools/docker/Dockerfile.test_coverage-pdbg +++ b/tools/docker/Dockerfile.test_coverage-pdbg @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_coverage.pdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_coverage-sdbg b/tools/docker/Dockerfile.test_coverage-sdbg index e5fd0ce329..f0dc4339f5 100644 --- a/tools/docker/Dockerfile.test_coverage-sdbg +++ b/tools/docker/Dockerfile.test_coverage-sdbg @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_coverage.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_cuda_A100 b/tools/docker/Dockerfile.test_cuda_A100 index fe2a62547a..7c8cb44796 100644 --- a/tools/docker/Dockerfile.test_cuda_A100 +++ b/tools/docker/Dockerfile.test_cuda_A100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_cuda_P100 b/tools/docker/Dockerfile.test_cuda_P100 index a5c026cf6f..f539329d49 100644 --- a/tools/docker/Dockerfile.test_cuda_P100 +++ b/tools/docker/Dockerfile.test_cuda_P100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_cuda_V100 b/tools/docker/Dockerfile.test_cuda_V100 index 7c910c7120..996e29ec29 100644 --- a/tools/docker/Dockerfile.test_cuda_V100 +++ b/tools/docker/Dockerfile.test_cuda_V100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_doxygen b/tools/docker/Dockerfile.test_doxygen index b3d58b0b25..99fb101bbd 100644 --- a/tools/docker/Dockerfile.test_doxygen +++ b/tools/docker/Dockerfile.test_doxygen @@ -6,7 +6,7 @@ FROM ubuntu:20.04 # Install dependencies. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./tools/docker/scripts/install_doxygen.sh . RUN ./install_doxygen.sh diff --git a/tools/docker/Dockerfile.test_fedora-psmp b/tools/docker/Dockerfile.test_fedora-psmp index 72f55680fa..4aacab2ee9 100644 --- a/tools/docker/Dockerfile.test_fedora-psmp +++ b/tools/docker/Dockerfile.test_fedora-psmp @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_gcc10 b/tools/docker/Dockerfile.test_gcc10 index 6f2ea8d090..2326435980 100644 --- a/tools/docker/Dockerfile.test_gcc10 +++ b/tools/docker/Dockerfile.test_gcc10 @@ -86,7 +86,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_gcc7 b/tools/docker/Dockerfile.test_gcc7 index 2b553a95e3..4ed83ead83 100644 --- a/tools/docker/Dockerfile.test_gcc7 +++ b/tools/docker/Dockerfile.test_gcc7 @@ -86,7 +86,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_gcc8 b/tools/docker/Dockerfile.test_gcc8 index 49a45d5693..86da906bbc 100644 --- a/tools/docker/Dockerfile.test_gcc8 +++ b/tools/docker/Dockerfile.test_gcc8 @@ -86,7 +86,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_gcc9 b/tools/docker/Dockerfile.test_gcc9 index a506488683..6263fec882 100644 --- a/tools/docker/Dockerfile.test_gcc9 +++ b/tools/docker/Dockerfile.test_gcc9 @@ -86,7 +86,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_gromacs b/tools/docker/Dockerfile.test_gromacs index 4494b1e92d..98c796018c 100644 --- a/tools/docker/Dockerfile.test_gromacs +++ b/tools/docker/Dockerfile.test_gromacs @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_hip_cuda_A100 b/tools/docker/Dockerfile.test_hip_cuda_A100 index afaf7f5bf4..cd34568afe 100644 --- a/tools/docker/Dockerfile.test_hip_cuda_A100 +++ b/tools/docker/Dockerfile.test_hip_cuda_A100 @@ -150,7 +150,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_hip.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_hip_cuda_P100 b/tools/docker/Dockerfile.test_hip_cuda_P100 index 7b2ceb0fa8..c84bb3602c 100644 --- a/tools/docker/Dockerfile.test_hip_cuda_P100 +++ b/tools/docker/Dockerfile.test_hip_cuda_P100 @@ -150,7 +150,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_hip.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_hip_cuda_V100 b/tools/docker/Dockerfile.test_hip_cuda_V100 index dfeb4f44fb..f8096b4ee2 100644 --- a/tools/docker/Dockerfile.test_hip_cuda_V100 +++ b/tools/docker/Dockerfile.test_hip_cuda_V100 @@ -150,7 +150,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_hip.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_hip_rocm_Mi100 b/tools/docker/Dockerfile.test_hip_rocm_Mi100 index c5fa1f25e8..1c9741a69b 100644 --- a/tools/docker/Dockerfile.test_hip_rocm_Mi100 +++ b/tools/docker/Dockerfile.test_hip_rocm_Mi100 @@ -76,7 +76,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_hip.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_hip_rocm_Mi50 b/tools/docker/Dockerfile.test_hip_rocm_Mi50 index bebbd111d4..2ea0fdcb9e 100644 --- a/tools/docker/Dockerfile.test_hip_rocm_Mi50 +++ b/tools/docker/Dockerfile.test_hip_rocm_Mi50 @@ -76,7 +76,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_hip.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_i-pi b/tools/docker/Dockerfile.test_i-pi index 1ba755e201..8ad4d04c6c 100644 --- a/tools/docker/Dockerfile.test_i-pi +++ b/tools/docker/Dockerfile.test_i-pi @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_i386 b/tools/docker/Dockerfile.test_i386 index 6414a2d983..84a1387510 100644 --- a/tools/docker/Dockerfile.test_i386 +++ b/tools/docker/Dockerfile.test_i386 @@ -86,7 +86,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_manual b/tools/docker/Dockerfile.test_manual index 531b2dcc69..5fc043dc0f 100644 --- a/tools/docker/Dockerfile.test_manual +++ b/tools/docker/Dockerfile.test_manual @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k ARG GIT_COMMIT_SHA COPY ./Makefile . COPY ./src ./src diff --git a/tools/docker/Dockerfile.test_minimal b/tools/docker/Dockerfile.test_minimal index d78f934f79..c4b9bc4508 100644 --- a/tools/docker/Dockerfile.test_minimal +++ b/tools/docker/Dockerfile.test_minimal @@ -60,12 +60,12 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using minimal.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts COPY ./tools/build_utils ./tools/build_utils -COPY ./arch/minimal.sdbg /workspace/cp2k/arch/ +COPY ./arch/minimal.sdbg /opt/cp2k/arch/ RUN /bin/bash -c " \ echo 'Compiling cp2k...' && \ source /opt/cp2k-toolchain/install/setup && \ diff --git a/tools/docker/Dockerfile.test_openmpi-psmp b/tools/docker/Dockerfile.test_openmpi-psmp index c3bbc914df..93f8a73b7c 100644 --- a/tools/docker/Dockerfile.test_openmpi-psmp +++ b/tools/docker/Dockerfile.test_openmpi-psmp @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_pdbg b/tools/docker/Dockerfile.test_pdbg index 626d8b43e9..3c7488f143 100644 --- a/tools/docker/Dockerfile.test_pdbg +++ b/tools/docker/Dockerfile.test_pdbg @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.pdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_performance b/tools/docker/Dockerfile.test_performance index 3769b3ffbf..8c814c513e 100644 --- a/tools/docker/Dockerfile.test_performance +++ b/tools/docker/Dockerfile.test_performance @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_performance_cuda_A100 b/tools/docker/Dockerfile.test_performance_cuda_A100 index b92ade2c0f..1513e15b44 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_A100 +++ b/tools/docker/Dockerfile.test_performance_cuda_A100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_performance_cuda_P100 b/tools/docker/Dockerfile.test_performance_cuda_P100 index 062420bc15..d39a38fdd7 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_P100 +++ b/tools/docker/Dockerfile.test_performance_cuda_P100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_performance_cuda_V100 b/tools/docker/Dockerfile.test_performance_cuda_V100 index e3b96c9097..aeafd559b5 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_V100 +++ b/tools/docker/Dockerfile.test_performance_cuda_V100 @@ -72,7 +72,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local_cuda.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_psmp b/tools/docker/Dockerfile.test_psmp index af0799bb91..79c0f7425d 100644 --- a/tools/docker/Dockerfile.test_psmp +++ b/tools/docker/Dockerfile.test_psmp @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.psmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_python b/tools/docker/Dockerfile.test_python index 96e721fc3d..a2e72df1e8 100644 --- a/tools/docker/Dockerfile.test_python +++ b/tools/docker/Dockerfile.test_python @@ -6,7 +6,7 @@ FROM ubuntu:20.04 # Install dependencies. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./tools/docker/scripts/install_python.sh . RUN ./install_python.sh diff --git a/tools/docker/Dockerfile.test_sdbg b/tools/docker/Dockerfile.test_sdbg index 3dd2038aea..89f9c8ef6a 100644 --- a/tools/docker/Dockerfile.test_sdbg +++ b/tools/docker/Dockerfile.test_sdbg @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.sdbg. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/Dockerfile.test_ssmp b/tools/docker/Dockerfile.test_ssmp index 14310d91e9..c5d74857f9 100644 --- a/tools/docker/Dockerfile.test_ssmp +++ b/tools/docker/Dockerfile.test_ssmp @@ -60,7 +60,7 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ RUN ./scripts/generate_arch_files.sh && rm -rf ./build # Install CP2K using local.ssmp. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./Makefile . COPY ./src ./src COPY ./exts ./exts diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 71a2cbb09b..8a33d1d635 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -173,7 +173,7 @@ def test_without_build(name: str) -> str: FROM ubuntu:20.04 # Install dependencies. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k COPY ./tools/docker/scripts/install_{name}.sh . RUN ./install_{name}.sh @@ -219,7 +219,7 @@ RUN /bin/bash -c " \ # Setup entry point for production. COPY ./tools/docker/scripts/prod_entrypoint.sh ./ WORKDIR /mnt -ENTRYPOINT ["/workspace/cp2k/prod_entrypoint.sh", "{arch}", "{version}"] +ENTRYPOINT ["/opt/cp2k/prod_entrypoint.sh", "{arch}", "{version}"] CMD ["cp2k", "--help"] #EOF @@ -251,7 +251,7 @@ def install_cp2k( run_lines.append("mkdir -p arch") run_lines.append(f"ln -vs {arch_file} ./arch/") else: - input_lines.append(f"COPY ./arch/{arch}.{version} /workspace/cp2k/arch/") + input_lines.append(f"COPY ./arch/{arch}.{version} /opt/cp2k/arch/") run_lines.append("echo 'Compiling cp2k...'") run_lines.append("source /opt/cp2k-toolchain/install/setup") @@ -269,7 +269,7 @@ def install_cp2k( return fr""" # Install CP2K using {arch}.{version}. -WORKDIR /workspace/cp2k +WORKDIR /opt/cp2k {input_block} RUN /bin/bash -c " \ {run_block}" diff --git a/tools/docker/scripts/prod_entrypoint.sh b/tools/docker/scripts/prod_entrypoint.sh index 50d28a18e8..08df248e5b 100755 --- a/tools/docker/scripts/prod_entrypoint.sh +++ b/tools/docker/scripts/prod_entrypoint.sh @@ -13,9 +13,9 @@ shift 2 # shellcheck disable=SC1091 source /opt/cp2k-toolchain/install/setup -export PATH="/workspace/cp2k/exe/${ARCH}:${PATH}" -ln -s "./cp2k.${VERSION}" "/workspace/cp2k/exe/${ARCH}/cp2k" -ln -s "./cp2k_shell.${VERSION}" "/workspace/cp2k/exe/${ARCH}/cp2k_shell" +export PATH="/opt/cp2k/exe/${ARCH}:${PATH}" +ln -s "./cp2k.${VERSION}" "/opt/cp2k/exe/${ARCH}/cp2k" +ln -s "./cp2k_shell.${VERSION}" "/opt/cp2k/exe/${ARCH}/cp2k_shell" "$@" diff --git a/tools/docker/scripts/test_aiida.sh b/tools/docker/scripts/test_aiida.sh index d67ff94ce8..305e9c1a12 100755 --- a/tools/docker/scripts/test_aiida.sh +++ b/tools/docker/scripts/test_aiida.sh @@ -6,7 +6,7 @@ source /opt/cp2k-toolchain/install/setup echo -e "\n========== Compiling CP2K ==========" -cd /workspace/cp2k +cd /opt/cp2k echo -n "Compiling cp2k... " if make -j VERSION=sdbg &> make.out; then echo "done." @@ -66,7 +66,7 @@ service postgresql start cat > /usr/bin/cp2k << EndOfMessage #!/bin/bash -e source /opt/cp2k-toolchain/install/setup -/workspace/cp2k/exe/local/cp2k.sdbg "\$@" +/opt/cp2k/exe/local/cp2k.sdbg "\$@" EndOfMessage chmod +x /usr/bin/cp2k diff --git a/tools/docker/scripts/test_ase.sh b/tools/docker/scripts/test_ase.sh index 185e93f1cc..4535a814cb 100755 --- a/tools/docker/scripts/test_ase.sh +++ b/tools/docker/scripts/test_ase.sh @@ -5,7 +5,7 @@ # shellcheck disable=SC1091 source /opt/cp2k-toolchain/install/setup -cd /workspace/cp2k +cd /opt/cp2k echo -n "Compiling cp2k... " if make -j VERSION=sdbg &> make.out; then echo "done." @@ -21,7 +21,7 @@ cat > /usr/bin/cp2k_shell << EndOfMessage #!/bin/bash -e source /opt/cp2k-toolchain/install/setup export OMP_NUM_THREADS=1 -/workspace/cp2k/exe/local/cp2k_shell.sdbg "\$@" +/opt/cp2k/exe/local/cp2k_shell.sdbg "\$@" EndOfMessage chmod +x /usr/bin/cp2k_shell @@ -31,7 +31,7 @@ cat > /usr/bin/cp2k << EndOfMessage #!/bin/bash -e source /opt/cp2k-toolchain/install/setup export OMP_NUM_THREADS=1 -/workspace/cp2k/exe/local/cp2k.sdbg "\$@" +/opt/cp2k/exe/local/cp2k.sdbg "\$@" EndOfMessage chmod +x /usr/bin/cp2k diff --git a/tools/docker/scripts/test_coverage.sh b/tools/docker/scripts/test_coverage.sh index 2a70acfabe..3d3e84819e 100755 --- a/tools/docker/scripts/test_coverage.sh +++ b/tools/docker/scripts/test_coverage.sh @@ -14,7 +14,7 @@ VERSION=$1 source /opt/cp2k-toolchain/install/setup echo -e "\n========== Compiling CP2K ==========" -cd /workspace/cp2k || exit 1 +cd /opt/cp2k || exit 1 CP2K_REVISION=$(./tools/build_utils/get_revision_number ./src) rm -rf "obj/${ARCH}/${VERSION}"/*.gcda # remove old gcov statistics @@ -51,16 +51,16 @@ cd .. || exit 1 rm -rf "lcov-${lcov_version}.tar.gz" "lcov-${lcov_version}" echo -e "\n========== Running Regtests ==========" -cd /workspace/cp2k || exit 1 +cd /opt/cp2k || exit 1 make ARCH="${ARCH}" VERSION="${VERSION}" TESTOPTS="${TESTOPTS}" test # gcov gets stuck on some files... # Maybe related: https://bugs.launchpad.net/gcc-arm-embedded/+bug/1694644 # As a workaround we'll simply remove the offending files for now. -rm -f "/workspace/cp2k/obj/${ARCH}/${VERSION}"/exts/*/*.gcda +rm -f "/opt/cp2k/obj/${ARCH}/${VERSION}"/exts/*/*.gcda cd /tmp || exit 1 GCOV_TIMEOUT="10s" -for fn in "/workspace/cp2k/obj/${ARCH}/${VERSION}"/*.gcda; do +for fn in "/opt/cp2k/obj/${ARCH}/${VERSION}"/*.gcda; do if ! timeout "${GCOV_TIMEOUT}" gcov "$fn" &> /dev/null; then echo "Skipping ${fn} because gcov took longer than ${GCOV_TIMEOUT}." rm "${fn}" @@ -70,7 +70,7 @@ done # collect coverage stats mkdir -p /workspace/artifacts/coverage cd /workspace/artifacts/coverage || exit 1 -lcov --directory "/workspace/cp2k/obj/${ARCH}/${VERSION}" \ +lcov --directory "/opt/cp2k/obj/${ARCH}/${VERSION}" \ --exclude "/opt/cp2k-toolchain/*" \ --capture \ --output-file coverage.info > lcov.log diff --git a/tools/docker/scripts/test_doxygen.sh b/tools/docker/scripts/test_doxygen.sh index 3f5c844993..dd7f956ae1 100755 --- a/tools/docker/scripts/test_doxygen.sh +++ b/tools/docker/scripts/test_doxygen.sh @@ -3,7 +3,7 @@ # author: Ole Schuett echo -e "\n========== Generating Doxygen ==========" -cd /workspace/cp2k +cd /opt/cp2k if ! make doxygen &> make.out; then echo -e "failed.\n\n" tail -n 100 make.out diff --git a/tools/docker/scripts/test_gromacs.sh b/tools/docker/scripts/test_gromacs.sh index ef0a3d8f70..be44f23885 100755 --- a/tools/docker/scripts/test_gromacs.sh +++ b/tools/docker/scripts/test_gromacs.sh @@ -5,7 +5,7 @@ # shellcheck disable=SC1091 source /opt/cp2k-toolchain/install/setup -cd /workspace/cp2k +cd /opt/cp2k echo -n "Compiling libcp2k... " if make -j VERSION=sdbg libcp2k &> make.out; then echo "done." @@ -33,7 +33,7 @@ if cmake .. \ -DGMX_INSTALL_NBLIB_API=OFF \ -DGMXAPI=OFF \ -DGMX_CP2K=ON \ - -DCP2K_DIR="/workspace/cp2k/lib/local/sdbg/" \ + -DCP2K_DIR="/opt/cp2k/lib/local/sdbg/" \ &> cmake.out; then echo "done." else diff --git a/tools/docker/scripts/test_i-pi.sh b/tools/docker/scripts/test_i-pi.sh index a1388ba773..fe32cb43e4 100755 --- a/tools/docker/scripts/test_i-pi.sh +++ b/tools/docker/scripts/test_i-pi.sh @@ -6,7 +6,7 @@ source /opt/cp2k-toolchain/install/setup echo -e "\n========== Compiling CP2K ==========" -cd /workspace/cp2k +cd /opt/cp2k echo -n "Compiling cp2k... " if make -j VERSION=sdbg &> make.out; then echo "done." @@ -47,7 +47,7 @@ ulimit -t ${TIMEOUT_SEC} # Limit cpu time. echo 42 > cp2k_exit_code sleep 10 # give i-pi some time to startup export OMP_NUM_THREADS=2 - /workspace/cp2k/exe/local/cp2k.sdbg ../in.cp2k + /opt/cp2k/exe/local/cp2k.sdbg ../in.cp2k echo $? > cp2k_exit_code ) & diff --git a/tools/docker/scripts/test_manual.sh b/tools/docker/scripts/test_manual.sh index 81f8644f3b..22fc987a29 100755 --- a/tools/docker/scripts/test_manual.sh +++ b/tools/docker/scripts/test_manual.sh @@ -6,7 +6,7 @@ source /opt/cp2k-toolchain/install/setup echo -e "\n========== Compiling CP2K ==========" -cd /workspace/cp2k +cd /opt/cp2k echo -n "Compiling cp2k... " if make -j VERSION=psmp &> make.out; then echo "done." @@ -30,10 +30,10 @@ echo -e "\n========== Generating Manual ==========" mkdir -p /workspace/artifacts/manual cd /workspace/artifacts/manual -/workspace/cp2k/exe/local/cp2k.psmp --version -/workspace/cp2k/exe/local/cp2k.psmp --xml +/opt/cp2k/exe/local/cp2k.psmp --version +/opt/cp2k/exe/local/cp2k.psmp --xml -TOOLS=/workspace/cp2k/tools +TOOLS=/opt/cp2k/tools cp ${TOOLS}/manual/favicon.png . cp ${TOOLS}/manual/toggle_folding.js . diff --git a/tools/docker/scripts/test_performance.sh b/tools/docker/scripts/test_performance.sh index f63e1aa4c9..b6c2dccb0c 100755 --- a/tools/docker/scripts/test_performance.sh +++ b/tools/docker/scripts/test_performance.sh @@ -17,7 +17,7 @@ function run_benchmark { OUTPUT=$4 echo -n "Running ${INPUT} with ${OMP_THREADS} threads and ${MPI_RANKS} ranks... " if OMP_NUM_THREADS="${OMP_THREADS}" mpiexec -bind-to socket -np "${MPI_RANKS}" \ - "/workspace/cp2k/exe/${ARCH}/cp2k.psmp" "${INPUT}" &> "${OUTPUT}"; then + "/opt/cp2k/exe/${ARCH}/cp2k.psmp" "${INPUT}" &> "${OUTPUT}"; then echo "done." else echo -e "failed.\n\n" @@ -33,7 +33,7 @@ function run_benchmark { source /opt/cp2k-toolchain/install/setup echo -e '\n========== Compiling CP2K ==========' -cd /workspace/cp2k +cd /opt/cp2k echo -n "Compiling cp2k... " if make -j ARCH="${ARCH}" VERSION="psmp" &> make.out; then echo "done." @@ -82,7 +82,7 @@ if [[ "${ARCH}" == "local" ]]; then run_benchmark 32 1 "${INPUT_BASENAME}" "${OUTPUT_OMP}" cd .. echo "" - /workspace/cp2k/plot_performance.py \ + /opt/cp2k/plot_performance.py \ "${LABEL} with 32 OpenMP Threads" "${LABEL}_timings_32omp" "${OUTPUT_OMP}" \ "${LABEL} with 32 MPI Ranks" "${LABEL}_timings_32mpi" "${OUTPUT_MPI}" echo "" @@ -101,7 +101,7 @@ elif [[ "${ARCH}" == "local_cuda" ]]; then run_benchmark 3 2 "${INPUT_BASENAME}" "${OUTPUT}" cd .. echo "" - /workspace/cp2k/plot_performance.py \ + /opt/cp2k/plot_performance.py \ "${LABEL} with 6 CPU Cores and 1 GPU" "${LABEL}_timings_6cpu_1gpu" "${OUTPUT}" echo "" done diff --git a/tools/docker/scripts/test_python.sh b/tools/docker/scripts/test_python.sh index 6a54e7234e..704ccf9fee 100755 --- a/tools/docker/scripts/test_python.sh +++ b/tools/docker/scripts/test_python.sh @@ -17,7 +17,7 @@ function run_test { } #=============================================================================== -cd /workspace/cp2k +cd /opt/cp2k echo "Using $(python3 --version) and $(mypy --version)." echo "" diff --git a/tools/docker/scripts/test_regtest.sh b/tools/docker/scripts/test_regtest.sh index fe6aa0575c..44c6e3759c 100755 --- a/tools/docker/scripts/test_regtest.sh +++ b/tools/docker/scripts/test_regtest.sh @@ -34,7 +34,7 @@ fi # Compile cp2k. echo -en "\nCompiling cp2k... " -cd /workspace/cp2k || exit 1 +cd /opt/cp2k || exit 1 if make -j ARCH="${ARCH}" VERSION="${VERSION}" &> make.out; then echo "done." else