mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Toolchain: improve generate_cmake_options.sh (#4928)
This commit is contained in:
HE Zilong
GitHub
parent
3b8dca457e
commit
01d6ff2c5b
47 changed files with 292 additions and 157 deletions
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@ -92,7 +92,7 @@ find_package(PkgConfig)
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# Define the paths for static libraries and executables
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# ##############################################################################
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set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY
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${cp2k_BINARY_DIR}/lib
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${PROJECT_BINARY_DIR}/lib
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CACHE PATH "Single output directory for building all libraries.")
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# Search for rocm in common locations
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@ -356,7 +356,7 @@ if(CP2K_ENABLE_CONSISTENCY_CHECKS)
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endif()
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set(CMAKE_RUNTIME_OUTPUT_DIRECTORY
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${cp2k_BINARY_DIR}/bin
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${PROJECT_BINARY_DIR}/bin
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CACHE PATH "Single output directory for building all executables.")
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# Python
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@ -1241,7 +1241,7 @@ endif()
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message(
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"\n\n" # let below line separate
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"After building CP2K the regtests can be run with the following command:\n"
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" ./tests/do_regtest.py ${cp2k_BINARY_DIR}/bin ${__cp2k_ext}\n\n")
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" ./tests/do_regtest.py ${CMAKE_INSTALL_PREFIX}/bin ${__cp2k_ext}\n\n")
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# files needed for cmake
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@ -46,7 +46,8 @@ RUN ./install_cp2k_toolchain.sh \
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--enable-hip=yes \
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--gpu-ver=Mi100 \
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--with-dbcsr \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -46,7 +46,8 @@ RUN ./install_cp2k_toolchain.sh \
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--enable-hip=yes \
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--gpu-ver=Mi50 \
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--with-dbcsr \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -28,7 +28,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-gcc=system \
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--with-libtorch=no \
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--with-deepmd=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -39,7 +39,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=A100 \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -39,7 +39,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=P100 \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -39,7 +39,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=V100 \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -67,7 +67,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -27,7 +27,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-dbcsr \
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--with-gcc=system \
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--target-cpu=generic \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -29,7 +29,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libsmeagol \
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--with-libtorch=no \
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--with-deepmd=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -29,7 +29,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libsmeagol \
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--with-libtorch=no \
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--with-deepmd=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -29,7 +29,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libsmeagol \
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--with-libtorch=no \
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--with-deepmd=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -29,7 +29,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libsmeagol \
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--with-libtorch=no \
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--with-deepmd=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -63,7 +63,8 @@ RUN ./install_cp2k_toolchain.sh \
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--with-libxsmm=no \
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--with-spglib=no \
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--with-libvori=no \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=openmpi \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -39,7 +39,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=A100 \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -39,7 +39,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=P100 \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -39,7 +39,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--enable-cuda=yes \
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--gpu-ver=V100 \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=mpich \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
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--mpi-mode=no \
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--with-dbcsr \
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--with-gcc=system \
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--dry-run
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--dry-run \
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--list-cmake-options=no
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# Dry-run leaves behind config files for the followup install scripts.
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# This breaks up the lengthy installation into smaller build steps.
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||||
|
|
|
|||
|
|
@ -26,7 +26,8 @@ RUN ./install_cp2k_toolchain.sh \
|
|||
--mpi-mode=no \
|
||||
--with-dbcsr \
|
||||
--with-gcc=system \
|
||||
--dry-run
|
||||
--dry-run \
|
||||
--list-cmake-options=no
|
||||
|
||||
# Dry-run leaves behind config files for the followup install scripts.
|
||||
# This breaks up the lengthy installation into smaller build steps.
|
||||
|
|
|
|||
|
|
@ -603,7 +603,8 @@ COPY ./tools/toolchain/scripts/VERSION \
|
|||
COPY ./tools/toolchain/install_cp2k_toolchain.sh .
|
||||
RUN ./install_cp2k_toolchain.sh \
|
||||
{install_args_str}
|
||||
--dry-run
|
||||
--dry-run \
|
||||
--list-cmake-options=no
|
||||
|
||||
# Dry-run leaves behind config files for the followup install scripts.
|
||||
# This breaks up the lengthy installation into smaller build steps.
|
||||
|
|
|
|||
|
|
@ -79,83 +79,87 @@ $(basename "$SCRIPT_NAME") [options]
|
|||
|
||||
OPTIONS:
|
||||
|
||||
-h, --help Show this message and exit.
|
||||
--help-hpc Show additional hints for HPC users and exit.
|
||||
-j <n> Number of processors for parallel compiling.
|
||||
If omitted, the script will automatically try to
|
||||
determine the number of available processors and use
|
||||
all of them by default.
|
||||
--no-check-certificate Bypass verification of server's certificate while
|
||||
downloading anything from internet via wget command.
|
||||
In case wget errors about "certificate verification"
|
||||
or "common name doesn't match requested host name"
|
||||
occur while downloading tarballs, the recommended
|
||||
solution is to install the latest wget release;
|
||||
alternatively, this script can be rerun with this
|
||||
option in command line.
|
||||
Security wise this should still be okay as sha256
|
||||
checksums are validated after every tarball
|
||||
download. Nevertheless, use this option at your own
|
||||
risk.
|
||||
--install-all Set value of all --with-PKG options to "install"
|
||||
(except --with-intel, --with-intelmpi, --with-amd).
|
||||
By default, GNU compiler and MPICH are installed.
|
||||
AFTER this option on the command line, you can set
|
||||
specific --with-PKG options to another value again
|
||||
for selective fine controls (see below).
|
||||
--mpi-mode Select which MPI flavour to use. Available options
|
||||
are: mpich, openmpi, intelmpi, and no.
|
||||
If omitted, the script will automatically try to
|
||||
determine the flavour based on the MPI library
|
||||
available in system path; alternatively, if any of
|
||||
--with-mpich, --with-openmpi or --with-intelmpi
|
||||
options (see below) is explicitly set to values
|
||||
other than no, the script will follow.
|
||||
For CRAY (CLE) systems and the case that you use
|
||||
"--with-mpi" but no MPI installation is detected,
|
||||
the default flavour is mpich.
|
||||
By selecting "no", MPI is unsupported and disabled.
|
||||
--math-mode Select which core math library to use. Available
|
||||
options are: acml, cray, mkl, and openblas.
|
||||
If omitted, for non-CRAY systems, mkl is the default
|
||||
when environment variable \$MKLROOT exists, otherwise
|
||||
openblas is the drefault; for CRAY (CLE) systems,
|
||||
cray is the default, corresponding to cray libsci.
|
||||
Alternatively, if any of --with-acml, --with-mkl,
|
||||
or --with-openblas options (see below) is explicitly
|
||||
set to values other than no, the script will follow.
|
||||
--target-cpu Select the target CPU architecture for compiling.
|
||||
This option determines the value of -mtune flag in
|
||||
CFLAGS for compilers. If omitted or set to "native",
|
||||
compiling will be tuned/optimized for the native
|
||||
host system, and some instruction sets will be
|
||||
detected including AVX, AVX2, AVX512,etc.
|
||||
Alternatively this option can be set depending on
|
||||
actual target CPU microarchitecture, e.g. "haswell",
|
||||
"skylake", or just "generic".
|
||||
Default = native
|
||||
--gpu-ver Select the target GPU architecture for compiling.
|
||||
Available options are: K20X, K40, K80, P100, V100,
|
||||
A100, H100, A40, Mi50, Mi100, Mi250, and no.
|
||||
This option determines the value of nvcc -arch flag.
|
||||
Default = no
|
||||
--libint-lmax Maximum supported angular momentum by libint if the
|
||||
"--with-libint" option is set to "install".
|
||||
Available options are: 4, 5, 6, 7. Higher value will
|
||||
result in more build time and larger library size.
|
||||
Default = 5
|
||||
--log-lines The number of final lines from the log file in the
|
||||
corresponding directory that will be dumped to the
|
||||
command line in case a package build returns a non-
|
||||
zero exit code. Due to limited length, this snippet
|
||||
may not contain the very first warning or error
|
||||
message.
|
||||
Default = 200
|
||||
--dry-run After writing toolchain config and env files to the
|
||||
install directory, just print a list of effective
|
||||
settings after resolving known conflicts, then exit
|
||||
without actually downloading tarballs or building
|
||||
packages.
|
||||
-h, --help Show this message and exit.
|
||||
--help-hpc Show additional hints for HPC users and exit.
|
||||
-j <n> Number of processors for parallel compiling.
|
||||
If omitted, the script will automatically try to
|
||||
determine the number of available processors and use
|
||||
all of them by default.
|
||||
--no-check-certificate Bypass verification of server's certificate while
|
||||
downloading anything from internet via wget command.
|
||||
In case wget errors about "certificate verification"
|
||||
or "common name doesn't match requested host name"
|
||||
occur while downloading tarballs, the recommended
|
||||
solution is to install the latest wget release;
|
||||
alternatively, this script can be rerun with this
|
||||
option in command line.
|
||||
Security wise this should still be okay as sha256
|
||||
checksums are validated after every tarball
|
||||
download. Nevertheless, use this option at your own
|
||||
risk.
|
||||
--install-all Set value of all --with-PKG options to "install"
|
||||
(except --with-intel, --with-intelmpi, --with-amd).
|
||||
By default, GNU compiler and MPICH are installed.
|
||||
AFTER this option on the command line, you can set
|
||||
specific --with-PKG options to another value again
|
||||
for selective fine controls (see below).
|
||||
--mpi-mode Select which MPI flavour to use. Available options
|
||||
are: mpich, openmpi, intelmpi, and no.
|
||||
If omitted, the script will automatically try to
|
||||
determine the flavour based on the MPI library
|
||||
available in system path; alternatively, if any of
|
||||
--with-mpich, --with-openmpi or --with-intelmpi
|
||||
options (see below) is explicitly set to values
|
||||
other than no, the script will follow.
|
||||
For CRAY (CLE) systems and the case that you use
|
||||
"--with-mpi" but no MPI installation is detected,
|
||||
the default flavour is mpich.
|
||||
By selecting "no", MPI is unsupported and disabled.
|
||||
--math-mode Select which core math library to use. Available
|
||||
options are: acml, cray, mkl, and openblas.
|
||||
If omitted, for non-CRAY systems, mkl is the default
|
||||
when environment variable \$MKLROOT exists, otherwise
|
||||
openblas is the drefault; for CRAY (CLE) systems,
|
||||
cray is the default, corresponding to cray libsci.
|
||||
Alternatively, if any of --with-acml, --with-mkl,
|
||||
or --with-openblas options (see below) is explicitly
|
||||
set to values other than no, the script will follow.
|
||||
--target-cpu Select the target CPU architecture for compiling.
|
||||
This option determines the value of -mtune flag in
|
||||
CFLAGS for compilers. If omitted or set to "native",
|
||||
compiling will be tuned/optimized for the native
|
||||
host system, and some instruction sets will be
|
||||
detected including AVX, AVX2, AVX512,etc.
|
||||
Alternatively this option can be set depending on
|
||||
actual target CPU microarchitecture, e.g. "haswell",
|
||||
"skylake", or just "generic".
|
||||
Default = native
|
||||
--gpu-ver Select the target GPU architecture for compiling.
|
||||
Available options are: K20X, K40, K80, P100, V100,
|
||||
A100, H100, A40, Mi50, Mi100, Mi250, and no.
|
||||
This option determines the value of nvcc -arch flag.
|
||||
Default = no
|
||||
--libint-lmax Maximum supported angular momentum by libint if the
|
||||
"--with-libint" option is set to "install".
|
||||
Available options are: 4, 5, 6, 7. Higher value will
|
||||
result in more build time and larger library size.
|
||||
Default = 5
|
||||
--log-lines The number of final lines from the log file in the
|
||||
corresponding directory that will be dumped to the
|
||||
command line in case a package build returns a non-
|
||||
zero exit code. Due to limited length, this snippet
|
||||
may not contain the very first warning or error
|
||||
message.
|
||||
Default = 200
|
||||
--dry-run After writing toolchain config and env files to the
|
||||
install directory, just print a list of effective
|
||||
settings after resolving known conflicts, then exit
|
||||
without actually downloading tarballs or building
|
||||
packages.
|
||||
--list-cmake-options If yes, generate a list of CMake options for building
|
||||
CP2K with the toolchain configuration as well as some
|
||||
further instructions at the end of toolchain.
|
||||
Default = yes
|
||||
|
||||
The --enable-FEATURE options follow the rules:
|
||||
--enable-FEATURE=yes Enable this particular feature.
|
||||
|
|
@ -549,6 +553,7 @@ else
|
|||
fi
|
||||
|
||||
# default enable options
|
||||
list_cmake_options="__TRUE__"
|
||||
dry_run="__FALSE__"
|
||||
enable_tsan="__FALSE__"
|
||||
enable_opencl="__FALSE__"
|
||||
|
|
@ -714,6 +719,13 @@ Otherwise use option no."
|
|||
--dry-run)
|
||||
dry_run="__TRUE__"
|
||||
;;
|
||||
--list-cmake-options*)
|
||||
list_cmake_options=$(read_enable "${1}")
|
||||
if [ "${list_cmake_options}" = "__INVALID__" ]; then
|
||||
report_error "invalid value for --list-cmake-options, please use yes or no"
|
||||
exit 1
|
||||
fi
|
||||
;;
|
||||
--enable-tsan*)
|
||||
enable_tsan=$(read_enable "${1}")
|
||||
if [ "${enable_tsan}" = "__INVALID__" ]; then
|
||||
|
|
@ -1292,17 +1304,19 @@ else
|
|||
echo "Options have been parsed successfully."
|
||||
echo "Compiling with ${NPROCS_OVERWRITE} processes for target ${TARGET_CPU}."
|
||||
echo "# Leak suppressions" > "${INSTALLDIR}"/lsan.supp
|
||||
./scripts/stage0/install_stage0.sh
|
||||
./scripts/stage1/install_stage1.sh
|
||||
./scripts/stage2/install_stage2.sh
|
||||
./scripts/stage3/install_stage3.sh
|
||||
./scripts/stage4/install_stage4.sh
|
||||
./scripts/stage5/install_stage5.sh
|
||||
./scripts/stage6/install_stage6.sh
|
||||
./scripts/stage7/install_stage7.sh
|
||||
./scripts/stage8/install_stage8.sh
|
||||
./scripts/stage9/install_stage9.sh
|
||||
"${SCRIPTDIR}"/stage0/install_stage0.sh
|
||||
"${SCRIPTDIR}"/stage1/install_stage1.sh
|
||||
"${SCRIPTDIR}"/stage2/install_stage2.sh
|
||||
"${SCRIPTDIR}"/stage3/install_stage3.sh
|
||||
"${SCRIPTDIR}"/stage4/install_stage4.sh
|
||||
"${SCRIPTDIR}"/stage5/install_stage5.sh
|
||||
"${SCRIPTDIR}"/stage6/install_stage6.sh
|
||||
"${SCRIPTDIR}"/stage7/install_stage7.sh
|
||||
"${SCRIPTDIR}"/stage8/install_stage8.sh
|
||||
"${SCRIPTDIR}"/stage9/install_stage9.sh
|
||||
fi
|
||||
|
||||
# Generate CMake options
|
||||
./scripts/generate_cmake_options.sh
|
||||
if [ "${list_cmake_options}" = "__TRUE__" ]; then
|
||||
"${SCRIPTDIR}"/generate_cmake_options.sh
|
||||
fi
|
||||
|
|
|
|||
|
|
@ -12,13 +12,64 @@ source "${SCRIPT_DIR}"/signal_trap.sh
|
|||
source "${INSTALLDIR}"/toolchain.conf
|
||||
source "${INSTALLDIR}"/toolchain.env
|
||||
|
||||
export CP2K_ROOT=$(cd ${ROOTDIR}/../.. && pwd)
|
||||
# This script assumes a working environment as follows:
|
||||
# cp2k <- variable ${CP2K_ROOT}; CMake option -S
|
||||
# ├── CMakeLists.txt <- * file to be parsed in this script
|
||||
# ├── data <- CP2K data directory; CMake option -DCP2K_DATA_DIR
|
||||
# ├── build <- to-be-created; CMake option -B
|
||||
# ├── install <- to-be-created; CMake option -DCMAKE_INSTALL_PREFIX
|
||||
# ├── src <- CP2K source code directory
|
||||
# └── tools
|
||||
# └── toolchain <- working directory; variable ${ROOTDIR}
|
||||
# ├── install_cp2k_toolchain.sh <- script being executed calling this script
|
||||
# ├── scripts <- variable ${SCRIPT_DIR}
|
||||
# │ ├── common_vars.sh
|
||||
# │ ├── tool_kit.sh
|
||||
# │ └── generate_cmake_options.sh <- this script
|
||||
# └── install <- variable ${INSTALLDIR}
|
||||
# ├── setup <- * file to be parsed in this script
|
||||
# ├── toolchain.conf <- * file to be parsed in this script
|
||||
# └── toolchain.env <- * file to be parsed in this script
|
||||
#
|
||||
# First, validate existence of relevant upper-level directory and file
|
||||
printf "\n========================== %s =========================\n" \
|
||||
"Generating CMake options for building CP2K"
|
||||
CP2K_ROOT=$(cd "${ROOTDIR}/../.." && pwd)
|
||||
if [ -d "${CP2K_ROOT}/src" ]; then
|
||||
cat << EOF
|
||||
Root directory of CP2K with source code is found as ${CP2K_ROOT}
|
||||
(path is exported to variable \${CP2K_ROOT}).
|
||||
Build directory will be \${CP2K_ROOT}/build.
|
||||
Install directory will be \${CP2K_ROOT}/install.
|
||||
EOF
|
||||
export CP2K_ROOT
|
||||
CMAKE_OPTIONS="-S ${CP2K_ROOT} -B ${CP2K_ROOT}/build"
|
||||
CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCMAKE_INSTALL_PREFIX=${CP2K_ROOT}/install"
|
||||
CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCMAKE_INSTALL_LIBDIR=lib"
|
||||
else
|
||||
report_error ${LINENO} "\${CP2K_ROOT} does not have subdirectory src, so it
|
||||
cannot be set as source path for CMake options."
|
||||
return 1
|
||||
fi
|
||||
if [ -f "${CP2K_ROOT}/CMakeLists.txt" ] && [ -r "${CP2K_ROOT}/CMakeLists.txt" ]; then
|
||||
echo "${CP2K_ROOT}/CMakeLists.txt exists; will be parsed for CMake options."
|
||||
else
|
||||
report_error ${LINENO} "${CP2K_ROOT}/CMakeLists.txt cannot be found or read;
|
||||
suggested CMake option will be incomplete and/or incorrect."
|
||||
return 1
|
||||
fi
|
||||
if [ -d "${CP2K_ROOT}/data" ]; then
|
||||
echo "Data directory ${CP2K_ROOT}/data is found and set as -DCP2K_DATA_DIR."
|
||||
CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_DATA_DIR=${CP2K_ROOT}/data"
|
||||
else
|
||||
report_warning ${LINENO} "Data directory ${CP2K_ROOT}/data cannot be found;
|
||||
please set -DCP2K_DATA_DIR to actual path manually."
|
||||
fi
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
# generate cmake options for compiling cp2k
|
||||
# ------------------------------------------------------------------------
|
||||
# Build the program in source tree for convenience
|
||||
CMAKE_OPTIONS="-DCMAKE_INSTALL_PREFIX=../install -DCP2K_DATA_DIR=${CP2K_ROOT}/data"
|
||||
if [ -n "$(grep -- "--install-all" ${INSTALLDIR}/setup)" ]; then
|
||||
CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF"
|
||||
# Since "--install-all" can be used together with "--with-PKG=no", an extra safeguard is added here
|
||||
|
|
@ -68,32 +119,69 @@ else
|
|||
done
|
||||
fi
|
||||
|
||||
# Export variable for CMake options to setup file
|
||||
cat << EOF >> "${SETUPFILE}"
|
||||
# ==================== Setup for CP2K ==================== #
|
||||
export CP2K_ROOT="${CP2K_ROOT}"
|
||||
export CP2K_CMAKE_OPTIONS="${CMAKE_OPTIONS}"
|
||||
prepend_path PATH "${CP2K_ROOT}/install/bin"
|
||||
prepend_path LD_LIBRARY_PATH "${CP2K_ROOT}/install/lib"
|
||||
prepend_path LD_RUN_PATH "${CP2K_ROOT}/install/lib"
|
||||
prepend_path LIBRARY_PATH "${CP2K_ROOT}/install/lib"
|
||||
prepend_path PKG_CONFIG_PATH "${CP2K_ROOT}/install/lib/pkgconfig"
|
||||
prepend_path CMAKE_PREFIX_PATH "${CP2K_ROOT}"
|
||||
EOF
|
||||
cat << EOF
|
||||
Suggested cmake command if toolchain is built with your options:
|
||||
|
||||
cmake ${CMAKE_OPTIONS}
|
||||
|
||||
These options are also collected in the variable \${CP2K_CMAKE_OPTIONS} that is
|
||||
exported at the end of setup file ${SETUPFILE}.
|
||||
EOF
|
||||
|
||||
# -------------------------
|
||||
# print out user instructions
|
||||
# -------------------------
|
||||
if [ "${dry_run}" = "__TRUE__" ]; then
|
||||
cat << EOF
|
||||
Suggested cmake command if toolchain is built with your options:
|
||||
cmake .. ${CMAKE_OPTIONS}
|
||||
EOF
|
||||
else
|
||||
if [ ! "${dry_run}" = "__TRUE__" ]; then
|
||||
echo
|
||||
cat << EOF | tee ${INSTALLDIR}/cp2k_installation_guide.txt
|
||||
========================== usage =========================
|
||||
Done! The "build" directory can now be removed.
|
||||
========================== Epilogue =========================
|
||||
Toolchain is now ready for building CP2K! Instructions for next steps:
|
||||
|
||||
To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt:
|
||||
source ${SETUPFILE}
|
||||
(1) Optional - remove packages in ./build directory to free up disk space:
|
||||
rm -rf ${BUILDDIR}
|
||||
However, do NOT delete or move the ./install directory from now on.
|
||||
|
||||
It's recommended for you to build CP2K like this after executing above command:
|
||||
cd ${CP2K_ROOT}
|
||||
mkdir build && cd build
|
||||
cmake .. ${CMAKE_OPTIONS}
|
||||
make install -j $(get_nprocs)
|
||||
(2) Required - source setup file to activate toolchain-configured dependencies:
|
||||
source ${SETUPFILE}
|
||||
This setup file MUST also be sourced whenever CP2K built with this toolchain
|
||||
is executed. If modules have been used to estabilish environment variables
|
||||
and paths, remember to load these modules prior to sourcing setup file.
|
||||
|
||||
When completed, you can run "make clean" or delete this build directory to free up some space.
|
||||
(3) Required - go to root directory of CP2K and configure CMake with options
|
||||
suggested above:
|
||||
cd ${CP2K_ROOT}
|
||||
cmake ${CMAKE_OPTIONS}
|
||||
Other commands from ${CP2K_ROOT}/CMakeLists.txt can also be added. For more
|
||||
information about available build options, see documentation:
|
||||
https://manual.cp2k.org/trunk/getting-started/build-from-source.html.
|
||||
Alternative to copy-paste long lines in terminal is to use a variable from
|
||||
setup file for CMake options, which is not to be quoted so that whitespace
|
||||
delimiters allow it to expand to command options in shell:
|
||||
cmake \${CP2K_CMAKE_OPTIONS}
|
||||
|
||||
(4) Required - build CP2K with command:
|
||||
cmake --build ${CP2K_ROOT}/build --target install -j $(get_nprocs)
|
||||
It may be helpful to also save a copy of command line messages to log files:
|
||||
cmake --build ${CP2K_ROOT}/build --target install -j $(get_nprocs) 2>&1 | tee install.log
|
||||
|
||||
(5) Optional - once build is completed, remove ./build directory like in (1):
|
||||
cmake --build ${CP2K_ROOT}/build --target clean
|
||||
Again, do not move the ./install directory from now on.
|
||||
|
||||
(6) Recommended - perform regtest as is suggested at the end of (3).
|
||||
|
||||
For more information about available build options, see: https://manual.cp2k.org/trunk/getting-started/build-from-source.html.
|
||||
This message is saved to "${INSTALLDIR}/cp2k_installation_guide.txt".
|
||||
EOF
|
||||
fi
|
||||
|
|
|
|||
|
|
@ -137,10 +137,7 @@ if [ "$with_openblas" != "__DONTUSE__" ]; then
|
|||
prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
|
||||
prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
|
||||
prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
|
||||
prepend_path CPATH "$pkg_install_dir/include"
|
||||
export OPENBLAS_ROOT=${pkg_install_dir}
|
||||
EOF
|
||||
fi
|
||||
cat << EOF >> "${BUILDDIR}/setup_openblas"
|
||||
|
|
|
|||
|
|
@ -250,8 +250,6 @@ prepend_path LD_LIBRARY_PATH "${COSMA_LIBDIR}"
|
|||
prepend_path LD_RUN_PATH "${COSMA_LIBDIR}"
|
||||
prepend_path LIBRARY_PATH "${COSMA_LIBDIR}"
|
||||
prepend_path CPATH "$pkg_install_dir/include"
|
||||
export COSMA_INCLUDE_DIR="$pkg_install_dir/include"
|
||||
export COSMA_ROOT="${pkg_install_dir}"
|
||||
prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
|
||||
prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
|
||||
EOF
|
||||
|
|
|
|||
|
|
@ -96,7 +96,6 @@ prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
|
|||
prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
|
||||
prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
|
||||
prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
|
||||
export SCALAPACK_ROOT="${pkg_install_dir}"
|
||||
EOF
|
||||
fi
|
||||
cat << EOF >> "${BUILDDIR}/setup_scalapack"
|
||||
|
|
|
|||
|
|
@ -80,7 +80,6 @@ prepend_path LD_LIBRARY_PATH "${pkg_install_dir}/lib"
|
|||
prepend_path LD_RUN_PATH "${pkg_install_dir}/lib"
|
||||
prepend_path LIBRARY_PATH "${pkg_install_dir}/lib"
|
||||
export LIBVORI_LIBS="${LIBVORI_LIBS}"
|
||||
export LIBVORI_ROOT="${pkg_install_dir}"
|
||||
prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
|
||||
prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
|
||||
EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue