mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
Toolchain: use new function to check filename and sha256sum of packages (#4909)
This commit is contained in:
he-zilong
GitHub
parent
9a4037812a
commit
0ca8b53e62
38 changed files with 133 additions and 267 deletions
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@ -358,9 +358,6 @@ It should be safe to terminate running of this script in the middle of a build
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process. The script will know if a package has been successfully installed and
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will just carry on and recompile and install the last package it is working on.
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This is true even if you lose the content of the entire ./build directory.
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However, if you terminate when downloading packages, you will have to delete the
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incomplete tarball as toolchain don't check existing ones and will give error
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due to failing to uncompress an incomplete tarball.
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Some packages are sensitive to the environment variables of their dependencies.
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Therefore, if you use --with-PKG_A=system but encounter an error indicating that
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@ -402,36 +399,48 @@ some hints and observations that may be useful:
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LMod and Environment Modules. Users can load or unload modules to control
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active environment variables and paths in runtime without conflicts. It is
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recommended to check for available modules (with "module avail", "module
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show" or similar commands) beforehand, and activate desired compatible
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packages when running the toolchain script with "--with-PKG=system" options
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to avoid repeated labour.
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show" or similar commands) beforehand, and activate desired packages when
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running the toolchain script with "--with-PKG=system" options so as to
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avoid repeated labour. That said, actual compatibility between modules and
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CP2K to be built may still take rounds of trial-and-error to confirm, and
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resorting to "--with-PKG=install" can sometimes resolve problems if modules
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turn out to be outdated, or compiled inconsistently, or not registering
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complete variables and paths, or not built with GPU support on GPU machine,
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etc. Please forward complaints about faulty modules to whoever responsible
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for the server first before submitting any bug report to program developer.
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(4) If no internet connection is available for downloading packages from public
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resources on the server, an offline installation of toolchain and CP2K may
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be carried out by downloading all packages elsewhere, transferring them to
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server and placing them under the ./build directory. The toolchain script
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will not attempt to download packages if they are already present in the
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build directory with filenames reflecting the correct versions.
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build directory, with filenames and sha256sum strings matching the records.
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(5) An important common feature of clusters is the distinction of node types:
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"login node", where users log in and perform tasks with low workload; and
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"compute node", where resource-intensive computation jobs are carried out.
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They may be hosted on separate machines, and their hardware specifications
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(CPU, RAM, disk space, etc.) may be similar or different. Therefore, care
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must be taken especially for the latter case; for instance, running
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toolchain scripts on login node with "--target-cpu=native" (which is
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default too if omitted) and executing CP2K on compute node afterwards may
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result in poor performance or illegal instruction errors due to
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discrepancies in CPU architectures and supported instruction sets, In this
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case, the option with best portability for compiling programs at the cost
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of reduced (non-optimal) performance is "--target-cpu=generic".
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must be taken especially for the latter case. For instance, discrepancies
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in CPU architectures and supported instruction sets may cause poor program
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performance or illegal instruction errors if toolchain script is executed
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on login node with "--target-cpu=native" (which is default too if omitted)
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but CP2K is executed on compute node(s) afterwards. In this case, an option
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"--target-cpu=generic" with best portability for compiling programs at the
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cost of reduced (non-optimized) performance may be necessary.
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(6) Again, be careful about the environment if CP2K is to be executed with job
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submission scripts to the job queue system handling resource allocation.
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Active environment variables and paths on the login node (by loading
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modules, sourcing scripts, editing ~/.bashrc or /etc/profile files, etc.)
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may NOT be active on the compute node where CP2K actually runs, unless all
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appropriate commands are explicitly written in the job submission script.
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Active environment variables and paths on the login node seen by user (by
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loading modules, sourcing scripts, editing ~/.bashrc or /etc/profile files,
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or entering commands interactively in general) may NOT be effective on the
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compute node where CP2K actually runs, unless all appropriate commands are
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written explicitly in the batch job submission script. For example, a
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frequently encountered scenario with corrupted, interleaved output messages
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stems from incorrect MPI library configuration launching multiple instances
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of CP2K simultaneously instead of multi-process parallel execution of one
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single instance; some possible culprits are that the ./install/setup file
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is not sourced or the wrong module for MPI library is loaded at runtime.
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EOF
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}
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@ -73,7 +73,7 @@ fi
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# -------------------------
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if [ "${dry_run}" = "__TRUE__" ]; then
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cat << EOF
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Suggested cmake command if toolchain is built with your options:
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Suggested cmake command if toolchain is built with your options:
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cmake .. ${CMAKE_OPTIONS}
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EOF
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else
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@ -35,11 +35,7 @@ echo "==================== Getting proc arch info using OpenBLAS tools =========
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openblas_dir="$(find_openblas_dir)"
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# if cannot find openblas source dir, try download one
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if ! [ "$openblas_dir" ]; then
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if [ -f ${openblas_pkg} ]; then
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echo "${openblas_pkg} is found"
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else
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download_pkg_from_cp2k_org "${openblas_sha256}" "${openblas_pkg}"
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fi
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retrieve_package "${openblas_sha256}" "${openblas_pkg}"
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tar -xzf ${openblas_pkg}
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openblas_dir="$(find_openblas_dir)"
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fi
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@ -47,11 +47,7 @@ case "${with_cmake}" in
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if verify_checksums "${install_lock_file}"; then
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echo "cmake-${cmake_ver} is already installed, skipping it."
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else
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if [ -f cmake-${cmake_ver}-${cmake_arch}.${cmake_ext} ]; then
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echo "cmake-${cmake_ver}-${cmake_arch}.${cmake_ext} is found"
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else
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download_pkg_from_cp2k_org "${cmake_sha256}" "cmake-${cmake_ver}-${cmake_arch}.${cmake_ext}"
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fi
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retrieve_package "${cmake_sha256}" "cmake-${cmake_ver}-${cmake_arch}.${cmake_ext}"
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echo "Installing from scratch into ${pkg_install_dir}"
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mkdir -p ${pkg_install_dir}
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if [ "${cmake_arch}" = "macos-universal" ]; then
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@ -30,15 +30,10 @@ case "${with_gcc}" in
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if verify_checksums "${install_lock_file}"; then
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echo "gcc-${gcc_ver} is already installed, skipping it."
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else
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if [ -f gcc-${gcc_ver}.tar.gz ]; then
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echo "gcc-${gcc_ver}.tar.gz is found"
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else
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download_pkg_from_cp2k_org "${gcc_sha256}" "gcc-${gcc_ver}.tar.gz"
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fi
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retrieve_package "${gcc_sha256}" "gcc-${gcc_ver}.tar.gz"
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echo "Installing GCC from scratch into ${pkg_install_dir}"
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[ -d gcc-${gcc_ver} ] && rm -rf gcc-${gcc_ver}
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tar -xzf gcc-${gcc_ver}.tar.gz
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echo "Installing GCC from scratch into ${pkg_install_dir}"
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cd gcc-${gcc_ver}
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# Download prerequisites from cp2k.org because gcc.gnu.org returns 403 when queried from GCP.
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@ -29,11 +29,7 @@ case "${with_ninja}" in
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if verify_checksums "${install_lock_file}"; then
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echo "ninja-v${ninja_ver} is already installed, skipping it."
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else
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if [ -f ninja-v${ninja_ver}.tar.gz ]; then
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echo "ninja-v${ninja_ver}.tar.gz is found"
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else
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download_pkg_from_cp2k_org "${ninja_sha256}" "ninja-v${ninja_ver}.tar.gz"
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fi
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retrieve_package "${ninja_sha256}" "ninja-v${ninja_ver}.tar.gz"
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echo "Installing from scratch into ${pkg_install_dir}"
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mkdir -p ${pkg_install_dir}
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tar -xzf ninja-v${ninja_ver}.tar.gz
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@ -30,11 +30,7 @@ case "${with_mpich}" in
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if verify_checksums "${install_lock_file}"; then
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echo "mpich-${mpich_ver} is already installed, skipping it."
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else
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if [ -f ${mpich_pkg} ]; then
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echo "${mpich_pkg} is found"
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else
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download_pkg_from_cp2k_org "${mpich_sha256}" "${mpich_pkg}"
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fi
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retrieve_package "${mpich_sha256}" "${mpich_pkg}"
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echo "Installing from scratch into ${pkg_install_dir} for MPICH device ${MPICH_DEVICE}"
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[ -d mpich-${mpich_ver} ] && rm -rf mpich-${mpich_ver}
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tar -xzf ${mpich_pkg}
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@ -30,11 +30,7 @@ case "${with_openmpi}" in
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if verify_checksums "${install_lock_file}"; then
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echo "openmpi-${openmpi_ver} is already installed, skipping it."
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else
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if [ -f ${openmpi_pkg} ]; then
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echo "${openmpi_pkg} is found"
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else
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download_pkg_from_cp2k_org "${openmpi_sha256}" "${openmpi_pkg}"
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fi
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retrieve_package "${openmpi_sha256}" "${openmpi_pkg}"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d openmpi-${openmpi_ver} ] && rm -rf openmpi-${openmpi_ver}
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tar -xjf ${openmpi_pkg}
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@ -29,11 +29,7 @@ case "$with_gmp" in
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if verify_checksums "${install_lock_file}"; then
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echo "gmp-${gmp_ver} is already installed, skipping it."
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else
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if [ -f gmp-${gmp_ver}.tar.gz ]; then
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echo "gmp-${gmp_ver}.tar.gz is found"
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else
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download_pkg_from_cp2k_org "${gmp_sha256}" "gmp-${gmp_ver}.tar.gz"
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fi
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retrieve_package "${gmp_sha256}" "gmp-${gmp_ver}.tar.gz"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d gmp-${gmp_ver} ] && rm -rf gmp-${gmp_ver}
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tar -xzf gmp-${gmp_ver}.tar.gz
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@ -29,12 +29,7 @@ case "${with_openblas}" in
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if verify_checksums "${install_lock_file}"; then
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echo "openblas-${openblas_ver} is already installed, skipping it."
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else
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if [ -f ${openblas_pkg} ]; then
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echo "${openblas_pkg} is found"
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else
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download_pkg_from_cp2k_org "${openblas_sha256}" "${openblas_pkg}"
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fi
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retrieve_package "${openblas_sha256}" "${openblas_pkg}"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d OpenBLAS-${openblas_ver} ] && rm -rf OpenBLAS-${openblas_ver}
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tar -zxf ${openblas_pkg}
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@ -31,11 +31,7 @@ case "$with_fftw" in
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if verify_checksums "${install_lock_file}"; then
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echo "fftw-${fftw_ver} is already installed, skipping it."
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else
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if [ -f ${fftw_pkg} ]; then
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echo "${fftw_pkg} is found"
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else
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download_pkg_from_cp2k_org "${fftw_sha256}" "${fftw_pkg}"
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fi
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retrieve_package "${fftw_sha256}" "${fftw_pkg}"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d fftw-${fftw_ver} ] && rm -rf fftw-${fftw_ver}
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tar -xzf ${fftw_pkg}
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@ -31,11 +31,7 @@ case "$with_greenx" in
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if verify_checksums "${install_lock_file}"; then
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echo "greenX-${greenx_ver} is already installed, skipping it."
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else
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if [ -f greenX-${greenx_ver}.tar.gz ]; then
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echo "greenX-${greenx_ver}.tar.gz is found"
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else
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download_pkg_from_cp2k_org "${greenx_sha256}" "greenX-${greenx_ver}.tar.gz"
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fi
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retrieve_package "${greenx_sha256}" "greenX-${greenx_ver}.tar.gz"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d greenX-${greenx_ver} ] && rm -rf greenX-${greenx_ver}
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tar -xzf greenX-${greenx_ver}.tar.gz
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@ -47,16 +47,10 @@ case "$with_libint" in
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if verify_checksums "${install_lock_file}"; then
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echo "libint-${libint_ver} is already installed, skipping it."
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else
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if [ -f ${libint_pkg} ]; then
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echo "${libint_pkg} is found"
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else
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download_pkg_from_cp2k_org "${libint_sha256}" "${libint_pkg}"
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fi
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retrieve_package "${libint_sha256}" "${libint_pkg}"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d libint-v${libint_ver}-cp2k-lmax-${LIBINT_LMAX} ] && rm -rf libint-v${libint_ver}-cp2k-lmax-${LIBINT_LMAX}
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tar -xJf ${libint_pkg}
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echo "Installing from scratch into ${pkg_install_dir}"
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cd libint-v${libint_ver}-cp2k-lmax-${LIBINT_LMAX}
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# reduce debug information to level 1 since
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@ -27,11 +27,7 @@ case "$with_libxc" in
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if verify_checksums "${install_lock_file}"; then
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echo "libxc-${libxc_ver} is already installed, skipping it."
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else
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if [ -f libxc-${libxc_ver}.tar.bz2 ]; then
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echo "libxc-${libxc_ver}.tar.bz2 is found"
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else
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download_pkg_from_cp2k_org "${libxc_sha256}" "libxc-${libxc_ver}.tar.bz2"
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fi
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retrieve_package "${libxc_sha256}" "libxc-${libxc_ver}.tar.bz2"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d libxc-${libxc_ver} ] && rm -rf libxc-${libxc_ver}
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tar -xjf libxc-${libxc_ver}.tar.bz2
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@ -36,13 +36,9 @@ case "$with_cosma" in
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if verify_checksums "${install_lock_file}"; then
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echo "COSMA-${cosma_ver} is already installed, skipping it."
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else
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if [ -f COSMA-v${cosma_ver}.tar.gz ]; then
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echo "COSMA-v${cosma_ver}.tar.gz is found"
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else
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download_pkg_from_cp2k_org "${cosma_sha256}" "COSMA-v${cosma_ver}.tar.gz"
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download_pkg_from_cp2k_org "${costa_sha256}" "COSTA-v${costa_ver}.tar.gz"
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download_pkg_from_cp2k_org "${tiled_mm_sha256}" "Tiled-MM-v${tiled_mm_ver}.tar.gz"
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fi
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retrieve_package "${cosma_sha256}" "COSMA-v${cosma_ver}.tar.gz"
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retrieve_package "${costa_sha256}" "COSTA-v${costa_ver}.tar.gz"
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retrieve_package "${tiled_mm_sha256}" "Tiled-MM-v${tiled_mm_ver}.tar.gz"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d COSMA-${cosma_ver} ] && rm -rf COSMA-${cosma_ver}
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tar -xzf COSMA-v${cosma_ver}.tar.gz
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@ -34,19 +34,10 @@ EOF
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if verify_checksums "${install_lock_file}"; then
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echo "libxsmm-${libxsmm_ver} is already installed, skipping it."
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else
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if [ -f libxsmm-${libxsmm_ver}.tar.gz ]; then
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echo "libxsmm-${libxsmm_ver}.tar.gz is found"
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else
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if ! download_pkg_from_cp2k_org "${libxsmm_sha256}" "libxsmm-${libxsmm_ver}.tar.gz"; then
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download_pkg_from_urlpath "${libxsmm_sha256}" "${libxsmm_ver}.tar.gz" \
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https://github.com/libxsmm/libxsmm/archive \
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"libxsmm-${libxsmm_ver}.tar.gz"
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fi
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fi
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retrieve_package "${libxsmm_sha256}" "libxsmm-${libxsmm_ver}.tar.gz"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d libxsmm-${libxsmm_ver} ] && rm -rf libxsmm-${libxsmm_ver}
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tar -xzf libxsmm-${libxsmm_ver}.tar.gz
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echo "Installing from scratch into ${pkg_install_dir}"
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# note that we do not have to set -L flags to ld for the
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# linked math libraries for the libxsmm build, as for a
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# library this is not required, you just have to provide
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@ -30,11 +30,7 @@ case "$with_scalapack" in
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echo "scalapack-${scalapack_ver} is already installed, skipping it."
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else
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require_env MATH_LIBS
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if [ -f ${scalapack_pkg} ]; then
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echo "${scalapack_pkg} is found"
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else
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download_pkg_from_cp2k_org "${scalapack_sha256}" "${scalapack_pkg}"
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fi
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retrieve_package "${scalapack_sha256}" "${scalapack_pkg}"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d scalapack-${scalapack_ver} ] && rm -rf scalapack-${scalapack_ver}
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tar -xzf ${scalapack_pkg}
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@ -49,11 +49,8 @@ case "${with_elpa}" in
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echo "elpa-${elpa_ver} is already installed, skipping it."
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else
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require_env MATH_LIBS
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if [ -f elpa-${elpa_ver}.tar.gz ]; then
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echo "elpa-${elpa_ver}.tar.gz is found"
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else
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download_pkg_from_cp2k_org "${elpa_sha256}" "elpa-${elpa_ver}.tar.gz"
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fi
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retrieve_package "${elpa_sha256}" "elpa-${elpa_ver}.tar.gz"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d elpa-${elpa_ver} ] && rm -rf elpa-${elpa_ver}
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tar -xzf elpa-${elpa_ver}.tar.gz
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@ -35,13 +35,9 @@ case "$with_ace" in
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if verify_checksums "${install_lock_file}"; then
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echo "${ace_dir} aka Ace is already installed, skipping it."
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else
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if [ -f ${ace_pkg} ]; then
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echo "${ace_pkg} is found"
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else
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download_pkg_from_cp2k_org "${ace_sha256}" "${ace_pkg}"
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fi
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[ -d ${ace_dir} ] && rm -rf ${ace_dir}
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retrieve_package "${ace_sha256}" "${ace_pkg}"
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d ${ace_dir} ] && rm -rf ${ace_dir}
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tar -xzf ${ace_pkg}
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cd ${ace_dir}
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@ -34,13 +34,9 @@ case "$with_deepmd" in
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if verify_checksums "${install_lock_file}"; then
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echo "libdeepmd_c-${deepmd_ver} is already installed, skipping it."
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else
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if [ -f ${deepmd_pkg} ]; then
|
||||
echo "${deepmd_pkg} is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${deepmd_sha256}" "${deepmd_pkg}"
|
||||
fi
|
||||
[ -d deepmd-kit-${deepmd_ver} ] && rm -rf deepmd-kit-${deepmd_ver}
|
||||
retrieve_package "${deepmd_sha256}" "${deepmd_pkg}"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d deepmd-kit-${deepmd_ver} ] && rm -rf deepmd-kit-${deepmd_ver}
|
||||
tar -xzf ${deepmd_pkg}
|
||||
cd deepmd-kit-${deepmd_ver}/source
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
|
||||
|
||||
gsl_ver="2.8"
|
||||
gls_sha256="6a99eeed15632c6354895b1dd542ed5a855c0f15d9ad1326c6fe2b2c9e423190"
|
||||
gsl_sha256="6a99eeed15632c6354895b1dd542ed5a855c0f15d9ad1326c6fe2b2c9e423190"
|
||||
source "${SCRIPT_DIR}"/common_vars.sh
|
||||
source "${SCRIPT_DIR}"/tool_kit.sh
|
||||
source "${SCRIPT_DIR}"/signal_trap.sh
|
||||
|
|
@ -27,11 +27,7 @@ case "$with_gsl" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "gsl-${gsl_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f gsl-${gsl_ver}.tar.gz ]; then
|
||||
echo "gsl-${gsl_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${gls_sha256}" "gsl-${gsl_ver}.tar.gz"
|
||||
fi
|
||||
retrieve_package "${gsl_sha256}" "gsl-${gsl_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d gsl-${gsl_ver} ] && rm -rf gsl-${gsl_ver}
|
||||
tar -xzf gsl-${gsl_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -33,12 +33,7 @@ case "${with_libtorch}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "libtorch-${libtorch_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f ${archive_file} ]; then
|
||||
echo "${archive_file} is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${libtorch_sha256}" "${archive_file}"
|
||||
fi
|
||||
|
||||
retrieve_package "${libtorch_sha256}" "${archive_file}"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d libtorch ] && rm -rf libtorch
|
||||
[ -d ${pkg_install_dir} ] && rm -rf ${pkg_install_dir}
|
||||
|
|
|
|||
|
|
@ -38,16 +38,10 @@ case "$with_plumed" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "plumed-${plumed_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f ${plumed_pkg} ]; then
|
||||
echo "${plumed_pkg} is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${plumed_sha256}" "${plumed_pkg}"
|
||||
fi
|
||||
|
||||
retrieve_package "${plumed_sha256}" "${plumed_pkg}"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d plumed-${plumed_ver} ] && rm -rf plumed-${plumed_ver}
|
||||
tar -xzf ${plumed_pkg}
|
||||
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
cd plumed-${plumed_ver}
|
||||
# disable generating debugging infos for now to work around an issue in gcc-10.2:
|
||||
# https://gcc.gnu.org/bugzilla/show_bug.cgi?id=96354
|
||||
|
|
|
|||
|
|
@ -28,11 +28,7 @@ case "$with_hdf5" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "hdf5-${hdf5_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f hdf5-${hdf5_ver}.tar.gz ]; then
|
||||
echo "hdf5-${hdf5_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${hdf5_sha256}" "hdf5-${hdf5_ver}.tar.gz"
|
||||
fi
|
||||
retrieve_package "${hdf5_sha256}" "hdf5-${hdf5_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d hdf5-${hdf5_ver} ] && rm -rf hdf5-${hdf5_ver}
|
||||
tar xf hdf5-${hdf5_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -32,11 +32,7 @@ case "${with_libsmeagol}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "libsmeagol-${libsmeagol_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f libsmeagol-${libsmeagol_ver}.tar.gz ]; then
|
||||
echo "libsmeagol-${libsmeagol_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${libsmeagol_sha256}" "libsmeagol-${libsmeagol_ver}.tar.gz"
|
||||
fi
|
||||
retrieve_package "${libsmeagol_sha256}" "libsmeagol-${libsmeagol_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d libsmeagol-${libsmeagol_ver} ] && rm -rf libsmeagol-${libsmeagol_ver}
|
||||
tar -xzf libsmeagol-${libsmeagol_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -35,12 +35,7 @@ case "$with_libvdwxc" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "libvdwxc-${libvdwxc_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f libvdwxc-${libvdwxc_ver}.tar.gz ]; then
|
||||
echo "libvdwxc-${libvdwxc_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${libvdwxc_sha256}" "libvdwxc-${libvdwxc_ver}.tar.gz"
|
||||
fi
|
||||
|
||||
retrieve_package "${libvdwxc_sha256}" "libvdwxc-${libvdwxc_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d libvdwxc-${libvdwxc_ver} ] && rm -rf libvdwxc-${libvdwxc_ver}
|
||||
tar -xzf libvdwxc-${libvdwxc_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -30,12 +30,7 @@ case "${with_libvori:=__INSTALL__}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "libvori-${libvori_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f libvori-${libvori_ver}.tar.gz ]; then
|
||||
echo "libvori-${libvori_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${libvori_sha256}" "libvori-${libvori_ver}.tar.gz"
|
||||
fi
|
||||
|
||||
retrieve_package "${libvori_sha256}" "libvori-${libvori_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d libvori-${libvori_ver} ] && rm -rf libvori-${libvori_ver}
|
||||
tar -xzf libvori-${libvori_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -27,12 +27,7 @@ case "$with_spglib" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "spglib-${spglib_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f spglib-${spglib_ver}.tar.gz ]; then
|
||||
echo "spglib-${spglib_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${spglib_sha256}" "spglib-${spglib_ver}.tar.gz"
|
||||
fi
|
||||
|
||||
retrieve_package "${spglib_sha256}" "spglib-${spglib_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
rm -rf spglib-${spglib_ver} "${pkg_install_dir}"
|
||||
tar -xzf spglib-${spglib_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -34,12 +34,7 @@ case "$with_dftd4" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "dftd4_dist-${dftd4_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f dftd4-${dftd4_ver}.tar.gz ]; then
|
||||
echo " dftd4-${dftd4_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${dftd4_sha256}" "dftd4-${dftd4_ver}.tar.gz"
|
||||
fi
|
||||
|
||||
retrieve_package "${dftd4_sha256}" "dftd4-${dftd4_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d dftd4-${dftd4_ver} ] && rm -rf dftd4-${dftd4_ver}
|
||||
tar -xzf dftd4-${dftd4_ver}.tar.gz
|
||||
|
|
@ -125,7 +120,7 @@ export DFTD4="${DFTD4}"
|
|||
export DFTD4_INCLUDE_DIRS="${DFTD4_INCLUDE_DIRS}"
|
||||
export DFTD4_LINK_LIBRARIES="${DFTD4_LINK_LIBRARIES}"
|
||||
export DFTD4_ROOT="${pkg_install_dir}"
|
||||
export DFTD4_DFLAGS="${DFTD4_DFLAGS}"
|
||||
export DFTD4_DFLAGS="${DFTD4_DFLAGS}"
|
||||
export DFTD4_CFLAGS="${DFTD4_CFLAGS}"
|
||||
export DFTD4_LDFLAGS="${DFTD4_LDFLAGS}"
|
||||
export DFTD4_LIBS="${DFTD4_LIBS}"
|
||||
|
|
|
|||
|
|
@ -30,12 +30,7 @@ case "${with_mcl:=__INSTALL__}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "libmcl-${mcl_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f mcl-${mcl_ver}.tar.gz ]; then
|
||||
echo "mcl-${mcl_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${mcl_sha256}" mcl-${mcl_ver}.tar.gz
|
||||
fi
|
||||
|
||||
retrieve_package "${mcl_sha256}" mcl-${mcl_ver}.tar.gz
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d mcl-${mcl_ver} ] && rm -rf mcl-${mcl_ver}
|
||||
tar -xzf mcl-${mcl_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -27,12 +27,7 @@ case "${with_pugixml}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "pugixml-${pugixml_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f pugixml-${pugixml_ver}.tar.gz ]; then
|
||||
echo "pugixml-${pugixml_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${pugixml_sha256}" "pugixml-${pugixml_ver}.tar.gz"
|
||||
|
||||
fi
|
||||
retrieve_package "${pugixml_sha256}" "pugixml-${pugixml_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d pugixml-${pugixml_ver} ] && rm -rf pugixml-${pugixml_ver}
|
||||
tar -xzf pugixml-${pugixml_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -101,12 +101,7 @@ case "$with_sirius" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "sirius_dist-${sirius_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f SIRIUS-${sirius_ver}.tar.gz ]; then
|
||||
echo "sirius_${sirius_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${sirius_sha256}" "SIRIUS-${sirius_ver}.tar.gz"
|
||||
fi
|
||||
|
||||
retrieve_package "${sirius_sha256}" "SIRIUS-${sirius_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d sirius-${sirius_ver} ] && rm -rf sirius-${sirius_ver}
|
||||
tar -xzf SIRIUS-${sirius_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -27,18 +27,14 @@ case "${with_spfft}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "SpFFT-${spfft_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f SpFFT-${spfft_ver}.tar.gz ]; then
|
||||
echo "SpFFT-${spfft_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${spfft_sha256}" "SpFFT-${spfft_ver}.tar.gz"
|
||||
|
||||
fi
|
||||
retrieve_package "${spfft_sha256}" "SpFFT-${spfft_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
if [ "${MATH_MODE}" = "mkl" ]; then
|
||||
EXTRA_CMAKE_FLAGS="-DSPFFT_MKL=ON -DSPFFT_FFTW_LIB=MKL"
|
||||
else
|
||||
EXTRA_CMAKE_FLAGS=""
|
||||
fi
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
|
||||
[ -d SpFFT-${spfft_ver} ] && rm -rf SpFFT-${spfft_ver}
|
||||
tar -xzf SpFFT-${spfft_ver}.tar.gz
|
||||
cd SpFFT-${spfft_ver}
|
||||
|
|
|
|||
|
|
@ -27,12 +27,7 @@ case "${with_spla}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "SpLA-${spla_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f SpLA-${spla_ver}.tar.gz ]; then
|
||||
echo "SpLA-${spla_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${spla_sha256}" "SpLA-${spla_ver}.tar.gz"
|
||||
|
||||
fi
|
||||
retrieve_package "${spla_sha256}" "SpLA-${spla_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d SpLA-${spla_ver} ] && rm -rf SpLA-${spla_ver}
|
||||
tar -xzf SpLA-${spla_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -34,12 +34,7 @@ case "$with_tblite" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "tblite-${tblite_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f tblite-${tblite_ver}.tar.xz ]; then
|
||||
echo "tblite-${tblite_ver}.tar.xz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${tblite_sha256}" "tblite-${tblite_ver}.tar.xz"
|
||||
fi
|
||||
|
||||
retrieve_package "${tblite_sha256}" "tblite-${tblite_ver}.tar.xz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d tblite-${tblite_ver} ] && rm -rf tblite-${tblite_ver}
|
||||
tar -xJf tblite-${tblite_ver}.tar.xz
|
||||
|
|
@ -144,7 +139,7 @@ export TBLITE="${TBLITE}"
|
|||
export TBLITE_INCLUDE_DIRS="${TBLITE_INCLUDE_DIRS}"
|
||||
export TBLITE_LINK_LIBRARIES="${TBLITE_LINK_LIBRARIES}"
|
||||
export TBLITE_ROOT="${pkg_install_dir}"
|
||||
export TBLITE_DFLAGS="${TBLITE_DFLAGS}"
|
||||
export TBLITE_DFLAGS="${TBLITE_DFLAGS}"
|
||||
export TBLITE_CFLAGS="${TBLITE_CFLAGS}"
|
||||
export TBLITE_LDFLAGS="${TBLITE_LDFLAGS}"
|
||||
export TBLITE_LIBS="${TBLITE_LIBS}"
|
||||
|
|
|
|||
|
|
@ -34,15 +34,9 @@ case "$with_trexio" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "trexio-${trexio_ver} is already installed, skipping it."
|
||||
else
|
||||
retrieve_package "${trexio_sha256}" "trexio-${trexio_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d trexio-${trexio_ver} ] && rm -rf trexio-${trexio_ver}
|
||||
|
||||
if [ -f trexio-${trexio_ver}.tar.gz ]; then
|
||||
echo "trexio_${trexio_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${trexio_sha256}" "trexio-${trexio_ver}.tar.gz"
|
||||
fi
|
||||
|
||||
tar -xzf trexio-${trexio_ver}.tar.gz
|
||||
cd trexio-${trexio_ver}
|
||||
|
||||
|
|
|
|||
|
|
@ -27,11 +27,7 @@ case "${with_dbcsr}" in
|
|||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "dbcsr-${dbcsr_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f dbcsr-${dbcsr_ver}.tar.gz ]; then
|
||||
echo "dbcsr-${dbcsr_ver}.tar.gz is found"
|
||||
else
|
||||
download_pkg_from_cp2k_org "${dbcsr_sha256}" "dbcsr-${dbcsr_ver}.tar.gz"
|
||||
fi
|
||||
retrieve_package "${dbcsr_sha256}" "dbcsr-${dbcsr_ver}.tar.gz"
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
[ -d dbcsr-${dbcsr_ver} ] && rm -rf dbcsr-${dbcsr_ver}
|
||||
tar -xzf dbcsr-${dbcsr_ver}.tar.gz
|
||||
|
|
|
|||
|
|
@ -615,25 +615,34 @@ read_with() {
|
|||
esac
|
||||
}
|
||||
|
||||
# helper routine to check integrity of downloaded files
|
||||
# get checksum command based on OS type, inspired by part of gcc package
|
||||
# (gcc-14.3.0/contrib/download_prerequisites)
|
||||
get_checksum_cmd() {
|
||||
local __os=$(uname)
|
||||
local __chksum="sha256sum"
|
||||
case $__os in
|
||||
"Darwin" | "FreeBSD" | "DragonFly" | "AIX")
|
||||
__chksum='shasum -a 256'
|
||||
;;
|
||||
"OpenBSD")
|
||||
__chksum='sha256'
|
||||
;;
|
||||
*)
|
||||
__chksum='sha256sum'
|
||||
;;
|
||||
esac
|
||||
echo "$__chksum"
|
||||
}
|
||||
|
||||
# helper routine to check integrity of files
|
||||
# intended to be used as condition test in an if-then-else construct, because
|
||||
# no extra actions are taken for missing file or failed match in this form
|
||||
# usage: checksum sha256 filename
|
||||
checksum() {
|
||||
local __filename=$1
|
||||
local __sha256=$2
|
||||
local __shasum_command='sha256sum'
|
||||
# check if we have sha256sum command, Mac OS X does not have
|
||||
# sha256sum, but has an equivalent with shasum -a 256
|
||||
if command -v "$__shasum_command" > /dev/null 2>&1 && ! ${__shasum_command} --version 2>&1 | grep -q 'Darwin'; then
|
||||
__shasum_command='sha256sum'
|
||||
else
|
||||
__shasum_command="shasum -a 256"
|
||||
fi
|
||||
if echo "$__sha256 $__filename" | ${__shasum_command} --check; then
|
||||
echo "Checksum of $__filename Ok"
|
||||
else
|
||||
rm -v ${__filename}
|
||||
report_error "Checksum of $__filename could not be verified, abort."
|
||||
return 1
|
||||
fi
|
||||
local __sha256="$1"
|
||||
local __filename="$2"
|
||||
local __shasum_command=$(get_checksum_cmd)
|
||||
echo "$__sha256 $__filename" | ${__shasum_command} --check
|
||||
}
|
||||
|
||||
# downloader for the package tars, includes checksum
|
||||
|
|
@ -651,7 +660,13 @@ download_pkg_from_urlpath() {
|
|||
return 1
|
||||
fi
|
||||
# checksum
|
||||
checksum "${__outfile}" "${__sha256}"
|
||||
if checksum "${__sha256}" "${__outfile}"; then
|
||||
echo "Checksum of $__filename Ok"
|
||||
else
|
||||
rm -vf "${__outfile}"
|
||||
report_error "Checksum of $__filename could not be verified, abort."
|
||||
return 1
|
||||
fi
|
||||
}
|
||||
|
||||
# download from CP2K.org
|
||||
|
|
@ -660,18 +675,30 @@ download_pkg_from_cp2k_org() {
|
|||
download_pkg_from_urlpath "$1" "$2" https://www.cp2k.org/static/downloads
|
||||
}
|
||||
|
||||
# retrieve package under current directory with filename and checksum verification
|
||||
# if file exists and checksum is correct, only print a message
|
||||
# if file exists but checksum is incorrect, delete and re-download from cp2k.org
|
||||
# if file does not exist, download from cp2k.org
|
||||
retrieve_package() {
|
||||
local __sha256="$1"
|
||||
local __filename="$2"
|
||||
if ! [ -f "${__filename}" ]; then
|
||||
download_pkg_from_cp2k_org "${__sha256}" "${__filename}"
|
||||
else
|
||||
if ! checksum "${__sha256}" "${__filename}"; then
|
||||
echo "$__filename is found but checksum is wrong; delete and re-download"
|
||||
rm -vf "${__filename}"
|
||||
download_pkg_from_cp2k_org "${__sha256}" "${__filename}"
|
||||
else
|
||||
echo "$__filename is found and checksum is right"
|
||||
fi
|
||||
fi
|
||||
}
|
||||
|
||||
# verify the checksums inside the given checksum file
|
||||
verify_checksums() {
|
||||
local __checksum_file=$1
|
||||
local __shasum_command='sha256sum'
|
||||
|
||||
# check if we have sha256sum command, Mac OS X does not have
|
||||
# sha256sum, but has an equivalent with shasum -a 256
|
||||
if command -v "$__shasum_command" > /dev/null 2>&1 && ! ${__shasum_command} --version 2>&1 | grep -q 'Darwin'; then
|
||||
__shasum_command='sha256sum'
|
||||
else
|
||||
__shasum_command="shasum -a 256"
|
||||
fi
|
||||
local __shasum_command=$(get_checksum_cmd)
|
||||
|
||||
${__shasum_command} --check "${__checksum_file}" > /dev/null 2>&1
|
||||
}
|
||||
|
|
@ -680,15 +707,7 @@ verify_checksums() {
|
|||
write_checksums() {
|
||||
local __checksum_file=$1
|
||||
shift # remove output file from arguments to be able to pass them along properly quoted
|
||||
local __shasum_command='sha256sum'
|
||||
|
||||
# check if we have sha256sum command, Mac OS X does not have
|
||||
# sha256sum, but has an equivalent with shasum -a 256
|
||||
if command -v "$__shasum_command" > /dev/null 2>&1 && ! ${__shasum_command} --version 2>&1 | grep -q 'Darwin'; then
|
||||
__shasum_command='sha256sum'
|
||||
else
|
||||
__shasum_command="shasum -a 256"
|
||||
fi
|
||||
local __shasum_command=$(get_checksum_cmd)
|
||||
|
||||
${__shasum_command} "${VERSION_FILE}" "$@" > "${__checksum_file}"
|
||||
}
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue