cp2k/tools/toolchain

The CP2K Toolchain

Options

To use the CP2K toolchain installer, you may want to first follow the instructions given in installer help message:

> ./install_cp2k_toolchain.sh --help

Basic usage

If you are new to CP2K, and want a basic CP2K binary, then just calling

> ./install_cp2k_toolchain.sh

may be enough. This will use your system GCC and MPI library (if existing), and build libint, libxc, FFTW and OpenBLAS (MKL will be used instead if MKLROOT env variable is found) from scratch, and then provide instructions on how to compile CP2K using the tools provided by toolchain.

Complete toolchain build

For a complete toolchain build, with everything installed from scratch, use:

> ./install_cp2k_toolchain.sh --install-all

Package settings

One can then change settings for some packages, by setting --with-PKG options after the --install-all option. e.g.:

> ./install_CP2K_toolchain.sh --install-all --with-mkl=system

will set the script to look for a system MKL library to link, while compile other packages from scratch.

MPI implementation choice

If you do not have an MPI installation, by default the --install-all option will install MPICH for you. You can change this default behavior by setting --mpi-mode after the --install-all option.

Trouble Shooting

Below are solutions to some of the common problems you may encounter when running this script.

The script terminated with an error message

Look at the error message. If it does not indicate the reason for failure then it is likely that some error occurred during compilation of the package. You can look at the compiler log in the file make.log in the source directory of the package in ./build.

One of the causes on some systems may be the fact that too many parallel make processes were initiated. By default the script tries to use all of the processors on you node. You can override this behavior using -j N option, where N specifies the number of processors to use.

The script failed at a tarball downloading stage

Simply try run again. The toolchain scripts will delete the broken tarball and re-download.

I've used --with-XYZ=system but the XYZ library cannot be found

The installation script in "system" mode will try to find a library in the following system PATHS: LD_LIBRARY_PATH, LD_RUN_PATH, LIBRARY_PATH, /usr/local/lib64, /usr/local/lib, /usr/lib, /usr/lib64, and if using Ubuntu, /usr/lib/x86_64-linux-gnu or /usr/lib/aarch-linux-gnu.

For MKL libraries, the installation script will try to look for MKLROOT environment variable.

If you are using environment modules, you can use:

> module show XYZ

to see exactly what happens when the module XYZ is loaded into your system. Sometimes a module will define its own PATHS and environment variables that is not in the default installation script search path. And as a result the given library will likely not be found.

The simplest solution is perhaps to find where the root installation directory of the library or package is, and then use --with-XYZ=/some/location/to/XYZ to tell the script exactly where to look for the library.

Licenses

The toolchain only downloads and installs packages that are compatible with the GPL. The following table list the licenses of all those packages. While the toolchain does support linking proprietary software packages, like e.g. MKL, these have to be installed separately by the user.

Package	License	GPL Compatible
ace	GPL	Yes
cmake	BSD 3-Clause	Yes
cosma	BSD 3-Clause	Yes
deepmd	LGPL	Yes
elpa	LGPL	Yes
fftw	GPL	Yes
gcc	GPL	Yes
gauxc	BSD 3-Clause	Yes, with libtorch and Skala-1.1 model for Skala support
gsl	GPL	Yes
hdf5	BSD 3-Clause	Yes
libint	GPL	Yes
libvori	LGPL-3	Yes
libvdwxc	GPL	Yes
libxc	MPL	Yes
libxsmm	BSD 3-Clause	Yes
mpich	MPICH	Yes
openblas	BSD 3-Clause	Yes
openmpi	BSD 3-Clause	Yes
plumed	LGPL	Yes
scalapack	BSD 3-Clause	Yes
sirius	BSD 2-Clause	Yes
spfft	BSD 3-Clause	Yes
spglib	BSD 3-Clause	Yes
valgrind	GPL	Yes

For Developers

Structure of the toolchain scripts

• install_cp2k_toolchain.sh is the main script that will call all other scripts. It contains default flag settings, user input parser, calls to each package installation scripts and the generator of the CP2K arch files.

• script/install_*.sh are the installation scripts for individual packages. They are relatively independent, in the sense that by running script/install_PKG.sh it should install the package on its own. However, in practice due to dependencies to other libraries, sometimes for a package to be installed this way, it will depend on other libraries being already installed and the correct environment variables set. At the end of each script, it should write to two files: build/setup_PKG and install/setup.

  • The build/setup_PKG file contains all the instructions to set the variables used by the install_cp2k_toolchain.sh and other script/install_PKG.sh scripts in order for them to correctly compile the toolchain and set the correct library flags for the arch files.
  • The install/setup file contains all the instructions for setting up the correct environment before the user can compile and/or run CP2K.

• script/toolkit.sh contains all the macros that may be used by all of the scripts, and provides functionalities such as prepending a path, checking if a library exists etc.

• script/common_var.sh contains all of the common variables used by each installation scripts. All of the variables in the file should have a default value, but allow the environment to set the values, using: VAR=${VAR:-default_value}.

enable-FEATURE options

The enable-FEATURE options control whether a FEATURE is enabled or disabled. Possible values are:

• yes (equivalent to using the option-keyword alone)
• no

with_PKG and PKG_MODE variables

The with_PKG options controls how a package is going to be installed:

• either compiled and installed from source downloaded (install, or the option-keyword alone),
• or linked to locations provided by system search paths (system),
• or linked to locations provided by the user (<path>, path to some directory),
• or that the installer won't be used (no).

For most packages the with_pkg variables will act like a switch for turning on or off the support for this package. However, for packages serving the same purpose, with the installer needing only one, an extra variable PKG_MODE (e.g. MPI_MODE) are used as a selector. In this case, while with_PKG controls the installation method, the PKG_MODE variable picks which package to actually use. This provides more flexibility.

To ensure portability

• one should always pass compiler flags through the allowed_gcc_flags and allowed_gfortran_flags filters in scripts/toolkit.sh to omit any flags that are not supported by the gcc version used (or installed by this script).

• For any intrinsic fortran modules that may be used, it is best to check with check_gfortran_module macro defined in script/tool_kit.sh. Depending on the gcc version, some intrinsic modules may not exist.

• Try to avoid as much hard coding as possible: e.g. instead of setting:

./configure --prefix=some_dir CC=mpicc FC=mpif90

use the common variables:

./configure --prefix=some_dir CC=${MPICC} FC=${MPIFC}

To keep maintainability it is recommended that we follow these practices

• Reuse as much functionality from the macros defined in the script/toolkit.sh as possible

• When the existing macros in script/toolkit.sh do not provide the functionalities you want, it is better to write the new functionality as a macro in script/toolkit.sh, and then use the macro (repeatedly if required) in the actual installation script. This keeps the installation scripts uncluttered and more readable.

• All packages should install into their own directories, and with a lock file created in their respective directory to indicate installation has been successful. This allows the script to skip over the compilation stages of already installed packages if the user terminated the toolchain script at the middle of a run and then restarted the script.