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The Electronic Structure Library Bundle. Please note that this is a mirror of https://gitlab.com/ElectronicStructureLibrary/esl-bundle.
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README.rst

The ESL Bundle

The ESL Bundle is a collection of libraries and utilities broadly used in electronic structure calculations, put together to make their use easier by researchers and scientific software developers. It includes a building framework helping users, developers and packagers in obtaining a working installation of complex combinations of software packages without having to track the dependencies themselves.

ESL stands for Electronic Structure Library, an initiative which distributes quality software and promotes open standards for high-performance computing applications in the field of electronic structure calculations. More details can be found on the ESL Wiki.

Requirements

To work properly, the ESL Bundle requires Python 2.7 (JHBuild is not available for Python 3.X). Fortran and C compilers are also required, as most modules are written in one or both of these programming languages. Some modules also provide bindings for other languages. Depending on the modules you wish to build, some additional packages might be required. These are packages that are found in most Linux distributions and/or commonly available in HPC facilities, and therefore it was not deemed necessary to include them in the ESL Bundle.

Some modules support parallelization through MPI. A working MPI installation is necessary to build modules with MPI support.

Packages

This is a complete list of packages included in the ESL Bundle.

Package Version Language Bindings Other dependencies Website
Fdict 0.6.0 Fortran     https://github.com/zerothi/fdict
Flook 0.7.0 Fortran   Lua https://github.com/ElectronicStructureLibrary/flook
Futile 1.8.3 Fortran C   http://bigdft.org/
Libfdf 0.1.1 Fortran     https://launchpad.net/libfdf
Libpsml 1.1.7 Fortran     https://launchpad.net/libpsml
Libxc 4.2.3 C Fortran, C++   http://www.tddft.org/programs/libxc
libGridXC 0.8.4.2 Fortran     https://launchpad.net/libgridxc
libvdwxc 0.3.2 C Fortran FFTW https://libvdwxc.org/
NTPoly 2.1 Fortran     https://github.com/william-dawson/NTPoly
PSolver 1.8.3 Fortran     http://bigdft.org/
pspio 0.2.4 C Fortran GSL https://gitlab.e-cam2020.eu/esl/pspio
xmlf90 1.5.4 Fortran     https://launchpad.net/xmlf90
ELSI 2.1.0 Fortran C   http://elsi-interchange.org/
ELPA 2018.11.001       https://gitlab.mpcdf.mpg.de/elpa/elpa
LibOMM         https://gitlab.e-cam2020.eu/esl/omm
MatrixSwitch         https://gitlab.e-cam2020.eu/esl/omm
PEXSI 1.0.3 C++ Fortran   http://www.pexsi.org
SIPs         http://bitbucket.org/keceli/qetsc
SuperLU_DIST 5.3.0       http://crd-legacy.lbl.gov/~xiaoye/SuperLU
scotch 6.0.0       https://www.labri.fr/perso/pelegrin/scotch

Installation

The ESL Bundle comes with a version of JHBuild which has been tuned to fit the context of the ESL. JHBuild supports a wide variety of build systems, although it is not a build system itself. It is rather a tool designed to ease the build of collections of related source packages, that it calls "modules". It was originally written for the Gnome Project, but its use has then been extended to other situations.

Most of the operations are performed by executing the jhbuild.py script with appropriate parameters. The command line syntax is the following:

jhbuild.py [global-options] command [command-arguments]

The following global options are available:

-f, --file config
 Use an alternative configuration file instead of the default ~/.config/jhbuildrc.
-m, --moduleset moduleset
 Use a module set other than the module set listed in the configuration file. This option can be a relative path if the module set is located in the JHBuild moduleset folder, or an absolute path if located elsewhere.
--no-interact Do not prompt the user for any input. This option is useful if leaving a build unattended, in order to ensure the build is not interrupted.

In the ESL Bundle, the default module set is esl. This module set provides a meta-module called esl-bundle, which builds and installs all the packages included in the bundle. A second meta-module called esl-bundle-mpi is provided, that builds the packages with MPI support. Note that not all packages can be compiled with MPI support. In that case they will be built without it.

The jhbuild.py script does not need to be invoked from the directory where it is located.

Note

To keep the source directory clean, we highly recommended the use of a build directory.

Therefore, a typical way of installing the collection of ESL libraries is the following:

mkdir my_build_dir
cd my_build_dir
../jhbuild.py build

By default, the build command will compile all the modules from the esl-bundle meta-module and install them in the current directory. This, and a few other options, can be changed in the configuration file. Several sample configuration files are provided in the rcfiles directory. These files should be suitable to build the bundle in a variety of systems, but they can also be used as a starting point to write configuration files more suited to your needs.

The configuration files use Python syntax. Here is a list of some important options:

  • modules: dictionary of modules to build.
  • prefix: directory where the modules should be installed.
  • checkoutroot: where to unpack the module's sources.

Configuration options to be passed to the modules build systems can also be specified in the configuration file. Here is an example of how to do this:

# Set the FC variable when invoking the configure script for all modules
autogenargs="FC=gfortran"

# Run make in parallel with two threads
makeargs="-j2"

# Here the futile module requires an extra configuration option.
# Note that this will overwrite the global options set by autogenargs, so we
# have to add it here explicitly.
module_autogenargs['futile'] = "--with-ext-linalg='-lopenblas' " + autogenargs

pkg-config

The ESL Bundle provides pkg-config files for all the modules. These can be used to make the installed packages available to other applications.

To use this feature, a working installation of pkg-config is necessary. To make the installed packages available to other applications, the most important is to set the PKG_CONFIG_PATH environment variable. For a Bourne-like shell, the command is:

export PKG_CONFIG_PATH="/path/to/esl-bundle/my_build_dir/install/lib/pkgconfig:${PKG_CONFIG_PATH}"
while for a C-like shell it is::
setenv PKG_CONFIG_PATH "/path/to/esl-bundle/my_build_dir/install/lib/pkgconfig:${PKG_CONFIG_PATH}"

where you replace /path/to/esl-bundle/my_build_dir by the full path to your actual build directory.

Provided the application you wish to build is aware of pkg-config, this command will let it automatically configure all the libraries it needs to build and run.

Note

Please read the pkg-config documentation on how to use pkg-config to compile your application.

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