1.4. Controlling dynamic/static linking against LibXC, LibInt2 and BLAS

1.4.1. Introduction

The script setup.py also compiles C++ code into Python extensions. Some of these extension are linked against LibXC, LibInt2, BLAS library or a combination of these. The setup.py script attempts to detect all of the compiler and linker settings for these libraries automatically.

For each library, following attempts are made (in the given order) to detect the compiler and linker flags. If the attempt succeeds, i.e. gives a set of satisfactory flags, further steps are not considered for that library.

  1. Read setup.cfg in the root of the source tree for compilation and link options for that library, as documented in setup.cfg and environment variables. Read in environment variables for compilation and link options for that library.
  2. Statically link libraries in the depends directory (for LibXC and LibInt2).
  3. Use program pkg-config to get all of the compiler and linker flags for each library. See http://www.freedesktop.org/wiki/Software/pkg-config/ for more details.
  4. Read setup.*.cfg file in the directory data/setup_cfgs that corresponds to your operating system and CPU architecture for compilation and link options for that library.
  5. Dynamically link libraries using default library names: xc, int2 and atlas, for LibXC, LibInt2 and BLAS, respectively.

However, if these steps do not result in decent compiler/linker options for some library or the dependencies are not installed, then the compilation will fail and you will get a compiler error message.

The following sections explain how you can override the default guesses of the setup.py script.

1.4.2. setup.cfg and environment variables

For each library, a section can be added to the file setup.cfg to configure the compiler and linker options. By default, no such file is present in the root of the source tree, so you have to create a new one. Several examples can be found in data/setup_cfgs. For example, this file would compile and link the extensions on a 64 bit version of Fedora 21:


This is a setup.cfg file for a compilation with the Intel MKL libraries on Fedora:



In each section you can define the following variables: include_dirs, library_dirs, libraries, extra_objects, extra_compile_args and extra_link_args. They correspond to the optional arguments of the Extension class of the Distutils package, as described here: https://docs.python.org/2/distutils/setupscript.html#describing-extension-modules The purpose of each keyword is summarized below:

A list of non-standard directories containing C/C++ header files
A list of non-standard directories with shared objects (dynamic link libraries). When any of the *_LIBRARY_DIRS variables or the -L option of setup.py build_ext are used, keep in mind that at runtime, the dynamic link loader must be informed of these directories. For example, on Linux, the variable LD_LIBRARY_PATH must be set accordingly.
A list of shared objects to link with.
Extra object files for static linking.
Extra arguments given to the compiler when compiling source code.
Extra arguments given to the compiler when linking object files.

Multiple paths or names for one keyword are separated by a colon (:).

Instead of setting the library configuration in the file setup.cfg, you may also set the following environment variables:


1.4.3. Other ways of controlling compilation and linker flags

Instead of the library-specific variables above, there are also general methods to configure the compiler and linker.

You may specify a colon-separated list of non-standard directories with include files in the CPATH environment variable. For example:

export CPATH=/usr/include/libint2

In addition, general compiler and linker flags may be set in the build_ext stage of the installation process. To do so, the installation must be done in two steps:

./setup.py build_ext EXTRA OPTIONS HERE
./setup.py install --user

Run ./setup.py build_ext --help for a complete list of options. These options apply to all extensions, so avoid them for static linking.