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IMPORTANT NOTE: The following describes the compilation for the package bigdft-suite.
However exactly the same procedure can be used to compile other suites, e.g. chess-suite.
bigdft-suite is a suite of different packages mainly used to build the bigdft executable.
jhbuild.py from the gnome project is used to manage the configure scripts of each package.
bigdft-suite needs only an optimised lapack library and a fortran compiler with mpi.
The main script to use is Installer.py which is a driver for jhbuild.
Installation steps:
1) Uncompacting bigdft-suite: tar xzvf bigdft-suite.tar.gz
A bigdft-suite directory will be created, which we will from now on denote as <src-dir>
2) Create a build directory, which we will from now on denote as <build-dir>. Change to this directory
To get the help of the install script, type <src-dir>/Installer.py help
3) You can compile either using the command-line option (use "-c") or using a rc file (use "-f").
Example rc files can be taken from <src-dir>/rcfiles/ or from CWD.
By default, Installer.py is trying to find a file rcfiles/`*hostname`*.rc if it exists.
a) If you are using the -f option, type
<src-dir>/Installer.py build -f <rcfile>
b) If you are using the -c option, type
<src-dir>/Installer.py build -c FC="<fc>" CC="gc" FCFLAGS="<fcflags>" --with-ext-linalg="<blas-lapack>"
You must adapt the following according to your system:
<fc>: Your Fortran MPI compiler (e.g. mpifort)
<gc>: Your C compiler (e.g. gcc)
<fcflags>: Your Fortran compilation flags (e.g. -O2)
<blas-lapack>: The linking line to your BLAS and LAPACK libraries (e.g. -llapack -lblas)
4) The installation will create the following directories:
<build-dir>/install/lib/: Contains the libraries with which you can link
<build-dir>/install/include/: Contains the .mod files that you need to interface CheSS with another code
Additionally, Installer.py will create a buildrc file in the current build directory, which you can use for forthcoming compilations
Hint:
In some cases, you may need also to specify the LD_LIBRARY_PATH as
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:'location-of-your-build'/install/lib to specify mainly the location of libyaml.so
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