README

# FLAME: a library for atomistic modeling environments

INSTALLATION:
FLAME requires autoconf and automake to be installed.

It is recommended to install FLAME in a directory different from
the source.

Steps to install FLAME:

1) You first need to install futile which is
a set of utilities from the BigDFT project.
Preferably, use the tar file given inside the
FLAME to avoid inconsistency of versions.
You do NOT need different installation of futile
for multiple installations of FLAME.
Untar the futile inside the FLAME, then
in order to build futile, make a directory somewhere
and from there run the following

path_to_futile_source/Installer.py build futile -c "FCFLAGS=-O2" \
"--with-ext-linalg=-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 \
-lmkl_rt -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -liomp5 -lm" \
"CC=mpicc" "CXX=mpicxx" "FC=mpif90" "F77=mpif90" "FCLIBS= "

Of course, the setting is given for a particular version and
installation of MKL, you may need to modify it.

After installation, you may need to find out how to link with
the build futile, however, in the subsequent steps you see an
example. In case, you want to know how to link you can run:

path_to_futile_source/Installer.py link futile

2) in FLAME source directory run:
autoreconf -fi

3) make a directory to build flame and then
replace $FUTILE by the full path of futile built
directory or define it as an environment variable:
export FUTILE=path_to_built_futile_directory
IMPORTANT: exporting FUTILE variable is required, not optional.
then,
path_to_flame_source/configure FC=mpif90 F77=mpif90 CXX=mpicc CC=mpicc \
FCFLAGS="-I$FUTILE/install/include -shared-intel -mcmodel=large  -mkl=sequential" \
CFLAGS=-mcmodel=large "LIBS=-L$FUTILE/install/lib \
-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -lfutile-1 -lmkl_rt \
-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -liomp5 -lm -lyaml -ldl -lrt -cxxlib"

if you want to link with SPGLIB then add
--with-spglib SPGLIB_ROOT=path_to_spglib

if you want to link with BigDFT PSolver then add
--with-bps BDIR=path_to_bigdft_root

if you want to link with LAMMPS then add
--with-lammps LAMMPS_ROOT=path_to_lammps_root

4) make

You should be ready to use FLAME, the executable is at
src/flame