easyblock = 'ConfigureMake'

name = 'Octopus'
version = '7.1'
versionsuffix = '-mpi'

homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
in time. Nuclei are described classically as point particles.
Electron-nucleus interaction is described within the pseudopotential approximation."""

toolchain = {'name': 'intel', 'version': '2017a'}
toolchainopts = {'usempi': True, 'opt': True}

sources = [SOURCELOWER_TAR_GZ]
source_urls = [
    'http://www.tddft.org/programs/octopus/down.php?file=%(version)s/']

builddependencies = [
    ('Bison', '3.0.4', '', True),
    ('Perl', '5.26.1'),
]

dependencies = [
    ('libxc', '3.0.0'),
    ('netCDF', '4.4.1.1'),
    ('netCDF-Fortran', '4.4.4'),
    ('FFTW', '3.3.6'),
    ('PFFT', '1.0.8-alpha'),
    ('ETSF_IO', '1.0.4'),
    ('GSL', '2.3'),
]

configopts = 'FC="mpiifort" FCFLAGS="-O2-xHost"--disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '

runtest = 'MPIEXEC=`which mpirun` check'

sanity_check_paths = {
    'files': ["bin/octopus_mpi"],
    'dirs': []
}

moduleclass = 'chem'