# IT4Innovation
# LK 202m

easyblock = 'ConfigureMake'

name = 'Octopus'
version = '14.1'
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': '2023b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
else:
   toolchainopts = {'usempi': True, 'opt': True}

if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "

sources = [SOURCELOWER_TAR_GZ]
source_urls = ['https://octopus-code.org/download/%(version)s/']
checksums = ['6955f4020e69f038650a24509ff19ef35de4fd34e181539f92fa432db9b66ca7']

builddependencies = [
    ('Bison', '3.8.2'),
    ('Perl', '5.38.0'),
]

dependencies = [
    ('libxc', '6.2.2'),
    ('netCDF', '4.9.2'),
    ('netCDF-Fortran', '4.6.1'),
    ('FFTW', '3.3.10', '', ('GCC', '13.2.0')),
    ('GSL', '2.7'),
]

configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --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 '

# approx. 8/228 checks fail
#runtest = 'MPIEXEC=`which mpirun` check'

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

moduleclass = 'chem'