# IT4Innovations 2020
# LK

easyblock = 'ConfigureMake'

name = 'ABINIT'
version = '9.2.1'
versionsuffix = '-internal'

homepage = 'https://www.abinit.org/'
description = """ABINIT is a package whose main program allows one to find the total energy,
 charge density and electronic structure of systems made of electrons and nuclei (molecules
 and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
 planewave or wavelet basis."""

toolchain = {'name': 'intel', 'version': '2018a'}
toolchainopts = {'usempi': True, 'pic': True}

source_urls = ['https://www.abinit.org/sites/default/files/packages/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']

# internal build dependencies
preconfigopts = "./configure && fallbacks/build-abinit-fallbacks.sh &&"

# Ensure MPI with intel wrappers.
configopts = '--with-mpi --enable-mpi-io --enable-mpi-inplace '
configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '

# BLAS/Lapack from MKL
configopts += '--with-linalg-flavor=mkl '

# FFTW from MKL
configopts += '--with-fft-flavor=dfti '

# libxc support
configopts += 'with_libxc=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/libxc/4.3.4 '

# hdf5/netcdf4.
configopts += 'with_hdf5=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/hdf5/1.10.6 '
configopts += 'with_netcdf=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/netcdf4/4.6.3 '
configopts += 'with_netcdf_fortran=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/netcdf4_fortran/4.5.2 '

# other dependencies
configopts += 'with_xmlf90=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/xmlf90/1.5.3.1 '
configopts += 'with_libpsml=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/libpsml/1.1.7 '

# abinit must be run under mpirun with Intel MPI included in intel/2020a
pretestopts = "sed -i 's@./abinit testin@mpirun -np 1 ./abinit testin@g' Makefile && "

# 'make check' is just executing some basic unit tests.
# Also running 'make tests_v1' to have some basic validation
runtest = "check && make test_v1"

sanity_check_paths = {
    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
    'dirs': ['lib/pkgconfig'],
}

moduleclass = 'chem'