easyconfigs-it4i/y/Yambo/Yambo-5.1.0-intel-2021a.eb.old

# IT4Innovations 2022
# LK JK

easyblock = 'MakeCp'

name = 'Yambo'
version = '5.1.0'

homepage = 'http://www.yambo-code.org'
description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
 Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""

toolchain = {'name': 'intel', 'version': '2021a'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
else:
   toolchainopts = {'usempi': True}

local_copy_cmd_pattern = 'cp %s yambo-%(version)s/lib/archive/'

source_urls = ['https://github.com/yambo-code/yambo/archive/refs/tags/']
sources = [
    '%(version)s.tar.gz',  # Yambo
    {
        'source_urls': ['https://github.com/yambo-code/yambo-libraries/archive/'],
        'filename': '0.0.2.tar.gz',
        'extract_cmd': 'tar --strip-components=1 -xzf %s -C yambo-%(version)s/lib/yambo/',
    },
#    {
#        'source_urls': ['https://github.com/yambo-code/yambo/files/783150/'],
#        'filename': 'libxc-2.2.3.tar.gz',
#        'extract_cmd': local_copy_cmd_pattern,
#    },
    {
        'source_urls': ['https://github.com/yambo-code/yambo/files/962173/'],
        'filename': 'iotk-y1.2.2.tar.gz',
        'extract_cmd': local_copy_cmd_pattern,
    },
]

checksums = [
    'ce8d4af0f29e996f797a5823ee70b559dc8cc6ed5cc59eadb9a0abbe20ebf04f',  # 5.1.0.tar.gz
    'cac7e4bf93e16d3cdf640d034e15854455a08dad796aece3cad5c7c491a68a59',  # 0.0.2.tar.gz
#    '2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7',  # libxc-2.2.3.tar.gz
    'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543',  # iotk-y1.2.2.tar.gz
]

dependencies = [
    ('HDF5', '1.10.7'),
    ('netCDF', '4.8.0'),
    ('netCDF-Fortran', '4.5.3'),
    ('libxc', '5.1.5'),
    ('IOTK', '1.2.2'),
]

#with_configure = True

#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
#configopts += '--with-hdf5-path=$EBROOTHDF5 '
#configopts += '--with-libxc-path=$EBROOTLIBXC '
#configopts += '--enable-iotk '
#onfigopts += '--with-iotk-path=$EBROOTIOTK '
#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '

prebuildopts = './configure --build=x86_64-pc-linux-gnu  --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '

buildopts = 'all'

parallel = 1

files_to_copy = [
        (['bin/*'], 'bin'),
        (['lib/*.a'], 'lib'),
        (['include/*'], 'include'),
]

sanity_check_paths = {
    'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
    'dirs': []
}

moduleclass = 'phys'