mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
2e868e151f
new file: i/IOTK/IOTK-intel-2020a.patch new file: l/libxc/libxc-2.2.3-intel-2020a.eb new file: n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb new file: y/Yambo/Yambo-4.5.2-intel-2020a.eb
54 lines
1.9 KiB
Plaintext
54 lines
1.9 KiB
Plaintext
# JH 2020
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'Yambo'
|
|
version = '4.5.2'
|
|
|
|
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': '2020a'}
|
|
toolchainopts = {'usempi': True}
|
|
|
|
source_urls = ['https://github.com/yambo-code/yambo/archive']
|
|
sources = ["%(version)s.tar.gz"]
|
|
|
|
dependencies = [
|
|
('netCDF-Fortran', '4.5.2'),
|
|
('libxc', '2.2.3'),
|
|
('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'
|