diff --git a/i/IOTK/IOTK-1.2.2-intel-2020b.eb b/i/IOTK/IOTK-1.2.2-intel-2020b.eb new file mode 100644 index 00000000..4a5c9740 --- /dev/null +++ b/i/IOTK/IOTK-1.2.2-intel-2020b.eb @@ -0,0 +1,38 @@ +# IT4Innovations +# LK + +easyblock = 'MakeCp' + +name = 'IOTK' +version = '1.2.2' + +homepage = 'https://github.com/QEF/iotk/tree/master/iotk' +description = """The input/output tool kit (IOTK) is a Fortran90 library intended to provide a +simplified access to tagged files formatted using some specific rule.""" + +source_urls = ['https://github.com/yambo-code/yambo/files/962173'] +sources = ['iotk-y1.2.2.tar.gz'] + +toolchain = {'name': 'intel', 'version': '2020b'} + +patches = ['IOTK-intel-2020a.patch'] + +with_configure = True + +buildopts = 'all' + +maxparallel = 1 + +files_to_copy = [ + (['include/*'], 'include'), + (['src/*.x'], 'bin'), + (['src/*.a'], 'lib'), + (['src/*'], 'src'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['bin', 'include', 'lib'], +} + +moduleclass = 'lib' diff --git a/n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb b/n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb new file mode 100644 index 00000000..47b3b957 --- /dev/null +++ b/n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb @@ -0,0 +1,27 @@ +# IT4Innovations 2021 +# LK + +name = 'netCDF-Fortran' +version = '4.5.3' + +homepage = 'https://www.unidata.ucar.edu/software/netcdf/' +description = """NetCDF (network Common Data Form) is a set of software libraries + and machine-independent data formats that support the creation, access, and sharing of array-oriented + scientific data.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('M4', '1.4.18'), +] + +dependencies = [('netCDF', '4.7.4')] + +# (too) parallel build fails, but single-core build is fairly quick anyway (~1min) +parallel = 1 + +moduleclass = 'data' diff --git a/y/Yambo/Yambo-5.0.0-intel-2020a.eb b/y/Yambo/Yambo-5.0.0-intel-2020a.eb new file mode 100644 index 00000000..b00b3c7b --- /dev/null +++ b/y/Yambo/Yambo-5.0.0-intel-2020a.eb @@ -0,0 +1,54 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'MakeCp' + +name = 'Yambo' +version = '5.0.0' + +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': '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'