diff --git a/h/HDF5/HDF5-1.10.6-intel-2020a.eb b/h/HDF5/HDF5-1.10.6-intel-2020a.eb index 3f1e3487..08430bda 100644 --- a/h/HDF5/HDF5-1.10.6-intel-2020a.eb +++ b/h/HDF5/HDF5-1.10.6-intel-2020a.eb @@ -24,6 +24,6 @@ configopts = '--enable-fortran --enable-fortran 2003 --enable-fortran2003 --enab # AMD/intel cpu import os if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: - prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && " + prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && " moduleclass = 'data' diff --git a/n/netCDF/netCDF-4.7.4-intel-2020b.eb b/n/netCDF/netCDF-4.7.4-intel-2020b.eb new file mode 100644 index 00000000..afd0405f --- /dev/null +++ b/n/netCDF/netCDF-4.7.4-intel-2020b.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2020 + +name = 'netCDF' +version = '4.7.4' + +homepage = 'http://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} + +sources = ['v%(version)s.tar.gz'] +source_urls = [ + 'https://github.com/Unidata/netcdf-c/archive/' +] + +dependencies = [ + ('HDF5', '1.10.6', '-parallel'), + ('cURL', '7.76.0', '', True), + ('Szip', '2.1.1'), +] + +builddependencies = [ + ('CMake', '3.20.1', '', True), + ('Doxygen', '1.8.20'), +] + +# make sure both static and shared libs are built +configopts = [ + "-DBUILD_SHARED_LIBS=OFF ", + "-DBUILD_SHARED_LIBS=ON ", +] + +moduleclass = 'data' diff --git a/s/Siesta/Siesta-4.1.5-intel-2020b.eb b/s/Siesta/Siesta-4.1.5-intel-2020b.eb new file mode 100644 index 00000000..30c7b9c3 --- /dev/null +++ b/s/Siesta/Siesta-4.1.5-intel-2020b.eb @@ -0,0 +1,23 @@ +# !!! --include-easyblocks /apps/easybuild/python/easybuild/easyblocks/s/siesta.py !!! +# IT4Innovations +# LK 2021 + +#easyblock = 'siesta' +name = 'Siesta' +version = '4.1.5' + +homepage = 'http://departments.icmab.es/leem/siesta' +description = """SIESTA is both a method and its local_computer program implementation, to perform efficient electronic + structure calculations and ab initio molecular dynamics simulations of molecules and solids. This version si local_compiled + with OpenMP and MPI support.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'usempi': True, 'openmp': True} + +source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/v%(version)s/'] +sources = ['siesta-v%(version)s.tar.gz'] +checksums = ['ff307cd00a6db4701e309ce22d63166c'] + +dependencies = [('netCDF-Fortran', '4.5.3')] + +moduleclass = 'phys'