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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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modified: f/FFTW/FFTW-3.3.10-NVHPC-21.9.eb
new file: h/HDF5/HDF5-1.12.1-NVHPC-21.9.eb new file: l/libxc/libxc-6.0.0-NVHPC-21.9.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
This commit is contained in:
easybuild
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89170020f0
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f2af562304
@ -13,7 +13,7 @@ toolchainopts = {'pic': True}
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source_urls = [homepage]
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['6113262f6e92c5bd474f2875fa1b01054c4ad5040f6b0da7c03c98821d9ae303']
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checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
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# no quad precision, requires GCC v4.6 or higher
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# see also
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27
h/HDF5/HDF5-1.12.1-NVHPC-21.9.eb
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27
h/HDF5/HDF5-1.12.1-NVHPC-21.9.eb
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@ -0,0 +1,27 @@
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# IT4Innovations 2022
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# JK
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name = 'HDF5'
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version = '1.12.1'
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homepage = 'https://portal.hdfgroup.org/display/support'
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description = """HDF5 is a data model, library, and file format for storing and managing data.
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It supports an unlimited variety of datatypes, and is designed for flexible
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and efficient I/O and for high volume and complex data."""
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toolchain = {'name': 'NVHPC', 'version': '21.9'}
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toolchainopts = {'pic': True}
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source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
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configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-shared'
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dependencies = [
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('OpenMPI', '4.0.7', '-CUDA-11.4.1'),
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('zlib', '1.2.11', '', ('GCCcore', '10.2.0')),
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('Szip', '2.1.1', '', ('GCCcore', '10.2.0')),
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]
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moduleclass = 'data'
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48
l/libxc/libxc-6.0.0-NVHPC-21.9.eb
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48
l/libxc/libxc-6.0.0-NVHPC-21.9.eb
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# IT4Innovations 2022
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# JK
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '6.0.0'
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homepage = 'https://www.tddft.org/programs/libxc'
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description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
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The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
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toolchain = {'name': 'NVHPC', 'version': '21.9'}
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source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
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sources = [SOURCE_TAR_GZ]
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checksums = ['c2ca205a762200dfba2e6c9e8ca2061aaddc6b7cf42048859fe717a7aa07de7c']
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builddependencies = [
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('CMake', '3.20.1', '', ('GCCcore', '10.2.0')),
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('Perl', '5.32.0', '', ('GCCcore', '10.2.0')),
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]
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separate_build_dir = True
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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parallel = 1
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# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
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# this is required when RPATH linking is used
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pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info'] +
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['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include', 'lib/pkgconfig'], # share/cmake/Libxc
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}
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moduleclass = 'chem'
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@ -26,9 +26,22 @@ else:
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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source_urls = ['https://www.quantum-espresso.org/rdm-download/488/v7-1/3adf3b73b84938d19f4b7ac856795acb/']
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sources = ['qe-%(version)s-ReleasePack.tar.gz']
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checksums = ['feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a']
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source_urls = [
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'https://www.quantum-espresso.org/rdm-download/488/v7-1/3adf3b73b84938d19f4b7ac856795acb/',
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'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
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'https://github.com/wannier-developers/wannier90/archive/',
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]
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sources = [
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'qe-%(version)s-ReleasePack.tar.gz',
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'qe-gipaw-%(version)s.tar.gz',
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
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]
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checksums = [
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'feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a', # qe-7.1-ReleasePack.tar.gz
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'486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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]
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builddependencies = [
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('CMake', '3.20.1', '', ('GCCcore', '10.2.0')),
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@ -37,30 +50,19 @@ builddependencies = [
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dependencies = [
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# ('ELPA', '2021.05.001', '', ('intel', '2021a')),
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# ('libxc', '5.1.3', '', ('GCC', '10.2.0')),
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# ('HDF5', '1.10.7', '', ('iimpi', '2021a')),
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('libxc', '6.0.0'),
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('HDF5', '1.12.1'),
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('FFTW', '3.3.10'),
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('OpenMPI', '4.0.7', '-CUDA-11.4.1'),
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]
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preconfigopts = " export MPIF90=mpif90 && "
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preconfigopts += " export MPIFC=mpif90 && "
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preconfigopts += " export MPIF77=mpif90 && "
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preconfigopts += " export MPICC=mpicc && "
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preconfigopts += " export MPICXX=mpicxx && "
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configopts = 'FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ '
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configopts += '-DQE_ENABLE_CUDA=ON -DQE_ENABLE_MPI_GPU_AWARE=ON '
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configopts += '-DNVFORTRAN_CUDA_VERSION=11.4 '
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configopts += '-DNVFORTRAN_CUDA_CC=80 '
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# --with-cuda=$CUDA_HOME --with-cuda-cc=80 --with-cuda-runtime=11.4 --enable-openmp'
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prebuildopts = "sed -i 's/-D__MPI\\b/& -D__GPU_MPI /' %(builddir)s/qe-%(version)s/make.inc && "
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# only pw is available for GPU
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buildopts = 'pw'
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buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
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# parallel build tends to fail
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parallel = 1
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