mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: l/libxc/libxc-5.1.2-intel-2022a.eb
modified: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb new file: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1 new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw.eb modified: w/WIEN2k/WIEN2k-23.2-intel-2022a.eb
This commit is contained in:
Lukas Krupcik
parent
43cea70b52
commit
73860e9992
48
l/libxc/libxc-5.1.2-intel-2022a.eb
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48
l/libxc/libxc-5.1.2-intel-2022a.eb
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@ -0,0 +1,48 @@
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# IT4Innovations
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# lk 2023
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '5.1.2'
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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': 'intel', 'version': '2022a'}
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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 = ['180d52b5552921d1fac8a10869dd30708c0fb41dc202a3bbee0e36f43872718a']
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builddependencies = [
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('CMake', '3.23.1'),
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('Perl', '5.34.1'),
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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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@ -1,5 +1,5 @@
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# IT4Innovations 2023
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# JK
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# IT4Innovations
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# LK 2023
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name = 'OpenMPI'
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version = '4.1.4'
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@ -105,7 +105,4 @@ else:
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'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
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}
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moduleclass = 'mpi'
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65
o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1
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65
o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1
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@ -0,0 +1,65 @@
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name = 'OpenMPI'
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version = '4.1.4'
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homepage = 'https://www.open-mpi.org/'
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description = """The Open MPI Project is an open source MPI-3 implementation."""
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toolchain = {'name': 'NVHPC', 'version': '22.7-CUDA-11.7.0'}
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source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
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sources = [SOURCELOWER_TAR_BZ2]
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patches = [
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'OpenMPI-4.1.1_build-with-internal-cuda-header.patch',
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'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch',
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]
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checksums = [
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'92912e175fd1234368c8730c03f4996fe5942e7479bb1d10059405e7f2b3930d', # openmpi-4.1.4.tar.bz2
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# OpenMPI-4.1.1_build-with-internal-cuda-header.patch
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'63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83',
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# OpenMPI-4.1.1_opal-datatype-cuda-performance.patch
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'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e',
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]
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builddependencies = [
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('pkgconf', '1.8.0'),
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('Perl', '5.34.1'),
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('Autotools', '20220317'),
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]
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dependencies = [
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('zlib', '1.2.12'),
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('hwloc', '2.7.1'),
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('libevent', '2.1.12'),
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('UCX', '1.12.1'),
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('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
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('libfabric', '1.15.1'),
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('PMIx', '4.1.2'),
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('UCC', '1.0.0'),
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('UCC-CUDA', '1.0.0', '-CUDA-%(cudaver)s'),
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]
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# Update configure to include changes from the "internal-cuda" patch
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# by running a subset of autogen.pl sufficient to achieve this
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# without doing the full, long-running regeneration.
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preconfigopts = ' && '.join([
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'cd config',
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'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
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'cd ..',
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'autoconf',
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'autoheader',
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'aclocal',
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'automake',
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''
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])
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# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
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configopts = '--with-cuda=internal '
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configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
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# disable MPI1 compatibility for now, see what breaks...
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# configopts += '--enable-mpi1-compatibility '
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# to enable SLURM integration (site-specific)
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# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr'
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moduleclass = 'mpi'
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@ -0,0 +1,67 @@
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# IT4Innovations
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# # LK 2023
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name = 'QuantumESPRESSO'
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version = '7.1'
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versionsuffix = '-thermo_pw-GPU'
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homepage = 'https://www.quantum-espresso.org'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft).
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"""
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toolchain = {'name': 'intel', 'version': '2022a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
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source_urls = [
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'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
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]
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sources = [
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{
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'filename': 'q-e-qe-%(version)s.tar.gz',
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'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
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},
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{
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'filename': 'qe-gipaw-%(version)s.tar.gz',
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'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']
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},
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz',
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'source_urls': ['https://github.com/wannier-developers/wannier90/archive/']
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},
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{
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'filename': 'thermo_pw.1.7.1.tar.gz',
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'source_urls': ['https://github.com/dalcorso/thermo_pw/releases/download/1.7.1/'],
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'extract_cmd': 'cd %(builddir)s/qe-%(version)s && tar xzvf %s && cd thermo_pw && make join_qe',
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},
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]
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checksums = [
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'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz
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'0eee3f613d249ff14e8b891493fe68a3567188575ec7397a8fbe3a97cbf6cb69', # qe-gipaw-7.1.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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'a4fe924ac9306db4608156942af9334679b3c402c70ba82e3f024ce5677d3af0', # thermo_pw.1.7.1.tar.gz
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]
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builddependencies = [('M4', '1.4.19')]
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dependencies = [
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('HDF5', '1.12.2'),
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('ELPA', '2021.11.001'),
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('libxc', '5.2.3'),
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('CUDA', '12.0.0', '', True)
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]
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built, and gipaw
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# which depends on qe source
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buildopts = 'all gwl xspectra couple epw gipaw w90 thermo_pw'
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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@ -0,0 +1,66 @@
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# IT4Innovations
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# # LK 2023
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name = 'QuantumESPRESSO'
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version = '7.1'
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versionsuffix = '-thermo_pw'
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homepage = 'https://www.quantum-espresso.org'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft).
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"""
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toolchain = {'name': 'intel', 'version': '2022a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
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source_urls = [
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'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
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]
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sources = [
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{
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'filename': 'q-e-qe-%(version)s.tar.gz',
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'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
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},
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{
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'filename': 'qe-gipaw-%(version)s.tar.gz',
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'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']
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},
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz',
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'source_urls': ['https://github.com/wannier-developers/wannier90/archive/']
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},
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{
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'filename': 'thermo_pw.1.7.1.tar.gz',
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'source_urls': ['https://github.com/dalcorso/thermo_pw/releases/download/1.7.1/'],
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'extract_cmd': 'cd %(builddir)s/qe-%(version)s && tar xzvf %s && cd thermo_pw && make join_qe',
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},
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]
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checksums = [
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'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz
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'0eee3f613d249ff14e8b891493fe68a3567188575ec7397a8fbe3a97cbf6cb69', # qe-gipaw-7.1.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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'a4fe924ac9306db4608156942af9334679b3c402c70ba82e3f024ce5677d3af0', # thermo_pw.1.7.1.tar.gz
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]
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builddependencies = [('M4', '1.4.19')]
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dependencies = [
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('HDF5', '1.12.2'),
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('ELPA', '2021.11.001'),
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('libxc', '5.2.3'),
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]
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built, and gipaw
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# which depends on qe source
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buildopts = 'all gwl xspectra couple epw gipaw w90 thermo_pw'
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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@ -1,5 +1,5 @@
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# IT4Innovations 2023
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# JK
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# IT4Innovations
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# LK 2023
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name = 'WIEN2k'
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version = '23.2'
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@ -11,15 +11,21 @@ using density functional theory (DFT). It is based on the full-potential (linear
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WIEN2k is an all-electron scheme including relativistic effects and has many features."""
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toolchain = {'name': 'intel', 'version': '2022a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
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else:
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toolchainopts = {'usempi': True, 'pic': True}
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sources = ['%(name)s_%(version)s.tar']
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patches = [
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'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch',
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# '%(name)s-%(version)s_fix_system_stderr_redirection.patch',
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# 'WIEN2k-21.1_fix_system_stderr_redirection.patch',
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]
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checksums = [
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{'WIEN2k_23.2.tar': '8ae0dda4b6d960c37f359b3d4198dd3953058efe2eae94083e91ddd619392cce'},
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{'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch': '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84'},
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{'WIEN2k-21.1_fix_system_stderr_redirection.patch': 'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd'},
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]
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dependencies = [
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@ -54,18 +60,4 @@ fix_perl_shebang_for = [
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'bashtime2csh.pl_lapw',
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]
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tests = [
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# test case 1: NaCl
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('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
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# test case 2: TiO2
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('TiO2',
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'-b -numk 1000 -rkmax 7.5',
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'-in1ef -cc 0.00001 -fc 0.5 -i 100',
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[
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r'^:ENE.*-4018.07',
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r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
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r'^:FGL002.*15.*total forces',
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]),
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]
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moduleclass = 'chem'
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