mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: a/AOCC/AOCC-3.2.0-GCCcore-11.2.0.eb
new file: c/CP2K/CP2K-8.2-foss-2020b.eb new file: c/CP2K/CP2K-8.2-intel-2020b.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb new file: g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb modified: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb new file: i/intel-compilers/intel-compilers-2021.4.0.eb new file: l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb new file: l/libxc/libxc-5.1.3-GCC-10.2.0.eb modified: n/NVHPC/NVHPC-21.11.eb new file: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb new file: p/PETSc/PETSc-3.16.2-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: p/phonopy/phonopy-2.12.0-conda.eb new file: u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
This commit is contained in:
Lukas Krupcik
parent
c06be44d14
commit
a49b71afca
27
a/AOCC/AOCC-3.2.0-GCCcore-11.2.0.eb
Normal file
27
a/AOCC/AOCC-3.2.0-GCCcore-11.2.0.eb
Normal file
@ -0,0 +1,27 @@
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# IT4Innovations
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# LK 2022
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name = 'AOCC'
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version = '3.2.0'
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homepage = 'https://developer.amd.com/amd-aocc/'
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description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 12.0"
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# Clang also depends on libstdc++ during runtime, but this dependency is
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# already specified as the toolchain.
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toolchain = {'name': 'GCCcore', 'version': '11.2.0'}
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source_urls = ['http://developer.amd.com/wordpress/media/files/']
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sources = ['aocc-compiler-%(version)s.tar']
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checksums = ['8493525b3df77f48ee16f3395a68ad4c42e18233a44b4d9282b25dbb95b113ec']
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clangversion = '13.0.0'
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dependencies = [
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('binutils', '2.37'),
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('ncurses', '6.2'),
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('zlib', '1.2.11'),
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('libxml2', '2.9.10'),
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]
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moduleclass = 'compiler'
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39
c/CP2K/CP2K-8.2-foss-2020b.eb
Normal file
39
c/CP2K/CP2K-8.2-foss-2020b.eb
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@ -0,0 +1,39 @@
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# IT4Innovations
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# LK 2021
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name = 'CP2K'
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version = '8.2'
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homepage = 'https://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'foss', 'version': '2020b'}
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toolchainopts = {'pic': True, 'openmp': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['53e1de7f708e127a6b3824ad3659068f']
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dependencies = [
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('Libint', '2.6.0', '-lmax-6-cp2k'),
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('libxc', '5.1.3'),
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('libxsmm', '1.16.1'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.6.2'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.1'),
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]
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type = 'psmp'
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# regression test reports handful of failures,
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# we're assuming those are OK to ignore...
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ignore_regtest_fails = True
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moduleclass = 'chem'
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39
c/CP2K/CP2K-8.2-intel-2020b.eb
Normal file
39
c/CP2K/CP2K-8.2-intel-2020b.eb
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@ -0,0 +1,39 @@
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# IT4Innovations
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# LK 2021
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name = 'CP2K'
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version = '8.2'
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homepage = 'https://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'pic': True, 'openmp': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['53e1de7f708e127a6b3824ad3659068f']
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dependencies = [
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('Libint', '2.6.0', '-lmax-6-cp2k'),
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('libxc', '5.1.3', '', ('GCC', '10.2.0')),
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('libxsmm', '1.16.1'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.6.2'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.1'),
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]
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type = 'psmp'
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# regression test reports handful of failures,
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# we're assuming those are OK to ignore...
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ignore_regtest_fails = True
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moduleclass = 'chem'
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@ -20,9 +20,9 @@ toolchain = {'name': 'intel', 'version': '2020b'}
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#toolchainopts = {'lowopt': True, 'optarch': False} # original
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': False, 'optarch': 'march=core-avx2'}
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toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': False}
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toolchainopts = {'lowopt': True, 'optarch': False}
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local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
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72
g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb
Normal file
72
g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb
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@ -0,0 +1,72 @@
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# IT4Innovations
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# LK 2021
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name = 'GROMACS'
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version = '2021.4'
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local_plum_ver = '2.7.3'
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versionsuffix = '-PLUMED-%s' % local_plum_ver
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homepage = 'https://www.gromacs.org'
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description = """
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GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
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Newtonian equations of motion for systems with hundreds to millions of
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particles.
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This is a GPU enabled build, containing both MPI and threadMPI builds.
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It also contains the gmxapi extension for the single precision MPI build.
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"""
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
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else:
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toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
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source_urls = [
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'https://ftp.gromacs.org/pub/gromacs/',
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'ftp://ftp.gromacs.org/pub/gromacs/',
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]
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sources = [SOURCELOWER_TAR_GZ]
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patches = [
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'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
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'GROMACS-2019_increase_test_timeout_for_GPU.patch',
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'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
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'GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch',
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]
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builddependencies = [
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('CMake', '3.18.4'),
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('scikit-build', '0.11.1'),
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]
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dependencies = [
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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('networkx', '2.5'),
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('PLUMED', local_plum_ver),
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]
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exts_defaultclass = 'PythonPackage'
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exts_default_options = {
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'source_urls': [PYPI_SOURCE],
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'use_pip': True,
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'download_dep_fail': True,
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'sanity_pip_check': True,
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}
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exts_list = [
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('gmxapi', '0.2.0', {
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'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
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'checksums': ['3954bf123da12fc60bcfaeed8263f5e2d3e16e5136c2bb5c8207b20fa7406788'],
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}),
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]
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modextrapaths = {
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'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
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}
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moduleclass = 'bio'
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@ -3,7 +3,7 @@
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name = 'GROMACS'
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version = '2021.4'
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local_plum_ver = '2.7.3'
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local_plum_ver = '2.7.2'
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versionsuffix = '-PLUMED-%s' % local_plum_ver
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homepage = 'http://www.gromacs.org'
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34
g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb
Normal file
34
g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb
Normal file
@ -0,0 +1,34 @@
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# IT4Innovations 2020
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# LK
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name = 'GROMACS'
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version = '2021.4'
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local_plum_ver = '2.7.3'
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versionsuffix = '-PLUMED-%s' % local_plum_ver
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homepage = 'http://www.gromacs.org'
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description = """
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GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
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This is a GPU enabled build, containing both MPI and threadMPI binaries.
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"""
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = [
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'https://ftp.gromacs.org/pub/gromacs/',
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'ftp://ftp.gromacs.org/pub/gromacs/',
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]
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('CMake', '3.18.4'),
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]
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dependencies = [
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('PLUMED', local_plum_ver, '-Python-3.8.6'),
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]
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moduleclass = 'bio'
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37
i/intel-compilers/intel-compilers-2021.4.0.eb
Normal file
37
i/intel-compilers/intel-compilers-2021.4.0.eb
Normal file
@ -0,0 +1,37 @@
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# IT4Innovations
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# LK 2022
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name = 'intel-compilers'
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version = '2021.4.0'
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homepage = 'https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html'
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description = "Intel C, C++ & Fortran compilers (classic and oneAPI)"
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toolchain = SYSTEM
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# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
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sources = [
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{
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'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18209/'],
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'filename': 'l_dpcpp-cpp-compiler_p_%(version)s.3201_offline.sh',
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},
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{
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'source_urls': ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18210/'],
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'filename': 'l_fortran-compiler_p_%(version)s.3224_offline.sh',
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},
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]
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checksums = [
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# l_dpcpp-cpp-compiler_p_2021.4.0.3201_offline.sh
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'9206bff1c2fdeb1ca0d5f79def90dcf3e6c7d5711b9b5adecd96a2ba06503828',
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'de2fcf40e296c2e882e1ddf2c45bb8d25aecfbeff2f75fcd7494068d621eb7e0', # l_fortran-compiler_p_2021.4.0.3224_offline.sh
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]
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local_gccver = '11.2.0'
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dependencies = [
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('GCCcore', local_gccver),
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('binutils', '2.37', '', ('GCCcore', local_gccver)),
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]
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license_file = '/apps/licenses/intel/license.lic'
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moduleclass = 'compiler'
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52
l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb
Normal file
52
l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb
Normal file
@ -0,0 +1,52 @@
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# IT4Innovations
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||||
# LK 2021
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||||
|
||||
name = 'Libint'
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||||
version = '2.6.0'
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||||
local_lmax = 6
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# custom configuration, to be used as dependency for CP2K
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||||
versionsuffix = '-lmax-%s-cp2k' % local_lmax
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homepage = 'https://github.com/evaleev/libint'
|
||||
description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
|
||||
matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
|
||||
|
||||
toolchain = {'name': 'GCC', 'version': '10.2.0'}
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toolchainopts = {'pic': True, 'cstd': 'c++11'}
|
||||
|
||||
source_urls = ['https://github.com/evaleev/libint/archive']
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sources = ['v%(version)s.tar.gz']
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||||
patches = [
|
||||
'Libint-%(version)s_fix-LIBINT2-MAX-AM-default1.patch',
|
||||
'Libint-2.6.0_remove-test-eri.patch',
|
||||
]
|
||||
checksums = [
|
||||
'4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa', # v2.6.0.tar.gz
|
||||
# Libint-2.6.0_fix-LIBINT2-MAX-AM-default1.patch
|
||||
'e5445c89639d113be7726c2bc1164d2f6ea75e76abbb1c94acd55c508693d5ab',
|
||||
# Libint-2.6.0_remove-test-eri.patch
|
||||
'e47868901250078adeb35b80ab866ba8063ad9756881d1b557cb925334df653b',
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('Autotools', '20200321'),
|
||||
('GMP', '6.2.0'),
|
||||
('Boost', '1.74.0'),
|
||||
('Eigen', '3.3.8'),
|
||||
('Python', '3.8.6'),
|
||||
]
|
||||
|
||||
# configure options as required by CP2K,
|
||||
# see Jenkinsfile in https://github.com/cp2k/libint-cp2k
|
||||
local_eri_max_am = '%s,%s' % (local_lmax, local_lmax - 1)
|
||||
local_eri23_max_am = '%s,%s' % (local_lmax + 2, local_lmax + 1)
|
||||
|
||||
libint_compiler_configopts = '--enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=%s ' % local_lmax
|
||||
libint_compiler_configopts += '--with-eri-max-am=%s ' % local_eri_max_am
|
||||
libint_compiler_configopts += '--with-eri2-max-am=%s ' % local_eri23_max_am
|
||||
libint_compiler_configopts += '--with-eri3-max-am=%s ' % local_eri23_max_am
|
||||
libint_compiler_configopts += '--enable-generic-code --disable-unrolling'
|
||||
|
||||
with_fortran = True
|
||||
|
||||
moduleclass = 'chem'
|
||||
45
l/libxc/libxc-5.1.3-GCC-10.2.0.eb
Normal file
45
l/libxc/libxc-5.1.3-GCC-10.2.0.eb
Normal file
@ -0,0 +1,45 @@
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'libxc'
|
||||
version = '5.1.3'
|
||||
|
||||
homepage = 'https://www.tddft.org/programs/libxc'
|
||||
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
|
||||
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
|
||||
|
||||
toolchain = {'name': 'GCC', 'version': '10.2.0'}
|
||||
|
||||
source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
checksums = ['0350defdd6c1b165e4cf19995f590eee6e0b9db95a6b221d28cecec40f4e85cd']
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.18.4'),
|
||||
('Perl', '5.32.0'),
|
||||
]
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
|
||||
|
||||
# perform iterative build to get both static and shared libraries
|
||||
configopts = [
|
||||
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
|
||||
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
|
||||
]
|
||||
|
||||
parallel = 1
|
||||
|
||||
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
|
||||
# this is required when RPATH linking is used
|
||||
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
|
||||
|
||||
runtest = 'test'
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/xc-info'] +
|
||||
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
|
||||
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
@ -15,13 +15,13 @@ source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/']
|
||||
local_tarball_tmpl = 'nvhpc_2021_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz'
|
||||
sources = [local_tarball_tmpl % '%(arch)s']
|
||||
|
||||
#local_gccver = '10.2.0'
|
||||
#dependencies = [
|
||||
# ('GCCcore', local_gccver),
|
||||
# ('binutils', '2.35', '', ('GCCcore', local_gccver)),
|
||||
local_gccver = '10.2.0'
|
||||
dependencies = [
|
||||
('GCCcore', local_gccver),
|
||||
('binutils', '2.35', '', ('GCCcore', local_gccver)),
|
||||
# This is necessary to avoid cases where just libnuma.so.1 is present in the system and -lnuma fails
|
||||
# ('numactl', '2.0.13', '', ('GCCcore', local_gccver))
|
||||
#]
|
||||
('numactl', '2.0.13', '', ('GCCcore', local_gccver))
|
||||
]
|
||||
|
||||
# specify default CUDA version that should be used by NVHPC
|
||||
# should match one of the CUDA versions that are included with this NVHPC version
|
||||
|
||||
61
o/Octopus/Octopus-11.3-intel-2020b-mpi.eb
Normal file
61
o/Octopus/Octopus-11.3-intel-2020b-mpi.eb
Normal file
@ -0,0 +1,61 @@
|
||||
# IT4Innovations 2021
|
||||
# JK
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'Octopus'
|
||||
version = '11.3'
|
||||
versionsuffix = '-mpi'
|
||||
|
||||
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
|
||||
description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
|
||||
on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
|
||||
within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
|
||||
in time. Nuclei are described classically as point particles.
|
||||
Electron-nucleus interaction is described within the pseudopotential approximation."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020b'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'opt': True}
|
||||
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
|
||||
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
source_urls = ['http://octopus-code.org/down.php?file=%(version)s/']
|
||||
|
||||
builddependencies = [
|
||||
('Bison', '3.7.1'),
|
||||
('Perl', '5.32.0'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('libxc', '4.3.4'),
|
||||
('netCDF', '4.7.4'),
|
||||
('netCDF-Fortran', '4.5.3'),
|
||||
('FFTW', '3.3.8'),
|
||||
# ('PFFT', '1.0.8-alpha'),
|
||||
# ('ETSF_IO', '1.0.4'),
|
||||
('GSL', '2.6'),
|
||||
]
|
||||
|
||||
configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
|
||||
configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
|
||||
configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
|
||||
configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
|
||||
configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
|
||||
configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
|
||||
#configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
|
||||
#configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '
|
||||
|
||||
#runtest = 'MPIEXEC=`which mpirun` check'
|
||||
|
||||
#sanity_check_paths = {
|
||||
# 'files': ["bin/octopus_mpi"],
|
||||
# 'dirs': []
|
||||
#}
|
||||
|
||||
moduleclass = 'chem'
|
||||
43
o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb
Normal file
43
o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb
Normal file
@ -0,0 +1,43 @@
|
||||
# IT4Innovations 2021
|
||||
# LK
|
||||
|
||||
name = 'OpenMPI'
|
||||
version = '4.0.6'
|
||||
versionsuffix = '-CUDA-11.4.1-v2'
|
||||
|
||||
homepage = 'https://www.open-mpi.org/'
|
||||
description = """The Open MPI Project is an open source MPI-3 implementation."""
|
||||
|
||||
toolchain = {'name': 'NVHPC', 'version': '21.11'}
|
||||
|
||||
source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('UCX', '1.11.2', '-GCC-10.2.0-CUDA-11.4.1', True),
|
||||
('CUDAcore', '11.4.1', '', True),
|
||||
]
|
||||
|
||||
preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
|
||||
|
||||
configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
|
||||
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
|
||||
configopts += '--enable-mpirun-prefix-by-default '
|
||||
configopts += '--with-tm=/opt/pbs ' # Enable PBS
|
||||
configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
|
||||
configopts += '--with-ucx=$EBROOTUCX '
|
||||
configopts += '--with-cuda=$EBROOTCUDACORE '
|
||||
|
||||
moduleclass = 'mpi'
|
||||
|
||||
#setenv("OMPI_MCA_btl_openib_if_include", "mlx5_0")
|
||||
#setenv("export OMPI_MCA_btl_openib_allow_ib", "1")
|
||||
#setenv("OMPI_MCA_pml", "^ucx")
|
||||
#setenv("OMPI_MCA_orte_base_help_aggregate", "0")
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
|
||||
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
|
||||
'OMPI_MCA_btl_openib_allow_ib': '1',
|
||||
'OMPI_MCA_orte_base_help_aggregate': '0',
|
||||
'OMPI_MCA_pml': '^ucx',
|
||||
}
|
||||
43
o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb
Normal file
43
o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb
Normal file
@ -0,0 +1,43 @@
|
||||
# IT4Innovations 2021
|
||||
# LK
|
||||
|
||||
name = 'OpenMPI'
|
||||
version = '4.0.6'
|
||||
versionsuffix = '-CUDA-11.4.1'
|
||||
|
||||
homepage = 'https://www.open-mpi.org/'
|
||||
description = """The Open MPI Project is an open source MPI-3 implementation."""
|
||||
|
||||
toolchain = {'name': 'NVHPC', 'version': '21.11'}
|
||||
|
||||
source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('UCX', '1.11.2', versionsuffix),
|
||||
('CUDAcore', '11.4.1', '', True),
|
||||
]
|
||||
|
||||
preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
|
||||
|
||||
configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
|
||||
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
|
||||
configopts += '--enable-mpirun-prefix-by-default '
|
||||
configopts += '--with-tm=/opt/pbs ' # Enable PBS
|
||||
configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
|
||||
configopts += '--with-ucx=$EBROOTUCX '
|
||||
configopts += '--with-cuda=$EBROOTCUDACORE '
|
||||
|
||||
moduleclass = 'mpi'
|
||||
|
||||
#setenv("OMPI_MCA_btl_openib_if_include", "mlx5_0")
|
||||
#setenv("export OMPI_MCA_btl_openib_allow_ib", "1")
|
||||
#setenv("OMPI_MCA_pml", "^ucx")
|
||||
#setenv("OMPI_MCA_orte_base_help_aggregate", "0")
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
|
||||
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
|
||||
'OMPI_MCA_btl_openib_allow_ib': '1',
|
||||
'OMPI_MCA_orte_base_help_aggregate': '0',
|
||||
'OMPI_MCA_pml': '^ucx',
|
||||
}
|
||||
55
p/PETSc/PETSc-3.16.2-intel-2020b.eb
Normal file
55
p/PETSc/PETSc-3.16.2-intel-2020b.eb
Normal file
@ -0,0 +1,55 @@
|
||||
# IT4Innovations
|
||||
# LK
|
||||
|
||||
name = 'PETSc'
|
||||
version = '3.16.2'
|
||||
|
||||
homepage = 'https://www.mcs.anl.gov/petsc'
|
||||
description = """PETSc, pronounced PET-see (the S is silent), is a suite of data structures and routines for the
|
||||
scalable (parallel) solution of scientific applications modeled by partial differential equations."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020b'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
|
||||
else:
|
||||
toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
|
||||
|
||||
source_urls = [
|
||||
'https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
|
||||
'ftp://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
|
||||
]
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
patches = [
|
||||
'PETSc_ranlib-fix.patch',
|
||||
]
|
||||
checksums = [
|
||||
'6151e438463c63ac0a2f9a7aae75e100', # petsc-3.16.2.tar.gz
|
||||
'64cf9d5008d5e92117e65bdec5316d991b6a6b8c8ecf7ea46eb790a498266297', # PETSc_ranlib-fix.patch
|
||||
]
|
||||
|
||||
builddependencies = [('CMake', '3.18.4')]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('SciPy-bundle', '2020.11'),
|
||||
('Boost', '1.74.0'),
|
||||
# ('METIS', '5.1.0'),
|
||||
# ('SCOTCH', '6.1.0'),
|
||||
# ('MUMPS', '5.3.5', '-metis'),
|
||||
# ('SuiteSparse', '5.8.1', '-METIS-5.1.0'),
|
||||
# ('Hypre', '2.20.0'),
|
||||
]
|
||||
|
||||
# enabling --with-mpi4py seems to be totally broken, leads to make errors like:
|
||||
# No rule to make target 'mpi4py-build'
|
||||
configopts = '--LIBS="$LIBS -lrt" --with-mpi4py=0 --with-fortran=1 --download-scalapack '
|
||||
configopts += '--download-parmetis --download-metis --download-mumps=yes --download-hypre'
|
||||
|
||||
shared_libs = 1
|
||||
|
||||
# only required when building PETSc in a SLURM job environment
|
||||
# configopts += '--with-batch=1 --known-mpi-shared-libraries=1 --known-64-bit-blas-indices=0 '
|
||||
# prebuildopts = "srun ./conftest-arch-linux2-c-opt && ./reconfigure-arch-linux2-c-opt.py && "
|
||||
|
||||
moduleclass = 'numlib'
|
||||
59
p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb
Normal file
59
p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb
Normal file
@ -0,0 +1,59 @@
|
||||
# IT4Innovations
|
||||
# LK 2021
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'PLUMED'
|
||||
version = '2.7.3'
|
||||
|
||||
homepage = 'https://www.plumed.org'
|
||||
description = """PLUMED is an open source library for free energy calculations in molecular systems which
|
||||
works together with some of the most popular molecular dynamics engines. Free energy calculations can be
|
||||
performed as a function of many order parameters with a particular focus on biological problems, using
|
||||
state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
|
||||
The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'fosscuda', 'version': '2020b'}
|
||||
toolchainopts = {'usempi': 'True'}
|
||||
|
||||
source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
|
||||
sources = [SOURCE_TGZ]
|
||||
checksums = ['02899545d9d83a1391b80a202f243fde']
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11'),
|
||||
('GSL', '2.6'),
|
||||
('Python', '3.8.6'),
|
||||
('SciPy-bundle', '2020.11'),
|
||||
('Boost', '1.74.0'),
|
||||
]
|
||||
|
||||
preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
|
||||
configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
|
||||
configopts += '--enable-boost_graph --enable-boost_serialization '
|
||||
configopts += '--enable-asmjit '
|
||||
prebuildopts = 'source sourceme.sh && '
|
||||
|
||||
# make sure that ld.gold linker is used
|
||||
# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
|
||||
# (problem with intel build but maintain consistency between easyconfigs)
|
||||
buildopts = 'LD_RO="ld.gold -r -o"'
|
||||
|
||||
# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
|
||||
preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
sanity_check_commands = ["python -c 'import plumed'"]
|
||||
|
||||
modextrapaths = {
|
||||
'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
|
||||
'PLUMED_ROOT': 'lib/plumed',
|
||||
'PYTHONPATH': 'lib/plumed/python',
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
26
p/phonopy/phonopy-2.12.0-conda.eb
Normal file
26
p/phonopy/phonopy-2.12.0-conda.eb
Normal file
@ -0,0 +1,26 @@
|
||||
# IT4Innovations 2021
|
||||
|
||||
easyblock = "Conda"
|
||||
|
||||
name = 'phonopy'
|
||||
version = '2.12.0'
|
||||
versionsuffix = '-conda'
|
||||
|
||||
homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
|
||||
description = """This software calculates phonon-phonon interaction related properties"""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
dependencies = [
|
||||
('Anaconda3', '2021.05'),
|
||||
]
|
||||
|
||||
requirements = "%(namelower)s numpy scipy h5py pyyaml matplotlib-base spglib"
|
||||
channels = ['conda-forge']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/phonopy'],
|
||||
'dirs': ['bin', 'lib']
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
57
u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb
Normal file
57
u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb
Normal file
@ -0,0 +1,57 @@
|
||||
# IT4Innovations
|
||||
# LK 2022
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'UCX'
|
||||
version = '1.11.2'
|
||||
|
||||
homepage = 'https://www.openucx.org/'
|
||||
description = """Unified Communication X
|
||||
An open-source production grade communication framework for data centric
|
||||
and high-performance applications
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '11.2.0'}
|
||||
toolchainopts = {'pic': True}
|
||||
|
||||
source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
|
||||
sources = ['%(namelower)s-%(version)s.tar.gz']
|
||||
patches = [
|
||||
'UCX-1.10.0-dynamic_modules.patch',
|
||||
'UCX-1.11.2-missing_header.patch',
|
||||
]
|
||||
checksums = [
|
||||
'deebf86a5344fc2bd9e55449f88c650c4514928592807c9bc6fe4190e516c6df', # ucx-1.11.2.tar.gz
|
||||
'3098c91f2aadc5f148466a2e8756769ad5e99f9515d8cfb6ad8a5712e7433408', # UCX-1.10.0-dynamic_modules.patch
|
||||
'fa9052a33da5c8e94bc7df0e5fe6ce3baf613310842ae1ab9ed4ef2d49666c01', # UCX-1.11.2-missing_header.patch
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('binutils', '2.37'),
|
||||
('Autotools', '20210726'),
|
||||
('pkg-config', '0.29.2'),
|
||||
]
|
||||
|
||||
osdependencies = [OS_PKG_IBVERBS_DEV]
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11'),
|
||||
('numactl', '2.0.14'),
|
||||
]
|
||||
|
||||
configure_cmd = "contrib/configure-release"
|
||||
|
||||
configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs '
|
||||
configopts += '--without-java --disable-doxygen-doc '
|
||||
|
||||
buildopts = 'V=1'
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
|
||||
'dirs': ['include', 'lib', 'share']
|
||||
}
|
||||
|
||||
sanity_check_commands = ["ucx_info -d"]
|
||||
|
||||
moduleclass = 'lib'
|
||||
50
u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb
Normal file
50
u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb
Normal file
@ -0,0 +1,50 @@
|
||||
# IT4Innovations 2021
|
||||
# LK
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'UCX'
|
||||
version = '1.11.2'
|
||||
versionsuffix= '-CUDA-11.4.1'
|
||||
|
||||
homepage = 'http://www.openucx.org/'
|
||||
description = """Unified Communication X
|
||||
An open-source production grade communication framework for data centric
|
||||
and high-performance applications
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'NVHPC', 'version': '21.11'}
|
||||
toolchainopts = {'pic': True}
|
||||
|
||||
source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
|
||||
sources = ['%(namelower)s-%(version)s.tar.gz']
|
||||
#patches = ['%(name)s-%(version)s.patch']
|
||||
|
||||
builddependencies = [
|
||||
('binutils', '2.35'),
|
||||
('Autotools', '20200321'),
|
||||
('pkg-config', '0.29.2'),
|
||||
]
|
||||
|
||||
osdependencies = [OS_PKG_IBVERBS_DEV]
|
||||
|
||||
dependencies = [
|
||||
('numactl', '2.0.13'),
|
||||
('CUDAcore', '11.4.1', '', True),
|
||||
]
|
||||
|
||||
configure_cmd = "contrib/configure-release"
|
||||
|
||||
configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
|
||||
configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE '
|
||||
|
||||
buildopts = 'V=1'
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
|
||||
'dirs': ['include', 'lib', 'share']
|
||||
}
|
||||
|
||||
#sanity_check_commands = ["ucx_info -d"]
|
||||
|
||||
moduleclass = 'lib'
|
||||
71
v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
Normal file
71
v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
Normal file
@ -0,0 +1,71 @@
|
||||
# IT4Innovations 2020
|
||||
# LK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '5.4.4'
|
||||
versionsuffix = '-mkl=sequential'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
|
||||
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
|
||||
from first principles.
|
||||
|
||||
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
|
||||
|
||||
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
|
||||
# how to get access to the code
|
||||
sources = ['%(namelower)s.%(version)s.tar.gz']
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11', '', True),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
|
||||
|
||||
# AMD/intel cpu
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
|
||||
|
||||
# path to libfftw3xf_intel.a is hardcoded in makefile.include
|
||||
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
|
||||
|
||||
# remove mkl flag to prevent mixing dynamic libs with the static libs in
|
||||
# LIBBLACS/SCALAPACK
|
||||
prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
|
||||
|
||||
# OFLAG = -O2 -xAVX
|
||||
prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O2 -ip -march=core-avx2|" makefile.include && '
|
||||
|
||||
# objects add MKLROOT
|
||||
prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
|
||||
|
||||
prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
#prebuildopts += 'exit 1'
|
||||
|
||||
buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
|
||||
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
modluafooter = 'add_property("state","license")'
|
||||
|
||||
moduleclass = 'phys'
|
||||
Loading…
x
Reference in New Issue
Block a user