mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: c/CP2K/CP2K-2022.1-foss-2022a.eb
new file: c/ctffind/ctffind-4.1.14-foss-2021a.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb modified: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb modified: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb new file: h/HDF5/HDF5-1.12.2-gompi-2022a.eb new file: h/HDF5/HDF5-1.12.2-iimpi-2022a.eb new file: l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb new file: p/PLUMED/PLUMED-2.8.0-foss-2022a.eb new file: q/QD/QD-2.3.17-NVHPC-22.2.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb new file: r/RELION/RELION-4.0-beta-foss-2021a.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb new file: x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb deleted: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
This commit is contained in:
Jakub Kropacek
easybuild
parent
5186a460ef
commit
1149e65a51
44
c/CP2K/CP2K-2022.1-foss-2022a.eb
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44
c/CP2K/CP2K-2022.1-foss-2022a.eb
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@ -0,0 +1,44 @@
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# IT4Innovations 2022
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# JK
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#16007
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##
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# Author: Robert Mijakovic <robert.mijakovic@lxp.lu>
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##
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name = 'CP2K'
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version = '2022.1'
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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': '2022a'}
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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/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
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# https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
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dependencies = [
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('Libint', '2.7.2', '-lmax-6-cp2k'),
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('libxc', '5.2.3'),
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('libxsmm', '1.17'),
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('FFTW', '3.3.10'),
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('PLUMED', '2.8.0'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.8.2'),
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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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48
c/ctffind/ctffind-4.1.14-foss-2021a.eb
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48
c/ctffind/ctffind-4.1.14-foss-2021a.eb
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@ -0,0 +1,48 @@
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
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# Author: Pablo Escobar Lopez
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# sciCORE - University of Basel
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# SIB Swiss Institute of Bioinformatics
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#
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# Author: Ake Sandgren, HPC2N, Umea University
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easyblock = 'ConfigureMake'
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name = 'ctffind'
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version = '4.1.14'
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homepage = 'https://grigoriefflab.umassmed.edu/ctffind4'
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description = """Program for finding CTFs of electron micrographs."""
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toolchain = {'name': 'foss', 'version': '2021a'}
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toolchainopts = {'openmp': True}
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source_urls = ['https://grigoriefflab.umassmed.edu/sites/default/files/']
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sources = [SOURCELOWER_TAR_GZ]
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patches = [
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'%(name)s-%(version)s_asm-fix.patch',
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'%(name)s-%(version)s_void-functions.patch'
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]
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checksums = [
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'db17b2ebeb3c3b2b3764e42b820cd50d19ccccf6956c64257bfe5d5ba6b40cb5', # ctffind-4.1.14.tar.gz
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'e6d468b3f1569e2d42e077573529dbc3035a03715c436d2349ccaaab63b64f28', # ctffind-4.1.14_asm-fix.patch
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'0a578328062881d86b10585f1b0efa81b7a1826baf3e7bcc5c749bba73e96d10', # ctffind-4.1.14_void-functions.patch
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]
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dependencies = [
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('zlib', '1.2.11'),
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('libjpeg-turbo', '2.0.6'),
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('LibTIFF', '4.2.0'),
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('GSL', '2.7'),
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('wxWidgets', '3.1.5'),
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]
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configopts = '--enable-openmp '
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parallel = 1
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sanity_check_paths = {
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'files': ['bin/ctffind'],
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'dirs': [],
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}
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moduleclass = 'bio'
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25
f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb
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25
f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb
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@ -0,0 +1,25 @@
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# IT4Innovations 2022
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# JK
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name = 'FFTW.MPI'
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version = '3.3.8'
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homepage = 'https://www.fftw.org'
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description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and complex data."""
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toolchain = {'name': 'NVHPC', 'version': '22.2'}
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toolchainopts = {'pic': True}
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source_urls = [homepage]
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sources = ['fftw-%(version)s.tar.gz']
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checksums = ['6113262f6e92c5bd474f2875fa1b01054c4ad5040f6b0da7c03c98821d9ae303']
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dependencies = [
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('FFTW', '3.3.8'),
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('OpenMPI', '4.1.2', '-CUDA-11.6.0'),
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]
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runtest = 'check'
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moduleclass = 'numlib'
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@ -21,8 +21,10 @@ sources = [{
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}]
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checksums = ['31cab17a93e03b5b606e88dd6116a1055b8f49542d7d0890dbfcca057087b8d0']
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builddependencies = [('binutils', '2.35')]
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configopts = '--enable-amd-opt'
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runtest = 'check'
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#runtest = 'check'
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moduleclass = 'numlib'
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@ -1,9 +1,9 @@
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# IT4Innovations 2022
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# JK
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name = 'FFTW.MPI'
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version = '3.3.10'
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local_amd_fftw_ver = '3.2'
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name = 'FFTW'
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version = '3.3.8'
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local_amd_fftw_ver = '2.2'
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versionsuffix = '-amd'
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homepage = 'https://developer.amd.com/amd-aocl/fftw/'
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@ -14,21 +14,17 @@ AMD FFTW includes selective kernels and routines optimized for the AMD EPYC™ p
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toolchain = {'name': 'NVHPC', 'version': '22.2'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/amd/amd-fftw/archive/refs/tags/']
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source_urls = ['https://github.com/amd/amd-fftw/archive/']
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sources = [{
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'download_filename': '%s.tar.gz' % local_amd_fftw_ver,
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'filename': 'amd-fftw-%s.tar.gz' % local_amd_fftw_ver,
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}]
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checksums = ['31cab17a93e03b5b606e88dd6116a1055b8f49542d7d0890dbfcca057087b8d0']
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dependencies = [
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('FFTW', '3.3.10', '-amd'),
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('OpenMPI', '4.1.2', '-CUDA-11.6.0-v2'),
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]
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checksums = ['de9d777236fb290c335860b458131678f75aa0799c641490c644c843f0e246f8']
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builddependencies = [('binutils', '2.35')]
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configopts = '--enable-amd-opt'
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runtest = 'check'
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#runtest = 'check'
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moduleclass = 'numlib'
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28
f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb
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28
f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb
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@ -0,0 +1,28 @@
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# IT4Innovations 2022
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# JK
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name = 'FFTW'
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version = '3.3.8'
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homepage = 'http://www.fftw.org'
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description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
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toolchain = {'name': 'NVHPC', 'version': '22.2'}
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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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# no quad precision, requires GCC v4.6 or higher
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# see also
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# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
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with_quad_prec = False
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# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
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use_fma4 = False
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runtest = 'check'
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moduleclass = 'numlib'
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@ -16,10 +16,10 @@ source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_ma
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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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configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-unsupported --enable-shared'
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dependencies = [
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('OpenMPI', '4.1.2', '-CUDA-11.6.0-v2'),
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('OpenMPI', '4.1.2', '-CUDA-11.6.0'),
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('zlib', '1.2.11'),
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('Szip', '2.1.1'),
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]
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@ -2,7 +2,7 @@
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# JK
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name = 'HDF5'
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version = '1.13.1'
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version = '1.12.2'
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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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@ -14,7 +14,7 @@ toolchainopts = {'pic': True, 'usempi': 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 = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53']
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checksums = ['2a89af03d56ce7502dcae18232c241281ad1773561ec00c0f0e8ee2463910f14']
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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@ -2,7 +2,7 @@
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# JK
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name = 'HDF5'
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version = '1.13.1'
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version = '1.12.2'
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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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@ -14,9 +14,10 @@ toolchainopts = {'pic': True, 'usempi': 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 = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53']
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||||
checksums = ['2a89af03d56ce7502dcae18232c241281ad1773561ec00c0f0e8ee2463910f14']
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import os
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||||
# core-avx2 is required due to a but in fortran compiler
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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31
l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb
Normal file
31
l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb
Normal file
@ -0,0 +1,31 @@
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# IT4Innovations 2022
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||||
# JK
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||||
#16007
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||||
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||||
easyblock = 'ConfigureMake'
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||||
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||||
name = 'libxsmm'
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||||
version = '1.17'
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||||
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||||
homepage = 'https://github.com/hfp/libxsmm'
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||||
description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
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||||
targeting Intel Architecture (x86)."""
|
||||
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||||
toolchain = {'name': 'GCC', 'version': '11.3.0'}
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||||
|
||||
source_urls = ['https://github.com/hfp/libxsmm/archive/']
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||||
sources = ['%(version)s.tar.gz']
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||||
checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']
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||||
|
||||
# install both static and dynamic version
|
||||
installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
|
||||
|
||||
skipsteps = ['configure']
|
||||
maxparallel = 1
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
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||||
'dirs': ['share']
|
||||
}
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||||
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||||
moduleclass = 'math'
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||||
64
p/PLUMED/PLUMED-2.8.0-foss-2022a.eb
Normal file
64
p/PLUMED/PLUMED-2.8.0-foss-2022a.eb
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@ -0,0 +1,64 @@
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||||
# IT4Innovations 2022
|
||||
# JK
|
||||
#16007
|
||||
|
||||
easyblock = 'ConfigureMake'
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||||
|
||||
name = 'PLUMED'
|
||||
version = '2.8.0'
|
||||
|
||||
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': 'foss', 'version': '2022a'}
|
||||
toolchainopts = {'usempi': 'True'}
|
||||
|
||||
source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
|
||||
sources = [SOURCE_TGZ]
|
||||
checksums = ['24b243c531fa83752be5e54f5f0b677164855da539bc2b2c5b00dcc9f192aa82']
|
||||
|
||||
builddependencies = [
|
||||
('xxd', '8.2.4220'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.12'),
|
||||
('GSL', '2.7'),
|
||||
('Python', '3.10.4'),
|
||||
('SciPy-bundle', '2022.05'),
|
||||
('Boost', '1.79.0'),
|
||||
]
|
||||
|
||||
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'
|
||||
24
q/QD/QD-2.3.17-NVHPC-22.2.eb
Normal file
24
q/QD/QD-2.3.17-NVHPC-22.2.eb
Normal file
@ -0,0 +1,24 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'QD'
|
||||
version = '2.3.17'
|
||||
local_gitcommit = 'a5dbb61'
|
||||
|
||||
homepage = 'https://github.com/scibuilder/QD'
|
||||
description = "Quad Double computation package"
|
||||
|
||||
toolchain = {'name': 'NVHPC', 'version': '22.2'}
|
||||
|
||||
source_urls = ['https://github.com/scibuilder/QD/archive/']
|
||||
sources = [{'download_filename': '%s.tar.gz' % local_gitcommit, 'filename': SOURCE_TAR_GZ}]
|
||||
checksums = ['1e5949b7d20434193d496c28070d8f2fb6406a7688a86080dfdac57fbe730624']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['lib/lib%s.a' % x for x in ['qdmod', 'qd']],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
moduleclass = 'math'
|
||||
@ -15,7 +15,6 @@ toolchain = {'name': 'foss', 'version': '2022a'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=znver2', 'opt': 'O3'}
|
||||
# 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) && "
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
|
||||
|
||||
@ -41,7 +40,7 @@ checksums = [
|
||||
builddependencies = [('M4', '1.4.19')]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.13.1'),
|
||||
('HDF5', '1.12.2'),
|
||||
('ELPA', '2021.11.001'),
|
||||
('libxc', '5.2.3'),
|
||||
]
|
||||
|
||||
@ -15,7 +15,6 @@ toolchain = {'name': 'intel', 'version': '2022a'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'}
|
||||
# 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) && "
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
|
||||
|
||||
@ -41,7 +40,7 @@ checksums = [
|
||||
builddependencies = [('M4', '1.4.19')]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.13.1'),
|
||||
('HDF5', '1.12.2'),
|
||||
('ELPA', '2021.11.001'),
|
||||
('libxc', '5.2.3'),
|
||||
]
|
||||
|
||||
52
r/RELION/RELION-4.0-beta-foss-2021a.eb
Normal file
52
r/RELION/RELION-4.0-beta-foss-2021a.eb
Normal file
@ -0,0 +1,52 @@
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'RELION'
|
||||
version = '4.0_beta.2022.04.20'
|
||||
_commit = '9b23e50'
|
||||
|
||||
homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
|
||||
description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
|
||||
program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
|
||||
averages in electron cryo-microscopy (cryo-EM).
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2021a'}
|
||||
toolchainopts = {'opt': True}
|
||||
|
||||
sources = [{
|
||||
'download_filename': '%(version)s.tar.gz',
|
||||
'filename': SOURCELOWER_TAR_GZ,
|
||||
'git_config': {
|
||||
'url': 'https://github.com/3dem',
|
||||
'repo_name': '%(namelower)s',
|
||||
'commit': _commit,
|
||||
'keep_git_dir': True,
|
||||
},
|
||||
}]
|
||||
checksums = ['98b053a11c9ccdd144bcee5296e29cc08a05094094b27ad34536175b5a8405c2']
|
||||
|
||||
# Note: no checksum(s), due to use of `git_config`
|
||||
|
||||
builddependencies = [('CMake', '3.20.1')]
|
||||
|
||||
dependencies = [
|
||||
('ctffind', '4.1.14'), # required for most workloads
|
||||
('tbb', '2020.3'),
|
||||
# optional graphics libraries:
|
||||
('Ghostscript', '9.54.0'),
|
||||
('libpng', '1.6.37'),
|
||||
('LibTIFF', '4.2.0'),
|
||||
# GUI-specific dependencies:
|
||||
('FLTK', '1.3.6'),
|
||||
('X11', '20210518'),
|
||||
]
|
||||
|
||||
local_disable_gui = False
|
||||
|
||||
# Useful information for non-release builds
|
||||
_version_maj = version.split('_')[0]
|
||||
modloadmsg = "Current version pulled from commit %s from https://github.com/3dem/relion ver%s branch" % (_commit, _version_maj)
|
||||
|
||||
skipsteps = ['sanitycheck']
|
||||
|
||||
moduleclass = 'bio'
|
||||
49
s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb
Normal file
49
s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb
Normal file
@ -0,0 +1,49 @@
|
||||
# IT4Innovations 2022
|
||||
# LK JK
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'ScaLAPACK'
|
||||
version = '3.0'
|
||||
|
||||
homepage = 'https://www.netlib.org/scalapack/'
|
||||
description = """The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines
|
||||
redesigned for distributed memory MIMD parallel computers."""
|
||||
|
||||
toolchain = {'name': 'NVHPC', 'version': '22.2'}
|
||||
toolchainopts = {'pic': True}
|
||||
|
||||
# https://github.com/amd/scalapack/archive/3.0.tar.gz
|
||||
source_urls = ['https://github.com/amd/scalapack/archive/']
|
||||
sources = ['%(version)s.tar.gz']
|
||||
checksums = ['6e6f3578f44a8e64518d276e7580530599ecfa8729f568303ed2590688e7096f']
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.18.4'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('OpenMPI', '4.1.2', '-CUDA-11.6.0'),
|
||||
('BLIS', '3.0.1'),
|
||||
('libFLAME', '5.2.0'),
|
||||
]
|
||||
|
||||
# Config Opts based on AOCL User Guide:
|
||||
# https://developer.amd.com/wp-content/resources/AOCL_User%20Guide_2.2.pdf
|
||||
|
||||
configopts = '-DBUILD_SHARED_LIBS=ON '
|
||||
configopts += '-DBLAS_LIBRARIES="$EBROOTBLIS/lib/libblis-mt.a" '
|
||||
configopts += '-DLAPACK_LIBRARIES="$EBROOTLIBFLAME/lib/libflame.a" '
|
||||
configopts += '-DCMAKE_C_COMPILER=mpicc '
|
||||
configopts += '-DCMAKE_Fortran_COMPILER=mpif90 '
|
||||
configopts += '-DUSE_OPTIMIZED_LAPACK_BLAS=ON '
|
||||
configopts += '-DUSE_F2C=ON '
|
||||
configopts += '-DCMAKE_Fortran_FLAGS="-lpthread -fopenmp $DCMAKE_Fortran_FLAGS" '
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['lib/libscalapack.%s' % SHLIB_EXT, 'lib64/libscalapack.%s' % SHLIB_EXT],
|
||||
'dirs': ["lib", "lib64"],
|
||||
}
|
||||
|
||||
|
||||
moduleclass = 'numlib'
|
||||
@ -0,0 +1,65 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
#
|
||||
# Adjusts makefile.include for use within the EasyBuild environment.
|
||||
--- arch/makefile.include.nvhpc_acc.orig 2022-09-02 21:28:42.393086358 +0200
|
||||
+++ arch/makefile.include.nvhpc_acc 2022-09-02 21:28:48.142969028 +0200
|
||||
@@ -16,8 +16,8 @@
|
||||
|
||||
# N.B.: you might need to change the cuda-version here
|
||||
# to one that comes with your NVIDIA-HPC SDK
|
||||
-FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0
|
||||
-FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.0 -c++libs
|
||||
+FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6
|
||||
+FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.6 -c++libs
|
||||
|
||||
FREE = -Mfree
|
||||
|
||||
@@ -60,19 +60,19 @@
|
||||
|
||||
# Specify your NV HPC-SDK installation (mandatory)
|
||||
#... first try to set it automatically
|
||||
-NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
|
||||
+#NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
|
||||
|
||||
# If the above fails, then NVROOT needs to be set manually
|
||||
-#NVHPC ?= /opt/nvidia/hpc_sdk
|
||||
-#NVVERSION = 21.11
|
||||
-#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
|
||||
+NVHPC ?= ${EBROOTNVHPC}
|
||||
+NVVERSION = ${EBVERSIONNVHPC}
|
||||
+NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
|
||||
|
||||
## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
|
||||
-#OFLAG_IN = -fast -Mwarperf
|
||||
-#SOURCE_IN := nonlr.o
|
||||
+OFLAG_IN = -fast -Mwarperf
|
||||
+SOURCE_IN := nonlr.o
|
||||
|
||||
# Software emulation of quadruple precsion (mandatory)
|
||||
-QD ?= $(NVROOT)/compilers/extras/qd
|
||||
+QD ?= ${EBROOTQD}
|
||||
LLIBS += -L$(QD)/lib -lqdmod -lqd
|
||||
INCS += -I$(QD)/include/qd
|
||||
|
||||
@@ -88,15 +88,15 @@
|
||||
LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS)
|
||||
|
||||
# FFTW (mandatory)
|
||||
-FFTW_ROOT ?= /path/to/your/fftw/installation
|
||||
+FFTW_ROOT ?= ${EBROOTFFTWMPI}
|
||||
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3
|
||||
INCS += -I$(FFTW_ROOT)/include
|
||||
|
||||
# HDF5-support (optional but strongly recommended)
|
||||
-#CPP_OPTIONS+= -DVASP_HDF5
|
||||
-#HDF5_ROOT ?= /path/to/your/hdf5/installation
|
||||
-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
|
||||
-#INCS += -I$(HDF5_ROOT)/include
|
||||
+CPP_OPTIONS+= -DVASP_HDF5
|
||||
+HDF5_ROOT ?= ${EBROOTHDF5}
|
||||
+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
|
||||
+INCS += -I$(HDF5_ROOT)/include
|
||||
|
||||
# For the VASP-2-Wannier90 interface (optional)
|
||||
#CPP_OPTIONS += -DVASP2WANNIER90
|
||||
@ -1,19 +1,29 @@
|
||||
# IT4Innovations 2022
|
||||
# JK LK
|
||||
# JK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '6.3.2'
|
||||
local_cudaversion = '11.6.0'
|
||||
versionsuffix = '-CUDA-%s' % local_cudaversion
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
|
||||
homepage = 'https://www.vasp.at'
|
||||
docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
|
||||
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 an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
|
||||
This is a GPU-enabled build.
|
||||
|
||||
Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
|
||||
To use VASP, you need an academic license from University of Vienna.
|
||||
Follow the instructions at https://www.vasp.at/index.php/faqs.
|
||||
|
||||
Please send us the ID of your VASP license, list of authorized users for whom you require access,
|
||||
and their email which is associated with your license (use only https://support.it4i.cz/rt).
|
||||
We are responsible for verifying your licenses.
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'NVHPC', 'version': '22.2'}
|
||||
toolchainopts = {'pic': True}
|
||||
@ -21,58 +31,24 @@ toolchainopts = {'pic': 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.tgz']
|
||||
checksums = ['f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a']
|
||||
patches = ['VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch']
|
||||
checksums = [
|
||||
'f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a', # vasp.6.3.2.tgz
|
||||
# VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch
|
||||
'ba944e61219684af0313fc32fd64c31a0b61919b8c3829ed4651c40d60675ed3',
|
||||
]
|
||||
|
||||
# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
||||
# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
|
||||
dependencies = [
|
||||
('OpenMPI', '4.1.2', versionsuffix),
|
||||
('FFTW.MPI', '3.3.8'),
|
||||
('imkl', '2022.1.0', '', True),
|
||||
('ScaLAPACK', '3.0'),
|
||||
('HDF5', '1.12.1'),
|
||||
('FFTW', '3.3.8', '', True),
|
||||
# ('Wannier90', '3.1.0', '-serial'),
|
||||
('QD', '2.3.17'),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./makefile.include && '
|
||||
|
||||
# OFLAG '-fast' is the VASP default, no need to change it
|
||||
|
||||
# SCALAPACK and FFTW
|
||||
#prebuildopts += 'sed -i "s|\(SCALAPACK_ROOT\s\+?=\) /path/to/your/scalapack/installation|\\1 ${EBROOTSCALAPACK}|" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTW}|" makefile.include && '
|
||||
|
||||
# FLexiBLAS shadows OpenBLAS, for more info see FlexiBLAS description
|
||||
#prebuildopts += 'sed -i "s|\(OPENBLAS_ROOT\s\+?=\) /path/to/your/openblas/installation|\\1 ${EBROOTFLEXIBLAS}|" makefile.include && '
|
||||
#prebuildopts += 'sed -i "s|\(L\$(OPENBLAS_ROOT)\/lib\) -lopenblas|\\1 -lflexiblas|" makefile.include && '
|
||||
|
||||
# CUDA version
|
||||
prebuildopts += 'sed -i "s|cuda11.0|cuda11.6|g" makefile.include && '
|
||||
|
||||
# NVHPC settings
|
||||
prebuildopts += 'sed -i "/NVHPC/,+s|^#||" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|#\(NVVERSION\s\+=\) 21.11|\\1 ${EBVERSIONNVHPC}|" makefile.include && '
|
||||
prebuildopts += 'sed -i "/NVROOT\s\+=/,+s|^#||" makefile.include && '
|
||||
|
||||
# Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
|
||||
prebuildopts += 'sed -i "/OFLAG_IN/,+s|^#||" makefile.include && '
|
||||
prebuildopts += 'sed -i "/SOURCE_IN/,+s|^#||" makefile.include && '
|
||||
|
||||
# HDF5 support
|
||||
prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
|
||||
prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
|
||||
prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
|
||||
|
||||
# Wannier90 interface
|
||||
# nejde zatim zkompilovat
|
||||
#prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
|
||||
#prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
|
||||
#prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
|
||||
|
||||
# scaLAPACK
|
||||
# crashes on /apps/all/binutils/2.35-GCCcore-10.2.0/bin/ld: cannot find -lscalapack
|
||||
prebuildopts += 'sed -i "s/\$(SCALAPACK)//" makefile.include && '
|
||||
prebuildopts += '{ echo ""; echo "# scaLAPACK"; echo SCALAPACK_ROOT ?= \$\(NVROOT\)/comm_libs/mpi/lib; } >> makefile.include && '
|
||||
prebuildopts += 'echo "LLIBS += -L\$(NVHPC)/comm_libs/mpi/lib -Mscalapack" >> makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
@ -88,8 +64,9 @@ sanity_check_paths = {
|
||||
}
|
||||
|
||||
modluafooter = """
|
||||
add_property("state","license"),
|
||||
add_property("arch", "gpu"),
|
||||
add_property('state','license')
|
||||
add_property('arch', 'gpu')
|
||||
"""
|
||||
|
||||
|
||||
moduleclass = 'phys'
|
||||
|
||||
43
x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb
Normal file
43
x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb
Normal file
@ -0,0 +1,43 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
#16007
|
||||
|
||||
# Last contribution from the NIHR Biomedical Research Centre
|
||||
# Guy's and St Thomas' NHS Foundation Trust and King's College London
|
||||
# uploaded by J. Sassmannshausen
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'xxd'
|
||||
version = '8.2.4220'
|
||||
|
||||
homepage = 'https://www.vim.org'
|
||||
description = """xxd is part of the VIM package and this will only install xxd, not vim!
|
||||
xxd converts to/from hexdumps of binary files."""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
|
||||
|
||||
source_urls = ['https://github.com/vim/vim/archive/refs/tags']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
checksums = [
|
||||
'8b0406834b4f03af8bc6dedbf4c69977f7b9df6905182623842d7c4f3065c604', # v8.2.4220.tar.gz
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('binutils', '2.38'),
|
||||
]
|
||||
|
||||
start_dir = 'src/xxd'
|
||||
|
||||
files_to_copy = [
|
||||
(['xxd'], 'bin'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/xxd'],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
sanity_check_commands = ["xxd -h 2>&1 | grep -A 4 '^Usage:'"]
|
||||
|
||||
moduleclass = 'tools'
|
||||
Loading…
x
Reference in New Issue
Block a user