mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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new file: c/Cordax/Cordax-20220830-foss-2020b.eb
new file: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb new file: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb modified: i/irodsfs/irodsfs-0.7.6.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb deleted: c/Cordax/Cordax-1.0-Python-2.7.18.eb
This commit is contained in:
Jakub Kropacek
easybuild
parent
ac901f486d
commit
07ad700595
@ -1,26 +0,0 @@
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easyblock = 'Binary'
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name = 'Cordax'
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version = '1.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'N/A'
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description = """CORDAX is an aggregation propensity predictor based on predicted packing energies."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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sources = ['%(namelower)s-%(version)s.tar.gz']
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dependencies = [
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('Python', '2.7.18'),
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('matplotlib', '2.2.5', '-Python-%(pyver)s'),
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('SciPy-bundle', '2020.11', '-Python-%(pyver)s'),
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('scikit-learn', '0.20.4', '-Python-%(pyver)s'),
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('Biopython', '1.72', '-Python-%(pyver)s'),
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('FoldX', '5.0', '', True),
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]
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extract_sources = True
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skipsteps = ['sanitycheck']
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moduleclass = 'bio'
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40
c/Cordax/Cordax-20220830-foss-2020b.eb
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40
c/Cordax/Cordax-20220830-foss-2020b.eb
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# IT4Innovations 2022
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# JK
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easyblock = 'Tarball'
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name = 'Cordax'
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version = '20220830'
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homepage = 'https://cordax.switchlab.org/'
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description = """CORDAX is an aggregation propensity predictor based on predicted packing energies."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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sources = ['%(namelower)s-%(version)s.tar.gz']
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patches = ['Cordax-20220830-set-proper-paths.patch']
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checksums = [
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'bc2b2e84f3df84c1ecabc774fed247998d1aeb38bade04127e47cd585130160d', # cordax-20220830.tar.gz
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'df8261e08da5d4e698f8621284d22bab99a0064f27d7735933c0d15c9ed730ff', # Cordax-20220830-set-proper-paths.patch
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]
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dependencies = [
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('Python', '2.7.18'),
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('matplotlib', '2.2.5', '-Python-%(pyver)s'),
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('SciPy-bundle', '2020.11', '-Python-%(pyver)s'),
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('scikit-learn', '0.20.4', '-Python-%(pyver)s'),
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('Biopython', '1.72', '-Python-%(pyver)s'),
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('FoldX', '5.0', '', True),
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]
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sanity_check_paths = {
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'files': ['parser.py', 'precomputed_dg.py', 'predictor.py', 'propensity.py', 'run_foldx.py',
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'standalone.py', 'utils.py'],
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'dirs': ['dataset', 'foldx', 'test', 'DATADIR'],
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}
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modextrapaths = {'PATH': ''}
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modloadmsg = "Precalculated models are available at $EBROOTCORDAX/DATADIR"
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moduleclass = 'bio'
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34
f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb
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34
f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb
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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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versionsuffix = '-amd'
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homepage = 'https://developer.amd.com/amd-aocl/fftw/'
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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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AMD FFTW includes selective kernels and routines optimized for the AMD EPYC™ processor family."""
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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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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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configopts = '--enable-amd-opt'
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runtest = 'check'
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moduleclass = 'numlib'
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28
f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb
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28
f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb
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# IT4Innovations 2022
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# JK
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name = 'FFTW'
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version = '3.3.10'
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local_amd_fftw_ver = '3.2'
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versionsuffix = '-amd'
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homepage = 'https://developer.amd.com/amd-aocl/fftw/'
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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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AMD FFTW includes selective kernels and routines optimized for the AMD EPYC™ processor family."""
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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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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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configopts = '--enable-amd-opt'
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runtest = 'check'
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moduleclass = 'numlib'
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27
h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb
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27
h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb
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# IT4Innovations 2022
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# LK JK
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name = 'HDF5'
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version = '1.12.1'
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homepage = 'https://portal.hdfgroup.org/display/support'
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description = """HDF5 is a data model, library, and file format for storing and managing data.
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It supports an unlimited variety of datatypes, and is designed for flexible
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and efficient I/O and for high volume and complex data."""
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toolchain = {'name': 'NVHPC', 'version': '22.2'}
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toolchainopts = {'pic': True}
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source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
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configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-shared'
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dependencies = [
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('OpenMPI', '4.1.2', '-CUDA-11.6.0-v2'),
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('zlib', '1.2.11'),
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('Szip', '2.1.1'),
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]
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moduleclass = 'data'
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@ -23,7 +23,8 @@ sanity_check_paths = {
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postinstallcmds = [
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'cp /mnt/proj3/easybuild/scripts/irods-startup.sh %(installdir)s/',
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'curl -L https://docs.it4i.cz/irods1.it4i.cz.crt -o %(installdir)s/irods1.it4i.cz.crt',
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'cp /mnt/proj3/easybuild/scripts/irods.it4i.cz.crt %(installdir)s/',
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# 'curl -L https://docs.it4i.cz/irods1.it4i.cz.crt -o %(installdir)s/irods1.it4i.cz.crt',
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]
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modluafooter = 'execute{cmd="bash $EBROOTIRODSFS/irods-startup.sh", modeA={"load"}}'
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95
v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb
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v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb
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# IT4Innovations 2022
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# JK LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.2'
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homepage = 'http://www.vasp.at'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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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."""
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toolchain = {'name': 'NVHPC', 'version': '22.2'}
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toolchainopts = {'pic': True}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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checksums = ['f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a']
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.12.1'),
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('FFTW', '3.3.8', '', True),
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# ('Wannier90', '3.1.0', '-serial'),
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]
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prebuildopts = 'cp arch/makefile.include.nvhpc_acc ./makefile.include && '
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# OFLAG '-fast' is the VASP default, no need to change it
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# SCALAPACK and FFTW
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#prebuildopts += 'sed -i "s|\(SCALAPACK_ROOT\s\+?=\) /path/to/your/scalapack/installation|\\1 ${EBROOTSCALAPACK}|" makefile.include && '
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prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTW}|" makefile.include && '
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# FLexiBLAS shadows OpenBLAS, for more info see FlexiBLAS description
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#prebuildopts += 'sed -i "s|\(OPENBLAS_ROOT\s\+?=\) /path/to/your/openblas/installation|\\1 ${EBROOTFLEXIBLAS}|" makefile.include && '
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#prebuildopts += 'sed -i "s|\(L\$(OPENBLAS_ROOT)\/lib\) -lopenblas|\\1 -lflexiblas|" makefile.include && '
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# CUDA version
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prebuildopts += 'sed -i "s|cuda11.0|cuda11.6|g" makefile.include && '
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# NVHPC settings
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prebuildopts += 'sed -i "/NVHPC/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(NVVERSION\s\+=\) 21.11|\\1 ${EBVERSIONNVHPC}|" makefile.include && '
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prebuildopts += 'sed -i "/NVROOT\s\+=/,+s|^#||" makefile.include && '
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# Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
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prebuildopts += 'sed -i "/OFLAG_IN/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "/SOURCE_IN/,+s|^#||" makefile.include && '
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# HDF5 support
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prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
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# Wannier90 interface
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# nejde zatim zkompilovat
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#prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
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#prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
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#prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
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# scaLAPACK
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# crashes on /apps/all/binutils/2.35-GCCcore-10.2.0/bin/ld: cannot find -lscalapack
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prebuildopts += 'sed -i "s/\$(SCALAPACK)//" makefile.include && '
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prebuildopts += '{ echo ""; echo "# scaLAPACK"; echo SCALAPACK_ROOT ?= \$\(NVROOT\)/comm_libs/mpi/lib; } >> makefile.include && '
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prebuildopts += 'echo "LLIBS += -L\$(NVHPC)/comm_libs/mpi/lib -Mscalapack" >> makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
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'dirs': []
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}
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modluafooter = """
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add_property("state","license"),
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add_property("arch", "gpu"),
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"""
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moduleclass = 'phys'
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