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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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new file: c/CUDA/CUDA-12.6.0.eb
new file: e/ELPA/ELPA-2018.05.001-foss-2022b.eb modified: m/MRCC/MRCC-2023-08-intel-2021b.eb modified: o/OpenMX/OpenMX-3.9-foss-2022b.eb
This commit is contained in:
Lukas Krupcik
parent
743c4a2e42
commit
20867a2f23
17
c/CUDA/CUDA-12.6.0.eb
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17
c/CUDA/CUDA-12.6.0.eb
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@ -0,0 +1,17 @@
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name = 'CUDA'
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version = '12.6.0'
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local_nv_version = '560.28.03'
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homepage = 'https://developer.nvidia.com/cuda-toolkit'
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description = """CUDA (formerly Compute Unified Device Architecture) is a parallel
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computing platform and programming model created by NVIDIA and implemented by the
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graphics processing units (GPUs) that they produce. CUDA gives developers access
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to the virtual instruction set and memory of the parallel computational elements in CUDA GPUs."""
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toolchain = SYSTEM
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source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version)s/local_installers/']
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sources = ['cuda_%%(version)s_%s_linux%%(cudaarch)s.run' % local_nv_version]
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checksums = ['9223c4af3aebe4a7bbed9abd9b163b03a1b34b855fbc2b4a0d1b706ac09a5a16']
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moduleclass = 'system'
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36
e/ELPA/ELPA-2018.05.001-foss-2022b.eb
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e/ELPA/ELPA-2018.05.001-foss-2022b.eb
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##
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
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#
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# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
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# License:: MIT/GPL
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#
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##
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name = 'ELPA'
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version = '2018.05.001'
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homepage = 'https://elpa.rzg.mpg.de'
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description = """Eigenvalue SoLvers for Petaflop-Applications ."""
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toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['https://elpa.rzg.mpg.de/software/tarball-archive/Releases/%(version)s/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['a76c3402eb9d1c19b183aedabde8c20f4cfa4692e73e529384207926aec04985']
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builddependencies = [
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('Autotools', '20220317'),
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# remove_xcompiler script requires 'python' command,
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('Python', '3.10.8'),
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]
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buildopts = 'FCFLAGS="-fallow-argument-mismatch"'
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# When building in parallel, the file test_setup_mpi.mod is sometimes
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# used before it is built, leading to an error. This must be a bug in
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# the makefile affecting parallel builds.
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maxparallel = 1
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moduleclass = 'math'
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@ -13,7 +13,8 @@ toolchain = {'name': 'intel', 'version': '2021b'}
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sources = ['mrcc.2023-08-28.tar.gz']
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checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d']
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# checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d']
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checksums = ['fbeaed93c1e4a1137d3940ef6eb1cd3a12e42ea50db6c9a746d5a96d0c2ec854']
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dependencies = [
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('libfabric', '1.13.2'),
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@ -21,14 +22,6 @@ dependencies = [
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]
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#files_to_copy = [
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<<<<<<< HEAD
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# (['*'], 'bin'),
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=======
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# (['*'], 'bin'),
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>>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c
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#]
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sanity_check_paths = {
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'files': ['prog/mrcc'],
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@ -40,13 +33,6 @@ sanity_check_paths = {
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buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc'
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<<<<<<< HEAD
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#build_cmd = './apps/all/MRCC/2023.08-intel-2021b/bin/build.mrcc Intel -pOMP -pMPI=OpenMPI -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc -j 72'
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#build_cmd = './build.mrcc Intel -pOMP -pMPI=OpenMPI -f${SOURCES[0].installdir}/prog/mrcc -j 72'
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#build_cmd = '.${INSTALLDIR}/bin/build.mrcc -f${INSTALLDIR}/prog/mrcc'
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=======
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>>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c
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moduleclass = 'chem'
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@ -1,9 +1,12 @@
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# IT4Innovations
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# LK 2023
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# BS edit
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name = 'OpenMX'
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version = '3.9'
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easyblock = 'MakeCp'
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homepage = 'http://www.openmx-square.org/index.html'
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description = """OpenMX (Open source package for Material eXplorer) is a software
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package for nano-scale material simulations based on density functional
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@ -15,35 +18,64 @@ toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = [
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'http://t-ozaki.issp.u-tokyo.ac.jp/openmx%(version).tar.gz',
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'https://www.openmx-square.org/',
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'http://www.openmx-square.org/bugfixed/21Oct17/'
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]
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sources = [
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{
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'filename': 'openmx%(version).tgz',
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'extract_cmd': 'mkdir -p %(builddir)s/openmx-%(version) && tar xzvf %s --strip-components=1 -C $_',
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'filename': 'openmx3.9.tar.gz',
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'extract_cmd': 'mkdir -p %(builddir)s/openmx3.9 && tar xzvf %s --strip-components=1 -C $_',
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},
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{
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'filename': 'patch%(version).9.tar.gz',
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'filename': 'patch3.9.9.tar.gz',
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'download_filename': 'patch%(version).9.tar.gz',
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'source_urls': ['http://www.openmx-square.org/bugfixed/21Oct17/']
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},
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]
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checksums = [
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'27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae', # openmx3.9.tar.gz
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'20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd3', # patch3.9.9.tar.gz
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'27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2', # openmx3.9.tar.gz
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'20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38', # patch3.9.9.tar.gz
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]
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dependencies = [
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('LAPACK', '3.10.0'),
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('ELPA', '2022.05.001'),
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('FFTW', '3.3.10'),
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('OpenMPI', '4.1.4'),
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('OpenBLAS', '0.3.21'),
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]
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files_to_copy = [
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('%(sourcepath)s/*', '%(builddir)s/openmx3.9/source'),
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('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work')
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]
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#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && make CFLAGS="-O3 -no-prec-div -fopenmp"'
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#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"'
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#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && sed -i "s|-I/opt/intel/mkl/include/fftw|-I/apps/all/FFTW/3.3.10-GCC-12.2.0/include|g" makefile && sed -i "s|-I./elpa-2018.05.001|-I/apps/all/ELPA/2022.05.001-foss-2022b/include|g" makefile && make CFLAGS=\"-O3 -fopenmp\"'
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built
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buildopts = 'all'
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#buildopts = 'all'
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build_cmd = 'cd %(builddir)s/openmx3.9/source && make'
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buildopts = 'CFLAGS="-O3 -fopenmp" \
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FCFLAGS="-O3 -fopenmp -fno-range-check -fdefault-real-8 -fdefault-double-8 -fallow-argument-mismatch" \
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CC="mpicc -O3 -fopenmp -I/apps/all/FFTW/3.3.10-GCC-12.2.0/include" \
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FC="mpif90 -O3 -fopenmp" \
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LIBS="-L/apps/all/OpenBLAS/0.3.21-GCC-12.2.0/lib -lopenblas -L/apps/all/FFTW/3.3.10-GCC-12.2.0/lib -lfftw3 -L/apps/all/ELPA/2022.05.001-foss-2022b/lib -lelpa -lpthread -lm -ldl" \
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MPIFC=mpif90 \
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MPICC=mpicc'
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# parallel build tends to fail
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parallel = 1
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parallel = 0
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moduleclass = 'chem'
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