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ec79b73c4a
modified: h/HDF5/HDF5-1.10.6-intel-2020b-parallel.eb new file: l/libcint/libcint-5.5.0-gfbf-2023b.eb new file: l/libxc/libxc-4.3.4-foss-2023b.eb modified: l/libxc/libxc-4.3.4-intel-2020b.eb modified: n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb modified: n/netCDF/netCDF-4.7.4-intel-2020b.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.1.6-GCC-12.2.0-CUDA-12.4.0.eb
64 lines
2.3 KiB
Plaintext
64 lines
2.3 KiB
Plaintext
# IT4Innovations 2021
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# JK
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easyblock = 'ConfigureMake'
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name = 'Octopus'
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version = '11.3'
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versionsuffix = '-mpi'
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homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
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description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
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on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
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within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
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in time. Nuclei are described classically as point particles.
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Electron-nucleus interaction is described within the pseudopotential approximation."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'opt': True}
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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sources = [SOURCELOWER_TAR_GZ]
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source_urls = ['http://octopus-code.org/down.php?file=%(version)s/']
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checksums = ['0c98417071b5e38ba6cbdd409adf917837c387a010e321c0a7f94d9bd9478930']
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builddependencies = [
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('Bison', '3.7.1'),
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('Perl', '5.32.0'),
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]
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dependencies = [
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('libxc', '4.3.4'),
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('netCDF', '4.7.4'),
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('netCDF-Fortran', '4.5.3'),
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('FFTW', '3.3.8'),
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# ('PFFT', '1.0.8-alpha'),
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# ('ETSF_IO', '1.0.4'),
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('GSL', '2.6'),
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]
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configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
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configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
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configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
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configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
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configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
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configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
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#configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
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#configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '
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# approx. 8/228 checks fail
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#runtest = 'MPIEXEC=`which mpirun` check'
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#sanity_check_paths = {
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# 'files': ["bin/octopus_mpi"],
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# 'dirs': []
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#}
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moduleclass = 'chem'
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