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ba185e3268
new file: a/apptainer/apptainer-1.2.5.eb new file: a/apptainer/apptainer-1.3.0.eb modified: a/apptainer/apptainer-1.3.1.eb modified: d/Dakota/Dakota-6.15.0-foss-2021b.eb modified: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb modified: h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file: h/htop/htop-3.3.0.eb new file: l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb new file: n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb new file: n/netCDF/netCDF-4.9.2-iimpi-2023b.eb new file: o/Octopus/Octopus-14.1-intel-2023b-mpi.eb new file: s/squashfs-tools/squashfs-tools-4.6.1.eb new file: u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
62 lines
2.3 KiB
Plaintext
62 lines
2.3 KiB
Plaintext
# IT4Innovation
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# LK 202m
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easyblock = 'ConfigureMake'
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name = 'Octopus'
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version = '14.1'
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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': '2023b'}
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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 $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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sources = [SOURCELOWER_TAR_GZ]
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source_urls = ['https://octopus-code.org/download/%(version)s/']
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checksums = ['6955f4020e69f038650a24509ff19ef35de4fd34e181539f92fa432db9b66ca7']
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builddependencies = [
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('Bison', '3.8.2'),
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('Perl', '5.38.0'),
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]
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dependencies = [
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('libxc', '6.2.2'),
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('netCDF', '4.9.2'),
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('netCDF-Fortran', '4.6.1'),
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('FFTW', '3.3.10', '', ('GCC', '13.2.0')),
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('GSL', '2.7'),
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]
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configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
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configopts += '--with-libxc-prefix=$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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