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new file: e/ETSF_IO/ETSF_IO-1.0.4-intel-2017a.eb new file: l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb new file: l/libxc/libxc-3.0.0-intel-2017a.eb new file: l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb new file: l/libxc/libxc-4.0.1-intel-2017a.eb new file: l/libxc/libxc-4.0.1.eb new file: l/libxml2/libxml2-2.7.8.eb modified: n/Netgen/Netgen-6.0-beta.eb new file: o/Octopus/Octopus-7.1-intel-2017a-mpi.eb new file: o/OpenBLAS/OpenBLAS-0.2.9-LAPACK-3.5.0.eb new file: p/PFFT/PFFT-1.0.8-alpha-intel-2017a.eb new file: p/Perl/Perl-5.26.1-intel-2017a.eb new file: s/Singularity/Singularity-2.3.2-docker-fix.eb new file: s/Singularity/Singularity-2.4.eb new file: t/Tar/Tar-1.29.eb new file: t/Togl/Togl-1.7-intel-2017a.eb
52 lines
1.8 KiB
Plaintext
52 lines
1.8 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'Octopus'
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version = '7.1'
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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': '2017a'}
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toolchainopts = {'usempi': True, 'opt': True}
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sources = [SOURCELOWER_TAR_GZ]
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source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=%(version)s/' ]
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builddependencies = [
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('Bison', '3.0.4', '', True),
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('Perl', '5.26.1'),
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]
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dependencies = [
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('libxc', '3.0.0'),
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('netCDF', '4.4.1.1'),
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('netCDF-Fortran', '4.4.4'),
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('FFTW', '3.3.6'),
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('PFFT', '1.0.8-alpha'),
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('ETSF_IO', '1.0.4'),
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('GSL', '2.3'),
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]
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configopts = 'FC="mpiifort" FCFLAGS="-O2-xHost"--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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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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