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new file: c/CP2K/CP2K-4.1-intel-2017a.eb new file: c/CP2K/CP2K-5.1-intel-2017a-dev.eb new file: c/CP2K/CP2K-5.1-intel-2017a-test.eb new file: c/CP2K/CP2K-5.1-intel-2017a-test2.eb new file: l/Libint/Libint-1.1.6-GCC-6.3.0-2.27.eb new file: l/libsmm/libsmm-2015-11-10.eb new file: l/libxc/libxc-3.0.0-GCC-6.3.0-2.27.eb modified: l/libxc/libxc-3.0.0-intel-2017a.eb modified: l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb modified: l/libxc/libxc-4.0.1.eb new file: l/libxc/libxc-4.0.2-GCC-6.3.0-2.27.eb new file: l/libxc/libxc-4.0.2-intel-2017a.eb new file: l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb new file: o/opencv-python/opencv-python-3.3.0.10-Python-3.6.1.eb deleted: l/libxc/libxc-4.0.1-intel-2017a.eb
34 lines
1.5 KiB
Plaintext
34 lines
1.5 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '8.6.1'
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versionsuffix = '-test'
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homepage = 'http://www.abinit.org/'
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description = """ABINIT is a package whose main program allows one to find the total energy, charge density and
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electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional
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Theory (DFT), using pseudopotentials and a planewave or wavelet basis."""
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toolchain = {'name': 'intel', 'version': '2017a'}
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source_urls = ['https://www.abinit.org/sites/default/files/packages/']
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sources = [SOURCELOWER_TAR_GZ]
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configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor="netcdf+etsf_io+fox" --with-dft-flavor="atompaw+bigdft+libxc+wannier90" '
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#configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" '
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#configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" '
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configopts += '--with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc" CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="yes" --enable-clib="yes" --enable-gw-dpc="yes" --enable-memory-profiling="no" --enable-openmp="no" --enable-maintainer-checks="no" --enable-debug="no" '
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dependencies = [
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('libxc', '4.0.2'),
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# ('netCDF', '4.4.1.1'),
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# ('netCDF-Fortran', '4.4.4'),
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]
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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