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44 lines
1.5 KiB
Plaintext
44 lines
1.5 KiB
Plaintext
# IT4Innovations 2019
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '8.10.3'
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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': '2017c'}
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source_urls = ['https://github.com/abinit/abinit/archive/']
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sources = ['abinit-8.10.3.tar.gz']
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configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft-flavor="atompaw+bigdft+libxc+wannier90" '
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configopts += '--with-netcdf-incs="-I$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 += 'CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="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', '4.3.4'),
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('netCDF', '4.6.2'),
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('netCDF-Fortran', '4.4.5'),
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]
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sanity_check_paths = {
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'files': [
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'bin/%s' %
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x for x in [
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'abinit',
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'aim',
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'cut3d',
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'conducti',
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'mrgddb',
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'mrgscr',
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'optic']],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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