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43 lines
1.4 KiB
Plaintext
43 lines
1.4 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '8.2.2'
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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 = ['http://ftp.abinit.org/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['5f25250e06fdc0815c224ffd29858860']
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configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-trio-flavor='etsf_io+netcdf' --with-dft=flavor='libxc' "
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configopts += '--with-netcdf-incs="-I$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" '
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dependencies = [
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('libxc', '3.0.0', '', True),
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('netCDF', '4.4.1'),
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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': [
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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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