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38 lines
1.4 KiB
Plaintext
38 lines
1.4 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'BerkeleyGW'
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version = "1.1-beta2"
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homepage = 'http://www.berkeleygw.org'
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description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle
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properties and the optical responses of a large variety of materials from bulk periodic crystals to
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nanostructures such as slabs, wires and molecules."""
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toolchain = {'name': 'intel', 'version': '2016.02-GCC-4.9'}
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toolchainopts = {'usempi': True}
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source_urls = ['http://www.berkeleygw.org/releases/']
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sources = ['BGW-%(version)s.tar.gz']
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checksums = ['75a258c9a5d255da9e0b15bd3e7f08b2']
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skipsteps = ['configure']
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prebuildopts = 'cp config/generic.mpi.linux.mk arch.mk && '
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buildopts = 'all-flavors COMPFLAG=-DINTEL PARAFLAG="-DMPI -DOMP" DEBUGFLAG="" F90free="$MPIF90 -free" LINK="$MPIF90" '
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buildopts += 'FOPTS="$FFLAGS -qopenmp" MOD_OPT="-module " C_PARAFLAG="$PARAFLAG" CC_COMP="$MPICXX" C_COMP="$MPICC" '
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buildopts += 'C_LINK="$MPICXX" C_OPTS="$CFLAGS -qopenmp" MKLPATH="$MKLROOT" LAPACKLIB="$LIBLAPACK" '
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buildopts += 'BLACSDIR="$BLACS_LIB_DIR" BLACS="$LIBBLACS" SCALAPACKLIB="$LIBSCALAPACK" '
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buildopts += 'FFTWINCLUDE="$FFTW_INC_DIR" FFTWLIB="$MKLROOT/lib/intel64/libfftw2xf_double_intel.a" '
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installopts = 'INSTDIR=%(installdir)s'
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sanity_check_paths = {
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'files': ['bin/'+prog+'.'+flavor+'.x'
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for prog in ['epsilon', 'sigma', 'kernel', 'absorption']
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for flavor in ['real', 'cplx']],
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'dirs': []
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}
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moduleclass = 'phys'
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