From 341613bcd83198517aa20bc7e728f356df2ad5f4 Mon Sep 17 00:00:00 2001 From: Miguel Dias Costa Date: Mon, 27 Mar 2017 18:09:07 +0800 Subject: [PATCH 1/4] adding easyconfigs: BerkeleyGW-1.2.0-intel-2017a.eb --- .../BerkeleyGW-1.2.0-intel-2017a.eb | 40 +++++++++++++++++++ 1 file changed, 40 insertions(+) create mode 100644 easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb diff --git a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb new file mode 100644 index 000000000000..21a5da275067 --- /dev/null +++ b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb @@ -0,0 +1,40 @@ +easyblock = 'ConfigureMake' + +name = 'BerkeleyGW' +version = "1.2.0" + +homepage = 'http://www.berkeleygw.org' +description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle + properties and the optical responses of a large variety of materials from bulk periodic crystals to + nanostructures such as slabs, wires and molecules.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True} + +source_urls = ['http://www.berkeleygw.org/releases/'] # requires registration +sources = ['BGW-%(version)s.tar.gz'] +checksums = ['0bfcac62ebe486374b37d04a131453d7'] + +skipsteps = ['configure'] + +prebuildopts = 'cp config/generic.mpi.linux.mk arch.mk && ' + +buildopts = 'all-flavors COMPFLAG=-DINTEL PARAFLAG="-DMPI -DOMP" DEBUGFLAG="" F90free="$MPIF90 -free" LINK="$MPIF90" ' +buildopts += 'FOPTS="$FFLAGS -qopenmp" MOD_OPT="-module " C_PARAFLAG="$PARAFLAG" CC_COMP="$MPICXX" C_COMP="$MPICC" ' +buildopts += 'C_LINK="$MPICXX" C_OPTS="$CFLAGS -qopenmp" MKLPATH="$MKLROOT" LAPACKLIB="$LIBLAPACK" ' +buildopts += 'BLACSDIR="$BLACS_LIB_DIR" BLACS="$LIBBLACS" SCALAPACKLIB="$LIBSCALAPACK" ' +buildopts += 'FFTWINCLUDE="$FFTW_INC_DIR" FFTWLIB="$MKLROOT/lib/intel64/libfftw2xf_double_intel.a" ' + +# "all-flavors" cleans and compiles everything again +preinstallopts = 'sed -i "s/install: all-flavors/install: all/" Makefile && ' + +installopts = 'INSTDIR=%(installdir)s' + +sanity_check_paths = { + 'files': ['bin/' + prog + '.' + flavor + '.x' + for prog in ['epsilon', 'sigma', 'kernel', 'absorption', 'nonlinearoptics'] + for flavor in ['real', 'cplx']], + 'dirs': [] +} + +moduleclass = 'phys' From 2d8c701f3270602f9db0b3edb5cd4a4de7009159 Mon Sep 17 00:00:00 2001 From: Miguel Dias Costa Date: Tue, 28 Mar 2017 10:03:12 +0800 Subject: [PATCH 2/4] disable stdc-predef.h pre-include --- .../easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb index 21a5da275067..6db03e17eef7 100644 --- a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb +++ b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb @@ -21,8 +21,8 @@ prebuildopts = 'cp config/generic.mpi.linux.mk arch.mk && ' buildopts = 'all-flavors COMPFLAG=-DINTEL PARAFLAG="-DMPI -DOMP" DEBUGFLAG="" F90free="$MPIF90 -free" LINK="$MPIF90" ' buildopts += 'FOPTS="$FFLAGS -qopenmp" MOD_OPT="-module " C_PARAFLAG="$PARAFLAG" CC_COMP="$MPICXX" C_COMP="$MPICC" ' -buildopts += 'C_LINK="$MPICXX" C_OPTS="$CFLAGS -qopenmp" MKLPATH="$MKLROOT" LAPACKLIB="$LIBLAPACK" ' -buildopts += 'BLACSDIR="$BLACS_LIB_DIR" BLACS="$LIBBLACS" SCALAPACKLIB="$LIBSCALAPACK" ' +buildopts += 'FCPP="cpp -C -P -ffreestanding" C_LINK="$MPICXX" C_OPTS="$CFLAGS -qopenmp" MKLPATH="$MKLROOT" ' +buildopts += 'LAPACKLIB="$LIBLAPACK" BLACSDIR="$BLACS_LIB_DIR" BLACS="$LIBBLACS" SCALAPACKLIB="$LIBSCALAPACK" ' buildopts += 'FFTWINCLUDE="$FFTW_INC_DIR" FFTWLIB="$MKLROOT/lib/intel64/libfftw2xf_double_intel.a" ' # "all-flavors" cleans and compiles everything again From 61c407afe0e0c14abfcbb085a78030d4a1b6bf86 Mon Sep 17 00:00:00 2001 From: easybuild Date: Wed, 29 Mar 2017 08:58:45 +0800 Subject: [PATCH 3/4] remove -qopenmp and enable openmp toolchain option --- .../easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb index 6db03e17eef7..94e1cd433d58 100644 --- a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb +++ b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb @@ -9,7 +9,7 @@ description = """The BerkeleyGW Package is a set of computer codes that calculat nanostructures such as slabs, wires and molecules.""" toolchain = {'name': 'intel', 'version': '2017a'} -toolchainopts = {'usempi': True} +toolchainopts = {'usempi': True, 'openmp': True} source_urls = ['http://www.berkeleygw.org/releases/'] # requires registration sources = ['BGW-%(version)s.tar.gz'] @@ -21,7 +21,7 @@ prebuildopts = 'cp config/generic.mpi.linux.mk arch.mk && ' buildopts = 'all-flavors COMPFLAG=-DINTEL PARAFLAG="-DMPI -DOMP" DEBUGFLAG="" F90free="$MPIF90 -free" LINK="$MPIF90" ' buildopts += 'FOPTS="$FFLAGS -qopenmp" MOD_OPT="-module " C_PARAFLAG="$PARAFLAG" CC_COMP="$MPICXX" C_COMP="$MPICC" ' -buildopts += 'FCPP="cpp -C -P -ffreestanding" C_LINK="$MPICXX" C_OPTS="$CFLAGS -qopenmp" MKLPATH="$MKLROOT" ' +buildopts += 'FCPP="cpp -C -P -ffreestanding" C_LINK="$MPICXX" C_OPTS="$CFLAGS" MKLPATH="$MKLROOT" ' buildopts += 'LAPACKLIB="$LIBLAPACK" BLACSDIR="$BLACS_LIB_DIR" BLACS="$LIBBLACS" SCALAPACKLIB="$LIBSCALAPACK" ' buildopts += 'FFTWINCLUDE="$FFTW_INC_DIR" FFTWLIB="$MKLROOT/lib/intel64/libfftw2xf_double_intel.a" ' From e665b67632d148ef30590adec9b871b6cc74c9b1 Mon Sep 17 00:00:00 2001 From: easybuild Date: Wed, 29 Mar 2017 14:31:28 +0800 Subject: [PATCH 4/4] remove the other -qopenmp --- .../easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb index 94e1cd433d58..2eb57382c1cf 100644 --- a/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb +++ b/easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-1.2.0-intel-2017a.eb @@ -20,7 +20,7 @@ skipsteps = ['configure'] prebuildopts = 'cp config/generic.mpi.linux.mk arch.mk && ' buildopts = 'all-flavors COMPFLAG=-DINTEL PARAFLAG="-DMPI -DOMP" DEBUGFLAG="" F90free="$MPIF90 -free" LINK="$MPIF90" ' -buildopts += 'FOPTS="$FFLAGS -qopenmp" MOD_OPT="-module " C_PARAFLAG="$PARAFLAG" CC_COMP="$MPICXX" C_COMP="$MPICC" ' +buildopts += 'FOPTS="$FFLAGS" MOD_OPT="-module " C_PARAFLAG="$PARAFLAG" CC_COMP="$MPICXX" C_COMP="$MPICC" ' buildopts += 'FCPP="cpp -C -P -ffreestanding" C_LINK="$MPICXX" C_OPTS="$CFLAGS" MKLPATH="$MKLROOT" ' buildopts += 'LAPACKLIB="$LIBLAPACK" BLACSDIR="$BLACS_LIB_DIR" BLACS="$LIBBLACS" SCALAPACKLIB="$LIBSCALAPACK" ' buildopts += 'FFTWINCLUDE="$FFTW_INC_DIR" FFTWLIB="$MKLROOT/lib/intel64/libfftw2xf_double_intel.a" '