scalapack = True platform_id = os.environ['CPU_ARCH'] + '-el7' # Convert static library specs from EasyBuild to GPAW def static_eblibs_to_gpawlibs(lib_specs): return [libfile[3:-2] for libfile in os.getenv(lib_specs).split(',')] # Clean out any autodetected things, we only want the EasyBuild # definitions to be used. libraries = [] mpi_libraries = [] include_dirs = [] # Use Intel MKL # XXX removing _intel libraries += ['mkl_intel_lp64','mkl_sequential','mkl_core'] # Use ScaLAPACK: # Warning! At least scalapack 2.0.1 is required! # See https://trac.fysik.dtu.dk/projects/gpaw/ticket/230 # Use EasyBuild scalapack from the active toolchain if scalapack: mpi_libraries += ['mkl_scalapack_lp64','mkl_blacs_intelmpi_lp64'] mpi_define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')] mpi_define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')] # LibXC: # Use EasyBuild libxc libxc = os.getenv('EBROOTLIBXC') if libxc: include_dirs.append(os.path.join(libxc, 'include')) libraries.append('xc') library_dirs = os.getenv('LD_LIBRARY_PATH').split(':') # libvdwxc: # Use EasyBuild libvdwxc # This will only work with the foss toolchain. #libvdwxc = os.getenv('EBROOTLIBVDWXC') #libvdwxc = '/home/niflheim/schiotz/easybuild_experimental/broadwell/software/libvdwxc/0.3.2-intel-2018b' libvdwxc = '/home/niflheim/askhl/install/libvdwxc-intel' J = os.path.join include_dirs += [J(libvdwxc, 'include')] library_dirs += [J(libvdwxc, 'lib')] #libraries.append('vdwxc') include_dirs += ['/home/niflheim/askhl/install/fftw-3.3.8-intel/include'] library_dirs += ['/home/niflheim/askhl/install/fftw-3.3.8-intel/lib'] # ['fftw3xc_intel', 'mkl_intel_lp64', 'mkl_sequential', 'mkl_core', 'xc', 'vdwxc'] libraries = ['vdwxc', 'fftw3_mpi', #'fftw3_threads', 'fftw3'] + libraries #sdkfj #if libvdwxc: # include_dirs.append(os.path.join(libvdwxc, 'include')) # libraries.append('vdwxc') # Now add a EasyBuild "cover-all-bases" library_dirs # Build separate gpaw-python mpicompiler = 'mpiicc' mpilinker = mpicompiler print(libraries) for thedir in sorted(library_dirs): print(thedir) #print(library_dirs) #sdfkj