diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/exciting/package.py | 71 |
1 files changed, 53 insertions, 18 deletions
diff --git a/var/spack/repos/builtin/packages/exciting/package.py b/var/spack/repos/builtin/packages/exciting/package.py index bda6d87471..d04f9d2da5 100644 --- a/var/spack/repos/builtin/packages/exciting/package.py +++ b/var/spack/repos/builtin/packages/exciting/package.py @@ -17,7 +17,9 @@ class Exciting(MakefilePackage): homepage = "https://exciting-code.org/" url = "https://exciting.wdfiles.com/local--files/nitrogen-14/exciting.nitrogen-14.tar.gz" + git = "https://github.com/exciting/exciting.git" + version('oxygen', branch='oxygen_release', preferred=True) version('14', sha256='a7feaffdc23881d6c0737d2f79f94d9bf073e85ea358a57196d7f7618a0a3eff') # as-of-yet unpublished fix to version 14 @@ -35,72 +37,104 @@ class Exciting(MakefilePackage): depends_on('mkl', when='+mkl') depends_on('mpi', when='+mpi') depends_on('scalapack', when='+scalapack') - conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10') + # conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10') for __compiler in spack.compilers.supported_compilers(): if __compiler != 'intel': conflicts('%{0}'.format(__compiler), when='^mkl', - msg='MKL only works with the Intel compiler') + msg='Intel MKL only works with the Intel compiler') + conflicts('%{0}'.format(__compiler), when='^intel-mkl', + msg='Intel MKL only works with the Intel compiler') + conflicts('%{0}'.format(__compiler), when='^intel-mpi', + msg='Intel MPI only works with the Intel compiler') + + def patch(self): + """Fix bad logic in m_makespectrum.f90 for the Oxygen release + """ + if self.spec.satisfies('@oxygen'): + filter_file(' '.join(['if ((.not. input%xs%BSE%coupling) .and.', + 'input%xs%BSE%chibar0) then']), + ' '.join(['if ((.not. input%xs%BSE%coupling)', + '.and. (.not. input%xs%BSE%chibar0)) then']), + 'src/src_xs/m_makespectrum.f90', string=True) def edit(self, spec, prefix): opts = {} - opts['BUILDSMP'] = 'true' - opts['F90_OPTS'] = '-cpp ' - opts['F77_OPTS'] = '-cpp -O3 ' + opts['FCCPP'] = 'cpp' + opts['F90_OPTS'] = '-O3' + opts['F77_OPTS'] = '-O3' opts['CPP_ON_OPTS'] = '-cpp -DXS -DISO -DLIBXC' opts['LIB_ARP'] = 'libarpack.a' opts['F90'] = spack_fc opts['F77'] = spack_f77 if '+omp' in spec: - opts['LDFLAGS'] = self.compiler.openmp_flag + ' -DUSEOMP' - opts['F90_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP' - opts['F77_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP' + opts['SMPF90_OPTS'] = self.compiler.openmp_flag + ' -DUSEOMP' + opts['SMPF77_OPTS'] = self.compiler.openmp_flag + ' -DUSEOMP' + else: + opts['BUILDSMP'] = 'false' + if '%intel' in spec: - opts['F90_OPTS'] += ' -O3 -cpp -ip -unroll -scalar_rep ' + opts['F90_OPTS'] += ' -cpp -ip -unroll -scalar_rep ' opts['CPP_ON_OPTS'] += ' -DIFORT -DFFTW' if '%gcc' in spec: - opts['F90_OPTS'] += '-O3 -march=native -ffree-line-length-0' + opts['F90_OPTS'] += ' -march=native -ffree-line-length-0' + if '%gcc@10:' in spec: + # The INSTALL file says this will fix the GCC@10 issues + opts['F90_OPTS'] += ' -fallow-argument-mismatch' + opts['F77_OPTS'] += ' -fallow-argument-mismatch' filter_file('FCFLAGS = @FCFLAGS@', ' '.join(['FCFLAGS = @FCFLAGS@', '-cpp', self.compiler.openmp_flag]), 'src/libXC/src/Makefile.in') if '+mkl' in spec: - if '%intel' in spec: - opts['LIB_LPK'] = '-mkl=parallel' + opts['LIB_LPK'] = '-mkl=parallel' opts['INC_MKL'] = spec['mkl'].headers.include_flags opts['LIB_MKL'] = spec['mkl'].libs.ld_flags + opts['F90_OPTS'] += spec['mkl'].headers.include_flags else: opts['LIB_LPK'] = ' '.join([spec['lapack'].libs.ld_flags, spec['blas'].libs.ld_flags, self.compiler.openmp_flag]) + + if '+omp' in spec: + opts['BUILDSMP'] = 'true' + if '+mpi' in spec: opts['BUILDMPI'] = 'true' opts['MPIF90'] = spec['mpi'].mpifc - opts['MPIF90_CPP_OPTS'] = self.compiler.openmp_flag - opts['MPIF90_CPP_OPTS'] += ' -DMPI -DMPIRHO -DMPISEC ' + opts['MPIF90_CPP_OPTS'] = '-DMPI -DMPIRHO -DMPISEC' opts['MPIF90_OPTS'] = ' '.join(['$(F90_OPTS)', '$(CPP_ON_OPTS) ' '$(MPIF90_CPP_OPTS)']) opts['MPIF90MT'] = '$(MPIF90)' + + if '+omp' in spec: + opts['BUILDMPISMP'] = 'true' + opts['SMPF90_OPTS'] = self.compiler.openmp_flag + ' -DUSEOMP' + opts['SMPF77_OPTS'] = opts['SMPF90_OPTS'] + opts['SMP_LIBS'] = '' + else: opts['BUILDMPI'] = 'false' - if '+scalapack' in spec: opts['LIB_SCLPK'] = spec['scalapack'].libs.ld_flags - opts['LIB_SCLPK'] += ' ' + self.compiler.openmp_flag opts['CPP_SCLPK'] = ' -DSCAL ' - opts['LIBS_MPI'] = '$(LIB_SCLPK)' + opts['MPI_LIBS'] = '$(LIB_SCLPK)' opts['MPIF90_CPP_OPTS'] += ' $(CPP_SCLPK) ' opts['USE_SYS_LAPACK'] = 'true' opts['LIB_FFT'] = 'fftlib.a' opts['LIB_BZINT'] = 'libbzint.a' opts['LIBS'] = '$(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)' + + if '+mpi' not in spec or '+omp' not in spec: + opts['BUILDMPISMP'] = 'false' + # Write the build/make.inc file with open('build/make.inc', 'a') as inc: for key in opts: inc.write('{0} = {1}\n'.format(key, opts[key])) def install(self, spec, prefix): - install_tree('bin', prefix) + install_tree('bin', prefix.bin) install_tree('species', prefix.species) install_tree('tools', prefix.tools) @@ -114,6 +148,7 @@ class Exciting(MakefilePackage): env.set('EXCITINGCONVERT', self.prefix.xml.inputfileconverter) env.set('TIMEFORMAT', ' Elapsed time = %0lR') env.set('WRITEMINMAX', '1') + env.set('USE_SYS_LAPACK', 'true') env.append_path('PYTHONPATH', self.prefix.tools.stm) env.append_path('PATH', self.prefix.tools) env.append_path('PATH', self.prefix) |