Add the 'exciting' package. (#20060)
* Add the 'exciting' package. Version 14 (latest available) is defined. An as-of-yet unpublished patch (dfgather.patch) from the developers is also included. * fixed flake8 errors (I *thought* I had already gotten them! OOPS!) * Update var/spack/repos/builtin/packages/exciting/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * fixed install method to just do the install, and no build method is needed. * *Actually* added the lapack dependency! * removed variant from blas dependency Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
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27
var/spack/repos/builtin/packages/exciting/dfgather.patch
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27
var/spack/repos/builtin/packages/exciting/dfgather.patch
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@ -0,0 +1,27 @@
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--- dfgather.F90_old 2020-09-16 17:19:18.000000000 -0600
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+++ dfgather.F90 2020-09-16 17:19:21.000000000 -0600
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@@ -27,6 +27,11 @@
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! loop over q-points
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Do iq = 1, nqpt
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tq0 = tqgamma (iq)
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+
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+ call genfilname(basename='X0', bzsampl=bzsampl,&
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+ & acont=input%xs%tddft%acont, nar= .not. input%xs%tddft%aresdf,&
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+ & tord=input%xs%tddft%torddf, markfxcbse=tfxcbse, iqmt=iq, filnam=fnchi0)
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+
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! calculate k+q and G+k+q related variables
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Call init1offs (qvkloff(1, iq))
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! size of local field effects
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@@ -54,6 +59,12 @@
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call mpi_bcast(chi0hd,3*3,MPI_DOUBLE_COMPLEX,iproc,mpi_comm_world,ierr)
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#endif
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if(rank.eq.0.or.(firstinnode.and. .not.input%sharedfs))then
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+ if (iw == wpari) then
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+ print *, 'procs=', procs
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+ print *, 'rank=', rank
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+ print *, 'iq=', iq, '/', nqpt
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+ print *, 'fnchi0=',trim(fnchi0)
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+ end if
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Call putx0 (tq0, iq, iw, trim(fnchi0), '', chi0, chi0wg, &
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& chi0hd)
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endif
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117
var/spack/repos/builtin/packages/exciting/package.py
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117
var/spack/repos/builtin/packages/exciting/package.py
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@ -0,0 +1,117 @@
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# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class Exciting(MakefilePackage):
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"""
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exciting is a full-potential all-electron density-functional-theory package
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implementing the families of linearized augmented planewave methods. It can
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be applied to all kinds of materials, irrespective of the atomic species in
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volved, and also allows for exploring the physics of core electrons. A
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particular focus are excited states within many-body perturbation theory.
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"""
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homepage = "http://exciting-code.org/"
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url = "http://exciting.wdfiles.com/local--files/nitrogen-14/exciting.nitrogen-14.tar.gz"
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version('14', sha256='a7feaffdc23881d6c0737d2f79f94d9bf073e85ea358a57196d7f7618a0a3eff')
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# as-of-yet unpublished fix to version 14
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patch('dfgather.patch', when='@14', working_dir='src/src_xs', level=0)
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variant('mpi', default=False, description='Use MPI')
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variant('mkl', default=False, description='Use MKL')
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variant('omp', default=True, description='Use OpenMP')
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variant('scalapack', default=False, description='Use ScaLAPACK')
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw', when='~mkl')
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depends_on('mkl', when='+mkl')
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depends_on('mpi', when='+mpi')
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depends_on('scalapack', when='+scalapack')
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conflicts('%gcc@10:', msg='exciting cannot be built with GCC 10')
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for __compiler in spack.compilers.supported_compilers():
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if __compiler != 'intel':
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conflicts('%{0}'.format(__compiler), when='^mkl',
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msg='MKL only works with the Intel compiler')
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def edit(self, spec, prefix):
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opts = {}
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opts['BUILDSMP'] = 'true'
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opts['F90_OPTS'] = '-cpp '
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opts['F77_OPTS'] = '-cpp -O3 '
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opts['CPP_ON_OPTS'] = '-cpp -DXS -DISO -DLIBXC'
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opts['LIB_ARP'] = 'libarpack.a'
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opts['F90'] = spack_fc
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opts['F77'] = spack_f77
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if '+omp' in spec:
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opts['LDFLAGS'] = self.compiler.openmp_flag + ' -DUSEOMP'
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opts['F90_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP'
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opts['F77_OPTS'] += self.compiler.openmp_flag + ' -DUSEOMP'
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if '%intel' in spec:
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opts['F90_OPTS'] += ' -O3 -cpp -ip -unroll -scalar_rep '
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opts['CPP_ON_OPTS'] += ' -DIFORT -DFFTW'
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if '%gcc' in spec:
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opts['F90_OPTS'] += '-O3 -march=native -ffree-line-length-0'
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filter_file('FCFLAGS = @FCFLAGS@',
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' '.join(['FCFLAGS = @FCFLAGS@', '-cpp',
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self.compiler.openmp_flag]),
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'src/libXC/src/Makefile.in')
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if '+mkl' in spec:
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if '%intel' in spec:
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opts['LIB_LPK'] = '-mkl=parallel'
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opts['INC_MKL'] = spec['mkl'].headers.include_flags
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opts['LIB_MKL'] = spec['mkl'].libs.ld_flags
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else:
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opts['LIB_LPK'] = ' '.join([spec['lapack'].libs.ld_flags,
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spec['blas'].libs.ld_flags,
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self.compiler.openmp_flag])
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if '+mpi' in spec:
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opts['BUILDMPI'] = 'true'
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opts['MPIF90'] = spec['mpi'].mpifc
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opts['MPIF90_CPP_OPTS'] = self.compiler.openmp_flag
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opts['MPIF90_CPP_OPTS'] += ' -DMPI -DMPIRHO -DMPISEC '
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opts['MPIF90_OPTS'] = ' '.join(['$(F90_OPTS)', '$(CPP_ON_OPTS) '
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'$(MPIF90_CPP_OPTS)'])
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opts['MPIF90MT'] = '$(MPIF90)'
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else:
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opts['BUILDMPI'] = 'false'
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if '+scalapack' in spec:
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opts['LIB_SCLPK'] = spec['scalapack'].libs.ld_flags
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opts['LIB_SCLPK'] += ' ' + self.compiler.openmp_flag
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opts['CPP_SCLPK'] = ' -DSCAL '
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opts['LIBS_MPI'] = '$(LIB_SCLPK)'
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opts['MPIF90_CPP_OPTS'] += ' $(CPP_SCLPK) '
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opts['USE_SYS_LAPACK'] = 'true'
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opts['LIB_FFT'] = 'fftlib.a'
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opts['LIB_BZINT'] = 'libbzint.a'
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opts['LIBS'] = '$(LIB_ARP) $(LIB_LPK) $(LIB_FFT) $(LIB_BZINT)'
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with open('build/make.inc', 'a') as inc:
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for key in opts:
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inc.write('{0} = {1}\n'.format(key, opts[key]))
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def install(self, spec, prefix):
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install_tree('bin', prefix)
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install_tree('species', prefix.species)
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install_tree('tools', prefix.tools)
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def setup_run_environment(self, env):
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env.set('WNHOME', self.prefix)
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env.set('EXCITINGROOT', self.prefix)
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env.set('EXCITINGBIN', self.prefix.bin)
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env.set('EXCITINGTOOLS', self.prefix.tools)
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env.set('EXCITINGSTM', self.prefix.tools.stm)
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env.set('EXCITINGVISUAL', self.prefix.xml.visualizationtemplates)
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env.set('EXCITINGCONVERT', self.prefix.xml.inputfileconverter)
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env.set('TIMEFORMAT', ' Elapsed time = %0lR')
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env.set('WRITEMINMAX', '1')
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env.append_path('PYTHONPATH', self.prefix.tools.stm)
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env.append_path('PATH', self.prefix.tools)
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env.append_path('PATH', self.prefix)
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env.append_path('PATH', self.prefix.tools.stm)
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