new package: berkeleygw (#21455)

1 files changed, 220 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/berkeleygw/package.py b/var/spack/repos/builtin/packages/berkeleygw/package.py
new file mode 100644
index 0000000000..b1cf9397f8
--- /dev/null
+++ b/var/spack/repos/builtin/packages/berkeleygw/package.py
@@ -0,0 +1,220 @@
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack import *
+
+
+class Berkeleygw(MakefilePackage):
+    """BerkeleyGW is a many-body perturbation theory code for excited states,
+    using the GW method and the GW plus Bethe-Salpeter equation (GW-BSE) method
+    to solve respectively for quasiparticle excitations and optical properties of
+    materials."""
+
+    homepage = "https://berkeleygw.org"
+
+    version('3.0.1',
+            '7d8c2cc1ee679afb48efbdd676689d4d537226b50e13a049dbcb052aaaf3654f',
+            url='https://berkeley.box.com/shared/static/m1dgnhiemo47lhxczrn6si71bwxoxor8.gz',
+            expand=False)
+    version('3.0',
+            'ab411acead5e979fd42b8d298dbb0a12ce152e7be9eee0bb87e9e5a06a638e2a',
+            url='https://berkeley.box.com/shared/static/lp6hj4kxr459l5a6t05qfuzl2ucyo03q.gz',
+            expand=False)
+    version('2.1',
+            '31f3b643dd937350c3866338321d675d4a1b1f54c730b43ad74ae67e75a9e6f2',
+            url='https://berkeley.box.com/shared/static/ze3azi5vlyw7hpwvl9i5f82kaiid6g0x.gz',
+            expand=False)
+
+    variant('mpi', default=True, description='Builds with MPI support')
+    variant('elpa', default=True, description='Build with ELPA support')
+    variant('python', default=False, description='Build with Python support')
+    variant('openmp', default=True, description='Build with OpenMP support')
+    variant('scalapack', default=True, description='Build with ScaLAPACK support')
+    variant('hdf5', default=True, description='Builds with HDF5 support')
+    variant('debug', default=False, description='Builds with DEBUG flag')
+    variant('verbose', default=False, description='Builds with VERBOSE flag')
+
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('scalapack')
+    depends_on('mpi', when='+mpi')
+    depends_on('hdf5+fortran+hl', when='+hdf5~mpi')
+    depends_on('hdf5+fortran+hl+mpi', when='+hdf5+mpi')
+    depends_on('scalapack', when='+scalapack+mpi')
+    depends_on('elpa+openmp', when='+elpa+openmp')
+    depends_on('elpa~openmp', when='+elpa~openmp')
+    depends_on('fftw-api@3+openmp', when='+openmp')
+    depends_on('fftw-api@3~openmp', when='~openmp')
+
+    depends_on('python@:2', type=('build', 'run'), when='+python')
+    depends_on('py-numpy@:1.16', type=('build', 'run'), when='+python')
+    depends_on('py-setuptools@:44', type=('build', 'run'), when='+python')
+    depends_on('py-h5py@:2', type=('build', 'run'), when='+hdf5+python')
+
+    depends_on('perl', type='test')
+
+    conflicts(
+        '+scalapack',
+        when='~mpi',
+        msg='scalapack is a parallel library and needs MPI support'
+    )
+
+    conflicts(
+        '+elpa',
+        when='~mpi',
+        msg='elpa is a parallel library and needs MPI support'
+    )
+
+    # the concretizer is selecting non threaded versions of fftw and openblas
+    # even though +openmp is set... as a workaround, the conflicts below force
+    # the user to spec ^fftw+openmp ^openblas threads=openmp
+    # but this may also happen for other providers of fftw and blas...
+    conflicts('^fftw~openmp', when='+openmp')
+    conflicts('^openblas threads=none', when='+openmp')
+    conflicts('^openblas threads=pthreads', when='+openmp')
+
+    parallel = False
+
+    def edit(self, spec, prefix):
+        # archive is a tar file, despite the .gz expension
+        tar = which('tar')
+        tar('-x', '-f', self.stage.archive_file, '--strip-components=1')
+
+        # get generic arch.mk template
+        copy(join_path(self.stage.source_path, 'config', 'generic.mpi.linux.mk'),
+             'arch.mk')
+
+        if self.version == Version('2.1'):
+            # don't try to install missing file
+            filter_file('install manual.html', '#install manual.html', 'Makefile')
+
+        # don't rebuild in the install and test steps
+        filter_file('install: all', 'install:', 'Makefile')
+        filter_file('check: all', 'check:', 'Makefile')
+
+        # use parallelization in tests
+        filter_file(r'cd testsuite \&\& \$\(MAKE\) check$',
+                    'cd testsuite && $(MAKE) check-parallel',
+                    'Makefile')
+
+        # remove stack ulimit in order to run openmp tests
+        filter_file(r'function run_testsuite\(\) {',
+                    'function run_testsuite() {\nulimit -s unlimited',
+                    'testsuite/run_testsuite.sh')
+
+    def setup_build_environment(self, env):
+        if self.run_tests:
+            env.set('OMP_NUM_THREADS', '2')
+            env.set('BGW_TEST_MPI_NPROCS', '2')
+
+    def build(self, spec, prefix):
+
+        buildopts = []
+        paraflags = []
+
+        if '+mpi' in spec:
+            paraflags.append('-DMPI')
+
+        if '+openmp' in spec:
+            paraflags.append('-DOMP')
+            spec.compiler_flags['fflags'].append(self.compiler.openmp_flag)
+
+        buildopts.append('C_PARAFLAG=-DPARA')
+        buildopts.append('PARAFLAG=%s' % ' '.join(paraflags))
+
+        debugflag = ""
+        if '+debug' in spec:
+            debugflag += "-DDEBUG "
+        if '+verbose' in spec:
+            debugflag += "-DVERBOSE "
+        buildopts.append('DEBUGFLAG=%s' % debugflag)
+
+        buildopts.append('LINK=%s' % spec['mpi'].mpifc)
+        buildopts.append('C_LINK=%s' % spec['mpi'].mpicxx)
+
+        buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
+        buildopts.append('C_OPTS=%s' % ' '.join(spec.compiler_flags['cflags']))
+
+        mathflags = []
+
+        mathflags.append('-DUSEFFTW3')
+        buildopts.append('FFTWINCLUDE=%s' % spec['fftw-api'].prefix.include)
+        fftwspec = spec['fftw-api:openmp' if '+openmp' in spec else 'fftw-api']
+        buildopts.append('FFTWLIB=%s' % fftwspec.libs.ld_flags)
+
+        buildopts.append('LAPACKLIB=%s' % spec['lapack'].libs.ld_flags)
+
+        if '+scalapack' in spec:
+            mathflags.append('-DUSESCALAPACK')
+            buildopts.append('SCALAPACKLIB=%s' % spec['scalapack'].libs.ld_flags)
+
+        if spec.satisfies('%intel'):
+            buildopts.append('COMPFLAG=-DINTEL')
+            buildopts.append('MOD_OPT=-module ')
+            buildopts.append('F90free=%s -free' % spec['mpi'].mpifc)
+            buildopts.append('FCPP=cpp -C -P -ffreestanding')
+            buildopts.append('C_COMP=%s' % spec['mpi'].mpicc)
+            buildopts.append('CC_COMP=%s' % spec['mpi'].mpicxx)
+            buildopts.append('BLACSDIR=%s' % spec['scalapack'].libs)
+            buildopts.append('BLACS=%s' % spec['scalapack'].libs.ld_flags)
+            buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
+        elif spec.satisfies('%gcc'):
+            c_flags = '-std=c99'
+            cxx_flags = '-std=c++0x'
+            f90_flags = "-ffree-form -ffree-line-length-none -fno-second-underscore"
+            if spec.satisfies('%gcc@10:'):
+                c_flags += ' -fcommon'
+                cxx_flags += ' -fcommon'
+                f90_flags += ' -fallow-argument-mismatch'
+            buildopts.append('COMPFLAG=-DGNU')
+            buildopts.append('MOD_OPT=-J ')
+            buildopts.append('F90free=%s %s' % (spec['mpi'].mpifc, f90_flags))
+            buildopts.append('FCPP=cpp -C -nostdinc')
+            buildopts.append('C_COMP=%s %s' % (spec['mpi'].mpicc, c_flags))
+            buildopts.append('CC_COMP=%s %s' % (spec['mpi'].mpicxx, cxx_flags))
+            buildopts.append('FOPTS=%s' % ' '.join(spec.compiler_flags['fflags']))
+        elif spec.satisfies('%fj'):
+            c_flags = '-std=c99'
+            cxx_flags = '-std=c++0x'
+            f90_flags = "-Free"
+            buildopts.append('COMPFLAG=')
+            buildopts.append('MOD_OPT=-module ')
+            buildopts.append('F90free=%s %s' % (spec['mpi'].mpifc, f90_flags))
+            buildopts.append('FCPP=cpp -C -nostdinc')
+            buildopts.append('C_COMP=%s %s' % (spec['mpi'].mpicc, c_flags))
+            buildopts.append('CC_COMP=%s %s' % (spec['mpi'].mpicxx, cxx_flags))
+            buildopts.append('FOPTS=-Kfast -Knotemparraystack %s' %
+                             ' '.join(spec.compiler_flags['fflags']))
+        else:
+            raise InstallError("Spack does not yet have support for building "
+                               "BerkeleyGW with compiler %s" % spec.compiler)
+
+        if '+hdf5' in spec:
+            mathflags.append('-DHDF5')
+            buildopts.append('HDF5INCLUDE=%s' % spec['hdf5'].prefix.include)
+            buildopts.append('HDF5LIB=%s' % spec['hdf5:hl,fortran'].libs.ld_flags)
+
+        if '+elpa' in spec:
+            mathflags.append('-DUSEELPA')
+            elpa = spec['elpa']
+
+            if '+openmp' in spec:
+                elpa_suffix = '_openmp'
+            else:
+                elpa_suffix = ''
+
+            elpa_incdir = elpa.headers.directories[0]
+            elpa_libs = join_path(elpa.libs.directories[0],
+                                  'libelpa%s.%s' % (elpa_suffix, dso_suffix))
+
+            buildopts.append('ELPALIB=%s' % elpa_libs)
+            buildopts.append('ELPAINCLUDE=%s' % join_path(elpa_incdir, 'modules'))
+
+        buildopts.append('MATHFLAG=%s' % ' '.join(mathflags))
+
+        make('all-flavors', *buildopts)
+
+    def install(self, spec, prefix):
+        make('install', 'INSTDIR=%s' % prefix)