diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nlcglib/package.py | 64 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/q-e-sirius/package.py | 317 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/sirius/package.py | 22 |
3 files changed, 399 insertions, 4 deletions
diff --git a/var/spack/repos/builtin/packages/nlcglib/package.py b/var/spack/repos/builtin/packages/nlcglib/package.py new file mode 100644 index 0000000000..af001a6bd6 --- /dev/null +++ b/var/spack/repos/builtin/packages/nlcglib/package.py @@ -0,0 +1,64 @@ +# Copyright 2013-2020 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 Nlcglib(CMakePackage, CudaPackage): + """Nonlinear CG methods for wave-function optimization in DFT.""" + + homepage = "https://github.com/simonpintarelli/nlcglib" + git = "https://github.com/simonpintarelli/nlcglib.git" + url = "https://github.com/simonpintarelli/nlcglib/archive/v0.9.tar.gz" + + maintainers = ['simonpintarelli'] + + version('master', branch='master') + version('develop', branch='develop') + + version('0.9', sha256='8d5bc6b85ee714fb3d6480f767e7f43e5e7d569116cf60e48f533a7f50a37a08') + + variant('wrapper', default=False, + description='Use nvcc-wrapper for CUDA build') + variant('openmp', default=False) + variant('build_type', default='Release', + description='CMake build type', + values=('Debug', 'Release', 'RelWithDebInfo')) + + depends_on('lapack') + depends_on('kokkos +cuda~cuda_relocatable_device_code+cuda_lambda') + depends_on('kokkos-nvcc-wrapper', when='+wrapper') + depends_on('kokkos +cuda~cuda_relocatable_device_code+cuda_lambda+wrapper', when='+wrapper') + depends_on("cmake@3.15:", type='build') + depends_on('kokkos+cuda~cuda_relocatable_device_code+cuda_lambda+openmp+wrapper', when='+openmp+wrapper') + + def cmake_args(self): + options = [] + + if '+openmp' in self.spec: + options.append('-DUSE_OPENMP=On') + else: + options.append('-DUSE_OPENMP=Off') + if self.spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']: + options.append('-DLAPACK_VENDOR=MKL') + elif self.spec['blas'].name in ['openblas']: + options.append('-DLAPACK_VENDOR=OpenBLAS') + else: + raise Exception('blas/lapack must be either openblas or mkl.') + + options.append('-DBUILD_TESTS=OFF') + + if '+wrapper' in self.spec: + options.append('-DCMAKE_CXX_COMPILER=%s' % + self.spec['kokkos-nvcc-wrapper'].kokkos_cxx) + + if '+cuda' in self.spec: + cuda_arch = self.spec.variants['cuda_arch'].value + if cuda_arch[0] != 'none': + options += [ + '-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(cuda_arch[0]) + ] + + return options diff --git a/var/spack/repos/builtin/packages/q-e-sirius/package.py b/var/spack/repos/builtin/packages/q-e-sirius/package.py new file mode 100644 index 0000000000..7eed92f5d4 --- /dev/null +++ b/var/spack/repos/builtin/packages/q-e-sirius/package.py @@ -0,0 +1,317 @@ +# Copyright 2013-2020 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) +# adapted from official quantum espresso package + +import glob +import os.path + +from spack import * + + +class QESirius(Package): + """SIRIUS enabled fork of QuantumESPRESSO. """ + + homepage = 'https://github.com/electronic-structure/q-e-sirius/' + url = 'https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz' + git = 'https://github.com/electronic-structure/q-e-sirius.git' + + maintainers = ['simonpintarelli'] + + version('develop', branch='ristretto') + + version('6.5-rc2-sirius', sha256='460b678406eec36e4ee828c027929cf8720c3965a85c20084c53398b123c9ae9') + version('6.5-rc3-sirius', sha256='1bfb8c1bba815b5ab2d733f51a8f9aa7b079f2859e6f14e4dcda708ebf172b02') + version('6.5-rc4-sirius', sha256='be5529d65e4b301d6a6d1235e8d88277171c1732768bf1cf0c7fdeae154c79f1') + + variant('mpi', default=True, description='Builds with mpi support') + variant('openmp', default=True, description='Enables openMP support') + variant('scalapack', default=True, description='Enables scalapack support') + variant('elpa', default=False, description='Uses elpa as an eigenvalue solver') + + # Support for HDF5 has been added starting in version 6.1.0 and is + # still experimental, therefore we default to False for the variant + variant( + 'hdf5', default='none', description='Builds with HDF5 support', + values=('parallel', 'serial', 'none'), multi=False + ) + + # Enables building Electron-phonon Wannier 'epw.x' executable + # http://epw.org.uk/Main/About + variant('epw', default=False, + description='Builds Electron-phonon Wannier executable') + + # Apply upstream patches by default. Variant useful for 3rd party + # patches which are incompatible with upstream patches + desc = 'Apply recommended upstream patches. May need to be set ' + desc += 'to False for third party patches or plugins' + variant('patch', default=True, description=desc) + + # QMCPACK converter patch + # https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso + variant('qmcpack', default=False, + description='Build QE-to-QMCPACK wave function converter') + + # Dependencies + depends_on('blas') + depends_on('lapack') + depends_on('fftw-api@3') + depends_on('sirius+fortran') + depends_on('mpi', when='+mpi') + depends_on('scalapack', when='+scalapack+mpi') + depends_on('elpa+openmp', when='+elpa+openmp') + depends_on('elpa~openmp', when='+elpa~openmp') + # Versions of HDF5 prior to 1.8.16 lead to QE runtime errors + depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel') + depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial') + depends_on('hdf5', when='+qmcpack') + # TODO: enable building EPW when ~mpi + depends_on('mpi', when='+epw') + + # CONFLICTS SECTION + # Omitted for now due to concretizer bug + # MKL with 64-bit integers not supported. + # conflicts( + # '^mkl+ilp64', + # msg='Quantum ESPRESSO does not support MKL 64-bit integer variant' + # ) + + # We can't ask for scalapack or elpa if we don't want MPI + 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' + ) + + # HDF5 support introduced in 6.1.0, but the configure had some limitations. + # In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack + # package for the default variant. This is only for hdf5=parallel variant. + # Support, for hdf5=serial was introduced in 6.4.1 but required a patch + # for the serial (no MPI) case. This patch was to work around an issue + # that only manifested itself inside the Spack environment. + conflicts( + 'hdf5=parallel', + when='@:6.0', + msg='parallel HDF5 support only in QE 6.1.0 and later' + ) + + conflicts( + 'hdf5=serial', + when='@:6.4.0', + msg='serial HDF5 support only in QE 6.4.1 and later' + ) + + conflicts( + 'hdf5=parallel', + when='~mpi', + msg='parallel HDF5 requires MPI support' + ) + + # Elpa is formally supported by @:5.4.0, but QE configure searches + # for it in the wrong folders (or tries to download it within + # the build directory). Instead of patching Elpa to provide the + # folder QE expects as a link, we issue a conflict here. + conflicts('+elpa', when='@:5.4.0') + + # Some QMCPACK converters are incompatible with upstream patches. + # HDF5 is a hard requirement. Need to do two HDF5 cases explicitly + # since Spack lacks support for expressing NOT operation. + conflicts( + '@6.4+patch', + when='+qmcpack', + msg='QE-to-QMCPACK wave function converter requires ' + 'deactivatation of upstream patches' + ) + conflicts( + '@6.3:6.4.0 hdf5=serial', + when='+qmcpack', + msg='QE-to-QMCPACK wave function converter only ' + 'supported with parallel HDF5' + ) + conflicts( + 'hdf5=none', + when='+qmcpack', + msg='QE-to-QMCPACK wave function converter requires HDF5' + ) + + # The first version of Q-E to feature integrated EPW is 6.0.0, + # as per http://epw.org.uk/Main/DownloadAndInstall . + # Complain if trying to install a version older than this. + conflicts('+epw', when='@:5', + msg='EPW only available from version 6.0.0 and on') + + # Below goes some constraints as shown in the link above. + # Constraints may be relaxed as successful reports + # of different compiler+mpi combinations arrive + + # TODO: enable building EPW when ~mpi + conflicts('+epw', when='~mpi', msg='EPW needs MPI') + + # EPW doesn't gets along well with OpenMPI 2.x.x + conflicts('+epw', when='^openmpi@2.0.0:2.999.999', + msg='OpenMPI version incompatible with EPW') + + # EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7 + conflicts('+epw', when='^openmpi@1.10.7%pgi@17.0:17.12', + msg='PGI+OpenMPI version combo incompatible with EPW') + + # Spurious problems running in parallel the Makefile + # generated by the configure + parallel = False + + def install(self, spec, prefix): + + prefix_path = prefix.bin if '@:5.4.0' in spec else prefix + options = ['-prefix={0}'.format(prefix_path)] + + sirius = spec['sirius'] + + options.append('LIBS={0}'.format(sirius.libs[0])) + options.append('LD_LIBS={0}'.format(sirius.libs[0])) + + options.append('--disable-xml') + + # QE autoconf compiler variables has some limitations: + # 1. There is no explicit MPICC variable so we must re-purpose + # CC for the case of MPI. + # 2. F90 variable is set to be consistent with MPIF90 wrapper + # 3. If an absolute path for F90 is set, the build system breaks. + # + # Thus, due to 2. and 3. the F90 variable is not explictly set + # because it would be mostly pointless and could lead to erroneous + # behaviour. + if '+mpi' in spec: + mpi = spec['mpi'] + options.append('--enable-parallel=yes') + options.append('MPIF90={0}'.format(mpi.mpifc)) + options.append('CC={0}'.format(mpi.mpicc)) + else: + options.append('--enable-parallel=no') + options.append('CC={0}'.format(spack_cc)) + + options.append('F77={0}'.format(spack_f77)) + options.append('F90={0}'.format(spack_fc)) + + header_dir = sirius.headers.directories[0] + f90flags = 'F90FLAGS=-cpp -I {0}/sirius'.format(header_dir) + + if self.spec.satisfies('%gcc@10:'): + f90flags += '-fallow-argument-mismatch' + + options.append(f90flags) + + if '+openmp' in spec: + options.append('--enable-openmp') + + # QE external BLAS, FFT, SCALAPACK detection is a bit tricky. + # More predictable to pass in the correct link line to QE. + # If external detection of BLAS, LAPACK and FFT fails, QE + # is supposed to revert to internal versions of these libraries + # instead -- but more likely it will pickup versions of these + # libraries found in its the system path, e.g. Red Hat or + # Ubuntu's FFTW3 package. + + # FFT + # FFT detection gets derailed if you pass into the CPPFLAGS, instead + # you need to pass it in the FFTW_INCLUDE and FFT_LIBS directory. + # QE supports an internal FFTW2, but only an external FFTW3 interface. + + if '^mkl' in spec: + # A seperate FFT library is not needed when linking against MKL + options.append( + 'FFTW_INCLUDE={0}'.format(join_path(env['MKLROOT'], + 'include/fftw'))) + if '^fftw@3:' in spec: + fftw_prefix = spec['fftw'].prefix + options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include)) + fftw_ld_flags = spec['fftw'].libs.ld_flags + options.append('FFT_LIBS={0}'.format(fftw_ld_flags)) + + # External BLAS and LAPACK requires the correct link line into + # BLAS_LIBS, do no use LAPACK_LIBS as the autoconf scripts indicate + # that this variable is largely ignored/obsolete. + + # For many Spack packages, lapack.libs = blas.libs, hence it will + # appear twice in in link line but this is harmless + lapack_blas = spec['lapack'].libs + spec['blas'].libs + + # qe-6.5 fails to detect MKL for FFT if BLAS_LIBS is set due to + # an unfortunate upsteam change in their autoconf/configure: + # - qe-6.5/install/m4/x_ac_qe_blas.m4 only sets 'have_blas' + # but no 'have_mkl' if BLAS_LIBS is set (which seems to be o.k.) + # - however, qe-6.5/install/m4/x_ac_qe_fft.m4 in 6.5 unfortunately + # relies on x_ac_qe_blas.m4 to detect MKL and set 'have_mkl' + # - qe-5.4 up to 6.4.1 had a different logic and worked fine with + # BLAS_LIBS being set + # However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if + # MKLROOT is set (which SPACK does automatically for ^mkl) + if not ('quantum-espresso@6.5' in spec and '^mkl' in spec): + options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags)) + + if '+scalapack' in spec: + scalapack_option = 'intel' if '^mkl' in spec else 'yes' + options.append('--with-scalapack={0}'.format(scalapack_option)) + + if '+elpa' in spec: + + # Spec for elpa + elpa = spec['elpa'] + + # Compute the include directory from there: versions + # of espresso prior to 6.1 requires -I in front of the directory + elpa_include = '' if '@6.1:' in spec else '-I' + elpa_include += os.path.join( + elpa.headers.directories[0], + 'modules' + ) + + options.extend([ + '--with-elpa-include={0}'.format(elpa_include), + '--with-elpa-lib={0}'.format(elpa.libs[0]) + ]) + + if spec.variants['hdf5'].value != 'none': + options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix)) + if spec.satisfies('@6.4.1,6.5'): + options.extend([ + '--with-hdf5-include={0}'.format( + spec['hdf5'].headers.directories[0] + ), + '--with-hdf5-libs={0}'.format( + spec['hdf5:hl,fortran'].libs.ld_flags + ) + ]) + + configure(*options) + + # Filter file must be applied after configure executes + # QE 6.1.0 to QE 6.4 have `-L` missing in front of zlib library + # This issue is backported through an internal patch in 6.4.1, but + # can't be applied to the '+qmcpack' variant + if spec.variants['hdf5'].value != 'none': + if (spec.satisfies('@6.1.0:6.4.0') or + (spec.satisfies('@6.4.1') and '+qmcpack' in spec)): + make_inc = join_path(self.stage.source_path, 'make.inc') + zlib_libs = spec['zlib'].prefix.lib + ' -lz' + filter_file( + zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc + ) + + if '+epw' in spec: + make('all', 'epw') + else: + make('all') + + if 'platform=darwin' in spec: + mkdirp(prefix.bin) + for filename in glob.glob("bin/*.x"): + install(filename, prefix.bin) + else: + make('install') diff --git a/var/spack/repos/builtin/packages/sirius/package.py b/var/spack/repos/builtin/packages/sirius/package.py index ff81b120d4..9fe1481399 100644 --- a/var/spack/repos/builtin/packages/sirius/package.py +++ b/var/spack/repos/builtin/packages/sirius/package.py @@ -16,9 +16,15 @@ class Sirius(CMakePackage, CudaPackage): list_url = "https://github.com/electronic-structure/SIRIUS/releases" git = "https://github.com/electronic-structure/SIRIUS.git" + maintainers = ['simonpintarelli', 'haampie', 'dev-zero'] + version('develop', branch='develop') version('master', branch='master') + version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae') + version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1') + version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d') + version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580') version('6.5.2', sha256='c18adc45b069ebae03f94eeeeed031ee99b3d8171fa6ee73c7c6fb1e42397fe7') version('6.5.1', sha256='599dd0fa25a4e83db2a359257a125e855d4259188cf5b0065b8e7e66378eacf3') version('6.5.0', sha256='5544f3abbb71dcd6aa08d18aceaf53c38373de4cbd0c3af44fbb39c20cfeb7cc') @@ -36,10 +42,12 @@ class Sirius(CMakePackage, CudaPackage): variant('openmp', default=True, description="Build with OpenMP support") variant('fortran', default=False, description="Build Fortran bindings") variant('python', default=False, description="Build Python bindings") + variant('memory_pool', default=True, description="Build with memory pool") variant('elpa', default=False, description="Use ELPA") variant('vdwxc', default=False, description="Enable libvdwxc support") variant('scalapack', default=False, description="Enable scalapack support") variant('magma', default=False, description="Enable MAGMA support") + variant('nlcglib', default=False, description="enable robust wave function optimization") variant('build_type', default='Release', description='CMake build type', values=('Debug', 'Release', 'RelWithDebInfo')) @@ -48,7 +56,7 @@ class Sirius(CMakePackage, CudaPackage): depends_on('mpi') depends_on('gsl') depends_on('lapack') - depends_on('fftw') # SIRIUS does not care about MPI-support in FFTW + depends_on('fftw-api@3') depends_on('libxc') depends_on('spglib') depends_on('hdf5+hl') @@ -64,15 +72,20 @@ class Sirius(CMakePackage, CudaPackage): depends_on('magma', when='+magma') depends_on('spfft', when='@6.4.0:') + depends_on('spfft', when='@master') + depends_on('spfft', when='@develop') depends_on('spfft+cuda', when='@6.4.0:+cuda') + depends_on('spfft+cuda', when='@master+cuda') + depends_on('spfft+cuda', when='@develop+cuda') depends_on('elpa+openmp', when='+elpa+openmp') depends_on('elpa~openmp', when='+elpa~openmp') + depends_on('nlcglib', when='+nlcglib') depends_on('libvdwxc+mpi', when='+vdwxc') depends_on('scalapack', when='+scalapack') depends_on('cuda', when='+cuda') extends('python', when='+python') - conflicts('+shared', when='@6.3.0:') # option to build shared libraries has been removed + conflicts('+shared', when='@6.3.0:6.4.999') # TODO: # add support for CRAY_LIBSCI, ROCm, testing @@ -90,9 +103,8 @@ class Sirius(CMakePackage, CudaPackage): return find_libraries( libraries, root=self.prefix, - shared=False, recursive=True + shared='+shared' in self.spec, recursive=True ) - else: if '+fortran' in self.spec: libraries += ['libsirius_f'] @@ -125,7 +137,9 @@ class Sirius(CMakePackage, CudaPackage): _def('+openmp'), _def('+elpa'), _def('+magma'), + _def('+nlcglib'), _def('+vdwxc'), + _def('+memory_pool'), _def('+scalapack'), _def('+fortran', 'CREATE_FORTRAN_BINDINGS'), _def('+python', 'CREATE_PYTHON_MODULE'), |