# 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) import glob import os.path from spack import * class QuantumEspresso(Package): """Quantum-ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. """ homepage = 'http://quantum-espresso.org' url = 'https://gitlab.com/QEF/q-e/-/archive/qe-6.5/q-e-qe-6.5.tar.gz' git = 'https://gitlab.com/QEF/q-e.git' maintainers = ['naromero77'] version('develop', branch='develop') version('6.5', sha256='258b2a8a6280e86dad779e5c56356d8b35dc96d12ff33dabeee914bc03d6d602') version('6.4.1', sha256='b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08') version('6.4', sha256='781366d03da75516fdcf9100a1caadb26ccdd1dedd942a6f8595ff0edca74bfe') version('6.3', sha256='4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c') version('6.2.1', sha256='11fe24b4a9d85834f8b6d429baebed8b360a685ecfae222887ed451e118a9156') version('6.2.0', sha256='e204df367c8ea1a50c7534b44481841d835a542a23ae71c3e33ad712fc636c8b') version('6.1.0', sha256='fd2c2eb346b3ca8f08138df5ef3f69b466c256d2119db40eea1b578b0a42c66e') version('6.0.0', sha256='bc77d9553bf5a9253ae74058dffb1d6e5fb61093188e78d3b8d8564755136f19') version('5.4', sha256='e3993fccae9cea04a5c6492e8b961a053a63727051cb5c4eb6008f62cda8f335') version('5.3', sha256='3b26038efb9e3f8ac7a2b950c31d8c29169a3556c0b68c299eb88a4be8dc9048') variant('mpi', default=True, description='Builds with mpi support') variant('openmp', default=False, 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 internal patches by default. May need to be set to to False # for 3rd party dependency patching desc = 'Apply internal patches. May need to be set to False for' desc = desc + ' dependency patching' variant('patch', default=True, description=desc) # Dependencies depends_on('blas') depends_on('lapack') depends_on('fftw-api@3') 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') # TODO: enable building EPW when ~mpi depends_on('mpi', when='+epw') patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.004') patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003') # Conflicts # 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') # 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 # QE upstream patches # QE 6.3 requires multiple patches to fix MKL detection # There may still be problems on Mac with MKL detection patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff', sha256='bc8c5b8523156cee002d97dab42a5976dffae20605da485a427b902a236d7e6b', when='+patch@6.3:6.3.0') # QE 6.3 `make install` broken and a patch must be applied patch('https://gitlab.com/QEF/q-e/commit/88e6558646dbbcfcafa5f3fa758217f6062ab91c.diff', sha256='b776890d008e16cca28c31299c62f47de0ba606b900b17cbc27c041f45e564ca', when='+patch@6.3:6.3.0') # QE 6.4.1 patch to work around configure issues that only appear in the # Spack environment. We now are able to support: # `spack install qe~mpi~scalapack hdf5=serial` patch('https://gitlab.com/QEF/q-e/commit/5fb1195b0844e1052b7601f18ab5c700f9cbe648.diff', sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f', when='+patch@6.4.1:6.5.0') def install(self, spec, prefix): prefix_path = prefix.bin if '@:5.4.0' in spec else prefix options = ['-prefix={0}'.format(prefix_path)] # 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(env['SPACK_CC'])) options.append('F77={0}'.format(env['SPACK_F77'])) options.append('F90={0}'.format(env['SPACK_FC'])) 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 '@6.4.1' or '@6.5' in spec: 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) 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')