2b35ad7b22
* Add support for QE 6.4.1 * QE 6.3. backports branch no longer relevant. * List QE develop first.
274 lines
11 KiB
Python
274 lines
11 KiB
Python
# Copyright 2013-2019 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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import glob
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import os.path
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from spack import *
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class QuantumEspresso(Package):
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"""Quantum-ESPRESSO is an integrated suite of Open-Source computer codes
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for electronic-structure calculations and materials modeling at the
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nanoscale. It is based on density-functional theory, plane waves, and
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pseudopotentials.
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"""
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homepage = 'http://quantum-espresso.org'
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url = 'https://gitlab.com/QEF/q-e/-/archive/qe-6.4.1/q-e-qe-6.4.1.tar.gz'
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git = 'https://gitlab.com/QEF/q-e.git'
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version('develop', branch='develop')
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version('6.4.1', sha256='b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08')
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version('6.4', sha256='781366d03da75516fdcf9100a1caadb26ccdd1dedd942a6f8595ff0edca74bfe')
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version('6.3', '1b67687d90d1d16781d566d44d14634c')
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version('6.2.1', '769cc973382156bffd35254c3dbaf453')
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version('6.2.0', '972176a58d16ae8cf0c9a308479e2b97')
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version('6.1.0', '3fe861dcb5f6ec3d15f802319d5d801b')
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version('6.0.0', 'd915f2faf69d0e499f8e1681c42cbfc9')
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version('5.4', '085f7e4de0952e266957bbc79563c54e')
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version('5.3', 'be3f8778e302cffb89258a5f936a7592')
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variant('mpi', default=True, description='Builds with mpi support')
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variant('openmp', default=False, description='Enables openMP support')
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variant('scalapack', default=True, description='Enables scalapack support')
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variant('elpa', default=False, description='Uses elpa as an eigenvalue solver')
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# Support for HDF5 has been added starting in version 6.1.0 and is
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# still experimental, therefore we default to False for the variant
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variant(
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'hdf5', default='none', description='Builds with HDF5 support',
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values=('parallel', 'serial', 'none'), multi=False
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)
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# Enables building Electron-phonon Wannier 'epw.x' executable
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# http://epw.org.uk/Main/About
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variant('epw', default=False,
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description='Builds Electron-phonon Wannier executable')
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# Dependencies
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw-api@3')
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depends_on('mpi', when='+mpi')
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depends_on('scalapack', when='+scalapack+mpi')
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depends_on('elpa+openmp', when='+elpa+openmp')
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depends_on('elpa~openmp', when='+elpa~openmp')
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# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
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depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel')
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depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial')
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# TODO: enable building EPW when ~mpi
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depends_on('mpi', when='+epw')
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patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.004')
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patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.003')
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# Conflicts
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# MKL with 64-bit integers not supported.
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conflicts(
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'^intel-mkl+ilp64',
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msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
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)
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# We can't ask for scalapack or elpa if we don't want MPI
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conflicts(
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'+scalapack',
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when='~mpi',
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msg='scalapack is a parallel library and needs MPI support'
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)
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conflicts(
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'+elpa',
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when='~mpi',
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msg='elpa is a parallel library and needs MPI support'
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)
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# HDF5 support introduced in 6.1
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hdf5_warning = 'HDF5 support only in QE 6.1 and later'
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conflicts('hdf5=parallel', when='@:6.0', msg=hdf5_warning)
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conflicts('hdf5=serial', when='@:6.0', msg=hdf5_warning)
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conflicts(
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'hdf5=parallel',
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when='~mpi',
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msg='parallel HDF5 requires MPI support'
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)
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conflicts(
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'hdf5=serial',
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when='~mpi @6.1:6.3',
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msg='serial HDF5 in serial QE only works in develop version'
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)
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# Elpa is formally supported by @:5.4.0, but QE configure searches
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# for it in the wrong folders (or tries to download it within
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# the build directory). Instead of patching Elpa to provide the
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# folder QE expects as a link, we issue a conflict here.
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conflicts('+elpa', when='@:5.4.0')
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# The first version of Q-E to feature integrated EPW is 6.0.0,
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# as per http://epw.org.uk/Main/DownloadAndInstall .
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# Complain if trying to install a version older than this.
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conflicts('+epw', when='@:5',
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msg='EPW only available from version 6.0.0 and on')
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# Below goes some constraints as shown in the link above.
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# Constraints may be relaxed as successful reports
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# of different compiler+mpi combinations arrive
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# TODO: enable building EPW when ~mpi
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conflicts('+epw', when='~mpi', msg='EPW needs MPI')
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# EPW doesn't gets along well with OpenMPI 2.x.x
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conflicts('+epw', when='^openmpi@2.0.0:2.999.999',
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msg='OpenMPI version incompatible with EPW')
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# EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7
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conflicts('+epw', when='^openmpi@1.10.7%pgi@17.0:17.12',
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msg='PGI+OpenMPI version combo incompatible with EPW')
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# Spurious problems running in parallel the Makefile
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# generated by the configure
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parallel = False
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# QE upstream patches
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# QE 6.3 requires multiple patches to fix MKL detection
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# There may still be problems on Mac with MKL detection
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patch_url = 'https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff'
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patch_checksum = 'bc8c5b8523156cee002d97dab42a5976dffae20605da485a427b902a236d7e6b'
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patch(patch_url, sha256=patch_checksum, when='@6.3:6.3.0')
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# QE 6.3 `make install` broken and a patch must be applied
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patch_url = 'https://gitlab.com/QEF/q-e/commit/88e6558646dbbcfcafa5f3fa758217f6062ab91c.diff'
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patch_checksum = 'b776890d008e16cca28c31299c62f47de0ba606b900b17cbc27c041f45e564ca'
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patch(patch_url, sha256=patch_checksum, when='@6.3:6.3.0')
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def install(self, spec, prefix):
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prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
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options = ['-prefix={0}'.format(prefix_path)]
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# QE autoconf compiler variables has some limitations:
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# 1. There is no explicit MPICC variable so we must re-purpose
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# CC for the case of MPI.
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# 2. F90 variable is set to be consistent with MPIF90 wrapper
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# 3. If an absolute path for F90 is set, the build system breaks.
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#
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# Thus, due to 2. and 3. the F90 variable is not explictly set
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# because it would be mostly pointless and could lead to erroneous
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# behaviour.
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if '+mpi' in spec:
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mpi = spec['mpi']
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options.append('--enable-parallel=yes')
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options.append('MPIF90={0}'.format(mpi.mpifc))
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options.append('CC={0}'.format(mpi.mpicc))
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else:
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options.append('--enable-parallel=no')
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options.append('CC={0}'.format(env['SPACK_CC']))
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options.append('F77={0}'.format(env['SPACK_F77']))
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if '+openmp' in spec:
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options.append('--enable-openmp')
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# QE external BLAS, FFT, SCALAPACK detection is a bit tricky.
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# More predictable to pass in the correct link line to QE.
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# If external detection of BLAS, LAPACK and FFT fails, QE
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# is supposed to revert to internal versions of these libraries
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# instead -- but more likely it will pickup versions of these
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# libraries found in its the system path, e.g. Red Hat or
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# Ubuntu's FFTW3 package.
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# FFT
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# FFT detection gets derailed if you pass into the CPPFLAGS, instead
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# you need to pass it in the FFTW_INCLUDE and FFT_LIBS directory.
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# QE supports an internal FFTW2, but only an external FFTW3 interface.
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if '^intel-mkl' in spec:
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# A seperate FFT library is not needed when linking against MKL
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options.append(
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'FFTW_INCLUDE={0}'.format(join_path(env['MKLROOT'],
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'include/fftw')))
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if '^fftw@3:' in spec:
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fftw_prefix = spec['fftw'].prefix
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options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include))
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fftw_ld_flags = spec['fftw'].libs.ld_flags
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options.append('FFT_LIBS={0}'.format(fftw_ld_flags))
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# External BLAS and LAPACK requires the correct link line into
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# BLAS_LIBS, do no use LAPACK_LIBS as the autoconf scripts indicate
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# that this variable is largely ignored/obsolete.
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# For many Spack packages, lapack.libs = blas.libs, hence it will
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# appear twice in in link line but this is harmless
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lapack_blas = spec['lapack'].libs + spec['blas'].libs
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options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
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if '+scalapack' in spec:
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scalapack_option = 'intel' if '^intel-mkl' in spec else 'yes'
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options.append('--with-scalapack={0}'.format(scalapack_option))
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if '+elpa' in spec:
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# Spec for elpa
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elpa = spec['elpa']
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# Compute the include directory from there: versions
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# of espresso prior to 6.1 requires -I in front of the directory
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elpa_include = '' if '@6.1:' in spec else '-I'
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elpa_include += os.path.join(
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elpa.headers.directories[0],
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'modules'
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)
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options.extend([
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'--with-elpa-include={0}'.format(elpa_include),
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'--with-elpa-lib={0}'.format(elpa.libs[0])
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])
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if spec.variants['hdf5'].value != 'none':
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options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
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configure(*options)
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# Apparently the build system of QE is so broken that
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# make_inc needs to be modified manually:
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#
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# 1. The variable reported on stdout as HDF5_LIBS is actually
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# called HDF5_LIB (singular)
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# 2. The link flags omit a few `-L` from the line, and this
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# causes the linker to break
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# 3. Serial HDF5 case is supported both with and without MPI.
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#
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# Below we try to match the entire HDF5_LIB line and substitute
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# with the list of libraries that needs to be linked.
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if spec.variants['hdf5'].value != 'none':
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make_inc = join_path(self.stage.source_path, 'make.inc')
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hdf5_libs = ' '.join(spec['hdf5:hl,fortran'].libs)
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filter_file(r'HDF5_LIB([\s]*)=([\s\w\-\/.,]*)',
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'HDF5_LIB = {0}'.format(hdf5_libs),
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make_inc)
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if spec.variants['hdf5'].value == 'serial':
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# Note that there is a benign side effect with this filter
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# file statement. It replaces an instance of MANUAL_DFLAGS
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# that is a comment in make.inc.
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filter_file(r'MANUAL_DFLAGS([\s]*)=([\s]*)',
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'MANUAL_DFLAGS = -D__HDF5_SERIAL',
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make_inc)
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if '+epw' in spec:
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make('all', 'epw')
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else:
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make('all')
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if 'platform=darwin' in spec:
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mkdirp(prefix.bin)
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for filename in glob.glob("bin/*.x"):
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install(filename, prefix.bin)
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else:
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make('install')
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