spack/var/spack/repos/builtin/packages/quantum-espresso/package.py

# 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')