text: # 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')
  