q-e-sirius: migrate to CMake (#22984)

1 files changed, 43 insertions, 291 deletions

diff --git a/var/spack/repos/builtin/packages/q-e-sirius/package.py b/var/spack/repos/builtin/packages/q-e-sirius/package.py
index 5e7cb60d7d..304a51a6c6 100644
--- a/var/spack/repos/builtin/packages/q-e-sirius/package.py
+++ b/var/spack/repos/builtin/packages/q-e-sirius/package.py
@@ -5,7 +5,7 @@
 # adapted from official quantum espresso package
 
 
-class QESirius(Package):
+class QESirius(CMakePackage):
     """SIRIUS enabled fork of QuantumESPRESSO. """
 
     homepage = 'https://github.com/electronic-structure/q-e-sirius/'
@@ -14,297 +14,49 @@ class QESirius(Package):
 
     maintainers = ['simonpintarelli']
 
-    version('develop', branch='ristretto')
+    version('develop-ristretto', branch='ristretto')
+    version('6.7-rc1-sirius', tag='v6.7-rc1-sirius')
 
-    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=False, description='Enables SCALAPACK support')
+    variant('elpa', default=False, description='Uses ELPA as an eigenvalue solver')
+    variant('libxc', default=False, description='Support functionals through libxc')
+    variant('hdf5', default=False, description='Enables HDF5 support')
 
-    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')
+    depends_on('sirius +fortran ~apps')
+    depends_on('sirius +openmp', when='+openmp')
+    depends_on('sirius@develop', when='@develop')
 
-    # 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+shared')
     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 += join_path(
-                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)
-            install('bin/*.x', prefix.bin)
-        else:
-            make('install')
+    depends_on('scalapack', when='+scalapack')
+    depends_on('elpa', when='+elpa')
+    depends_on('libxc', when='+libxc')
+    depends_on('hdf5', when='+hdf5')
+
+    depends_on('git', type='build')
+
+    conflicts('~mpi', when='+scalapack', msg='SCALAPACK requires MPI support')
+    conflicts('~scalapack', when='+elpa', msg='ELPA requires SCALAPACK support')
+
+    def cmake_args(self):
+        args = [
+            '-DQE_ENABLE_SIRIUS=ON',
+            '-DQE_ENABLE_CUDA=OFF',
+            '-DQE_LAPACK_INTERNAL=OFF',
+            '-DQE_ENABLE_DOC=OFF',
+            self.define_from_variant('QE_ENABLE_MPI', 'mpi'),
+            self.define_from_variant('QE_ENABLE_OPENMP', 'openmp'),
+            self.define_from_variant('QE_ENABLE_ELPA', 'elpa'),
+            self.define_from_variant('QE_ENABLE_LIBXC', 'libxc'),
+            self.define_from_variant('QE_ENABLE_HDF5', 'hdf5'),
+            self.define_from_variant('QE_ENABLE_SCALAPACK', 'scalapack')
+        ]
+
+        # Work around spack issue #19970 where spack sets
+        # rpaths for MKL just during make, but cmake removes
+        # them during make install.
+        if '^mkl' in self.spec:
+            args.append('-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON')
+
+        return args