sirius (new versions, fixes), q-e-sirius (new package), nlcglib (new package) (#17844)

* sirius, update versions, fixes, add missing options

- sirius/spfft: depend on fftw-api
- cleanup +shared option
- sirius add option for memory pool
- sirius add version 6.5.3 and 6.5.4
- sirius: add spfft dependency for @master, @develop

* add nlcglib package

Robust wave function optimization for SIRIUS.

* add q-e-sirius package

based on q-e package

* Update var/spack/repos/builtin/packages/q-e-sirius/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* nlcglib: pass nvcc_wrapper to cmake

* Add 6.5.6

* Make flake8 happy

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Harmen Stoppels <harmenstoppels@gmail.com>

var/spack/repos/builtin/packages/nlcglib/package.py

@@ -0,0 +1,64 @@
+# 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)
+
+from spack import *
+
+
+class Nlcglib(CMakePackage, CudaPackage):
+    """Nonlinear CG methods for wave-function optimization in DFT."""
+
+    homepage = "https://github.com/simonpintarelli/nlcglib"
+    git      = "https://github.com/simonpintarelli/nlcglib.git"
+    url      = "https://github.com/simonpintarelli/nlcglib/archive/v0.9.tar.gz"
+
+    maintainers = ['simonpintarelli']
+
+    version('master', branch='master')
+    version('develop', branch='develop')
+
+    version('0.9', sha256='8d5bc6b85ee714fb3d6480f767e7f43e5e7d569116cf60e48f533a7f50a37a08')
+
+    variant('wrapper', default=False,
+            description='Use nvcc-wrapper for CUDA build')
+    variant('openmp', default=False)
+    variant('build_type', default='Release',
+            description='CMake build type',
+            values=('Debug', 'Release', 'RelWithDebInfo'))
+
+    depends_on('lapack')
+    depends_on('kokkos +cuda~cuda_relocatable_device_code+cuda_lambda')
+    depends_on('kokkos-nvcc-wrapper', when='+wrapper')
+    depends_on('kokkos +cuda~cuda_relocatable_device_code+cuda_lambda+wrapper', when='+wrapper')
+    depends_on("cmake@3.15:", type='build')
+    depends_on('kokkos+cuda~cuda_relocatable_device_code+cuda_lambda+openmp+wrapper', when='+openmp+wrapper')
+
+    def cmake_args(self):
+        options = []
+
+        if '+openmp' in self.spec:
+            options.append('-DUSE_OPENMP=On')
+        else:
+            options.append('-DUSE_OPENMP=Off')
+        if self.spec['blas'].name in ['intel-mkl', 'intel-parallel-studio']:
+            options.append('-DLAPACK_VENDOR=MKL')
+        elif self.spec['blas'].name in ['openblas']:
+            options.append('-DLAPACK_VENDOR=OpenBLAS')
+        else:
+            raise Exception('blas/lapack must be either openblas or mkl.')
+
+        options.append('-DBUILD_TESTS=OFF')
+
+        if '+wrapper' in self.spec:
+            options.append('-DCMAKE_CXX_COMPILER=%s' %
+                           self.spec['kokkos-nvcc-wrapper'].kokkos_cxx)
+
+        if '+cuda' in self.spec:
+            cuda_arch = self.spec.variants['cuda_arch'].value
+            if cuda_arch[0] != 'none':
+                options += [
+                    '-DCMAKE_CUDA_FLAGS=-arch=sm_{0}'.format(cuda_arch[0])
+                ]
+
+        return options

var/spack/repos/builtin/packages/q-e-sirius/package.py

@@ -0,0 +1,317 @@
+# 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)
+# adapted from official quantum espresso package
+
+import glob
+import os.path
+
+from spack import *
+
+
+class QESirius(Package):
+    """SIRIUS enabled fork of QuantumESPRESSO. """
+
+    homepage = 'https://github.com/electronic-structure/q-e-sirius/'
+    url = 'https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz'
+    git = 'https://github.com/electronic-structure/q-e-sirius.git'
+
+    maintainers = ['simonpintarelli']
+
+    version('develop', branch='ristretto')
+
+    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=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 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')
+    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 += 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 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)
+            for filename in glob.glob("bin/*.x"):
+                install(filename, prefix.bin)
+        else:
+            make('install')

var/spack/repos/builtin/packages/sirius/package.py

@@ -16,9 +16,15 @@ class Sirius(CMakePackage, CudaPackage):
     list_url = "https://github.com/electronic-structure/SIRIUS/releases"
     git      = "https://github.com/electronic-structure/SIRIUS.git"
 
+    maintainers = ['simonpintarelli', 'haampie', 'dev-zero']
+
     version('develop', branch='develop')
     version('master', branch='master')
 
+    version('6.5.6', sha256='c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae')
+    version('6.5.5', sha256='0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1')
+    version('6.5.4', sha256='5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d')
+    version('6.5.3', sha256='eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580')
     version('6.5.2', sha256='c18adc45b069ebae03f94eeeeed031ee99b3d8171fa6ee73c7c6fb1e42397fe7')
     version('6.5.1', sha256='599dd0fa25a4e83db2a359257a125e855d4259188cf5b0065b8e7e66378eacf3')
     version('6.5.0', sha256='5544f3abbb71dcd6aa08d18aceaf53c38373de4cbd0c3af44fbb39c20cfeb7cc')
@@ -36,10 +42,12 @@ class Sirius(CMakePackage, CudaPackage):
     variant('openmp', default=True, description="Build with OpenMP support")
     variant('fortran', default=False, description="Build Fortran bindings")
     variant('python', default=False, description="Build Python bindings")
+    variant('memory_pool', default=True, description="Build with memory pool")
     variant('elpa', default=False, description="Use ELPA")
     variant('vdwxc', default=False, description="Enable libvdwxc support")
     variant('scalapack', default=False, description="Enable scalapack support")
     variant('magma', default=False, description="Enable MAGMA support")
+    variant('nlcglib', default=False, description="enable robust wave function optimization")
     variant('build_type', default='Release',
             description='CMake build type',
             values=('Debug', 'Release', 'RelWithDebInfo'))
@@ -48,7 +56,7 @@ class Sirius(CMakePackage, CudaPackage):
     depends_on('mpi')
     depends_on('gsl')
     depends_on('lapack')
-    depends_on('fftw')  # SIRIUS does not care about MPI-support in FFTW
+    depends_on('fftw-api@3')
     depends_on('libxc')
     depends_on('spglib')
     depends_on('hdf5+hl')
@@ -64,15 +72,20 @@ class Sirius(CMakePackage, CudaPackage):
     depends_on('magma', when='+magma')
 
     depends_on('spfft', when='@6.4.0:')
+    depends_on('spfft', when='@master')
+    depends_on('spfft', when='@develop')
     depends_on('spfft+cuda', when='@6.4.0:+cuda')
+    depends_on('spfft+cuda', when='@master+cuda')
+    depends_on('spfft+cuda', when='@develop+cuda')
     depends_on('elpa+openmp', when='+elpa+openmp')
     depends_on('elpa~openmp', when='+elpa~openmp')
+    depends_on('nlcglib', when='+nlcglib')
     depends_on('libvdwxc+mpi', when='+vdwxc')
     depends_on('scalapack', when='+scalapack')
     depends_on('cuda', when='+cuda')
     extends('python', when='+python')
 
-    conflicts('+shared', when='@6.3.0:')  # option to build shared libraries has been removed
+    conflicts('+shared', when='@6.3.0:6.4.999')
 
     # TODO:
     # add support for CRAY_LIBSCI, ROCm, testing
@@ -90,9 +103,8 @@ def libs(self):
 
             return find_libraries(
                 libraries, root=self.prefix,
-                shared=False, recursive=True
+                shared='+shared' in self.spec, recursive=True
             )
-
         else:
             if '+fortran' in self.spec:
                 libraries += ['libsirius_f']
@@ -125,7 +137,9 @@ def _def(variant, flag=None):
             _def('+openmp'),
             _def('+elpa'),
             _def('+magma'),
+            _def('+nlcglib'),
             _def('+vdwxc'),
+            _def('+memory_pool'),
             _def('+scalapack'),
             _def('+fortran', 'CREATE_FORTRAN_BINDINGS'),
             _def('+python', 'CREATE_PYTHON_MODULE'),