Merge branch 'davydden-trilinos_extra' into develop

var/spack/repos/builtin/packages/suite-sparse/package.py

@@ -23,4 +23,14 @@ def install(self, spec, prefix):
 
         # FIXME : this actually uses the current workaround
         # FIXME : (blas / lapack always provide libblas and liblapack as aliases)
-        make('install', 'INSTALL=%s' % prefix, 'BLAS=-lblas', 'LAPACK=-llapack')
+        make('install', 'INSTALL=%s' % prefix,
+
+             # inject Spack compiler wrappers
+             'AUTOCC=no',
+             'CC=cc',
+             'CXX=c++',
+             'F77=f77',
+
+             # BLAS arguments require path to libraries
+             'BLAS=-lblas',
+             'LAPACK=-llapack')

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

@@ -1,15 +1,22 @@
 from spack import *
+import os, sys, glob
 
-
+# Trilinos is complicated to build, as an inspiration a couple of links to other repositories which build it:
+# https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/t/trilinos.py#L111
+# https://github.com/koecher/candi/blob/master/deal.II-toolchain/packages/trilinos.package
+# https://gitlab.com/configurations/cluster-config/blob/master/trilinos.sh
+# https://github.com/Homebrew/homebrew-science/blob/master/trilinos.rb
+# and some relevant documentation/examples:
+# https://github.com/trilinos/Trilinos/issues/175
 class Trilinos(Package):
-    """
+    """The Trilinos Project is an effort to develop algorithms and enabling technologies within an object-oriented
-    The Trilinos Project is an effort to develop algorithms and enabling technologies within an object-oriented
     software framework for the solution of large-scale, complex multi-physics engineering and scientific problems.
     A unique design feature of Trilinos is its focus on packages.
     """
     homepage = "https://trilinos.org/"
     url = "http://trilinos.csbsju.edu/download/files/trilinos-12.2.1-Source.tar.gz"
 
+    version('12.6.1', 'adcf2d3aab74cdda98f88fee19cd1442604199b0515ee3da4d80cbe8f37d00e4')
     version('12.4.2', '7c830f7f0f68b8ad324690603baf404e')
     version('12.2.1', '6161926ea247863c690e927687f83be9')
     version('12.0.1', 'bd99741d047471e127b8296b2ec08017')
@@ -17,8 +24,16 @@ class Trilinos(Package):
     version('11.14.2', 'a43590cf896c677890d75bfe75bc6254')
     version('11.14.1', '40febc57f76668be8b6a77b7607bb67f')
 
-    variant('shared', default=True, description='Enables the build of shared libraries')
+    variant('metis',        default=True,  description='Compile with METIS and ParMETIS')
-    variant('debug', default=False, description='Builds a debug version of the libraries')
+    variant('mumps',        default=True,  description='Compile with support for MUMPS solvers')
+    variant('superlu-dist', default=True,  description='Compile with SuperluDist solvers')
+    variant('hypre',        default=True,  description='Compile with Hypre preconditioner')
+    variant('hdf5',         default=True,  description='Compile with HDF5')
+    variant('suite-sparse', default=True,  description='Compile with SuiteSparse solvers')
+    # not everyone has py-numpy activated, keep it disabled by default to avoid configure errors
+    variant('python',       default=False, description='Build python wrappers')
+    variant('shared',       default=True,  description='Enables the build of shared libraries')
+    variant('debug',        default=False, description='Builds a debug version of the libraries')
 
     # Everything should be compiled with -fpic
     depends_on('blas')
@@ -27,28 +42,205 @@ class Trilinos(Package):
     depends_on('matio')
     depends_on('glm')
     depends_on('swig')
+    depends_on('metis',when='+metis')
+    depends_on('suite-sparse',when='+suite-sparse')
 
     # MPI related dependencies
     depends_on('mpi')
     depends_on('netcdf+mpi')
+    depends_on('parmetis',when='+metis')
+    # Trilinos' Tribits config system is limited which makes it
+    # very tricky to link Amesos with static MUMPS, see
+    # https://trilinos.org/docs/dev/packages/amesos2/doc/html/classAmesos2_1_1MUMPS.html
+    # One could work it out by getting linking flags from mpif90 --showme:link (or alike)
+    # and adding results to -DTrilinos_EXTRA_LINK_FLAGS
+    # together with Blas and Lapack and ScaLAPACK and Blacs and -lgfortran and
+    # it may work at the end. But let's avoid all this by simply using shared libs
+    depends_on('mumps@5.0:+mpi+shared',when='+mumps')
+    depends_on('scalapack',when='+mumps')
+    depends_on('superlu-dist',when='+superlu-dist')
+    depends_on('hypre~internal-superlu',when='+hypre')
+    depends_on('hdf5+mpi',when='+hdf5')
 
-    depends_on('python') #  Needs py-numpy activated
+    depends_on('python',when='+python')
+
+    patch('umfpack_from_suitesparse.patch')
+
+    # check that the combination of variants makes sense
+    def variants_check(self):
+        if '+superlu-dist' in self.spec and self.spec.satisfies('@:11.4.3'):
+            # For Trilinos v11 we need to force SuperLUDist=OFF,
+            # since only the deprecated SuperLUDist v3.3 together with an Amesos patch
+            # is working.
+            raise RuntimeError('The superlu-dist variant can only be used with Trilinos @12.0.1:')
 
     def install(self, spec, prefix):
+        self.variants_check()
+
+        cxx_flags = []
         options = []
         options.extend(std_cmake_args)
 
+        mpi_bin = spec['mpi'].prefix.bin
         options.extend(['-DTrilinos_ENABLE_ALL_PACKAGES:BOOL=ON',
+                        '-DTrilinos_ENABLE_ALL_OPTIONAL_PACKAGES:BOOL=ON',
+                        '-DTrilinos_VERBOSE_CONFIGURE:BOOL=OFF',
                         '-DTrilinos_ENABLE_TESTS:BOOL=OFF',
                         '-DTrilinos_ENABLE_EXAMPLES:BOOL=OFF',
-                        '-DCMAKE_BUILD_TYPE:STRING=%s' % ('Debug' if '+debug' in spec else 'Release'),
+                        '-DCMAKE_BUILD_TYPE:STRING=%s' % ('DEBUG' if '+debug' in spec else 'RELEASE'),
                         '-DBUILD_SHARED_LIBS:BOOL=%s' % ('ON' if '+shared' in spec else 'OFF'),
-                        '-DTPL_ENABLE_MPI:STRING=ON',
+                        '-DTPL_ENABLE_MPI:BOOL=ON',
-                        '-DBLAS_LIBRARY_DIRS:PATH=%s' % spec['blas'].prefix,
+                        '-DMPI_BASE_DIR:PATH=%s' % spec['mpi'].prefix,
-                        '-DLAPACK_LIBRARY_DIRS:PATH=%s' % spec['lapack'].prefix
+                        '-DTPL_ENABLE_BLAS=ON',
+                        '-DBLAS_LIBRARY_NAMES=blas', # FIXME: don't hardcode names
+                        '-DBLAS_LIBRARY_DIRS=%s' % spec['blas'].prefix.lib,
+                        '-DTPL_ENABLE_LAPACK=ON',
+                        '-DLAPACK_LIBRARY_NAMES=lapack',
+                        '-DLAPACK_LIBRARY_DIRS=%s' % spec['lapack'].prefix,
+                        '-DTPL_ENABLE_Boost:BOOL=ON',
+                        '-DBoost_INCLUDE_DIRS:PATH=%s' % spec['boost'].prefix.include,
+                        '-DBoost_LIBRARY_DIRS:PATH=%s' % spec['boost'].prefix.lib,
+                        '-DTrilinos_ENABLE_EXPLICIT_INSTANTIATION:BOOL=ON',
+                        '-DTrilinos_ENABLE_CXX11:BOOL=ON',
+                        '-DTPL_ENABLE_Netcdf:BOOL=ON',
+                        '-DTPL_ENABLE_HYPRE:BOOL=%s' % ('ON' if '+hypre' in spec else 'OFF'),
+                        '-DTPL_ENABLE_HDF5:BOOL=%s' % ('ON' if '+hdf5' in spec else 'OFF'),
                         ])
 
+        # Fortran lib
+        libgfortran = os.path.dirname (os.popen('%s --print-file-name libgfortran.a' % join_path(mpi_bin,'mpif90') ).read())
+        options.extend([
+            '-DTrilinos_EXTRA_LINK_FLAGS:STRING=-L%s/ -lgfortran' % libgfortran,
+            '-DTrilinos_ENABLE_Fortran=ON'
+        ])
+
+        # for build-debug only:
+        #options.extend([
+        #   '-DCMAKE_VERBOSE_MAKEFILE:BOOL=TRUE'
+        #])
+
+        # suite-sparse related
+        if '+suite-sparse' in spec:
+            options.extend([
+                '-DTPL_ENABLE_Cholmod:BOOL=OFF', # FIXME: Trilinos seems to be looking for static libs only, patch CMake TPL file?
+                #'-DTPL_ENABLE_Cholmod:BOOL=ON',
+                #'-DCholmod_LIBRARY_DIRS:PATH=%s' % spec['suite-sparse'].prefix.lib,
+                #'-DCholmod_INCLUDE_DIRS:PATH=%s' % spec['suite-sparse'].prefix.include,
+                '-DTPL_ENABLE_UMFPACK:BOOL=ON',
+                '-DUMFPACK_LIBRARY_DIRS:PATH=%s' % spec['suite-sparse'].prefix.lib,
+                '-DUMFPACK_INCLUDE_DIRS:PATH=%s' % spec['suite-sparse'].prefix.include,
+                '-DUMFPACK_LIBRARY_NAMES=umfpack;amd;colamd;cholmod;suitesparseconfig'
+            ])
+        else:
+            options.extend([
+                '-DTPL_ENABLE_Cholmod:BOOL=OFF',
+                '-DTPL_ENABLE_UMFPACK:BOOL=OFF',
+            ])
+
+        # metis / parmetis
+        if '+metis' in spec:
+            options.extend([
+                '-DTPL_ENABLE_METIS:BOOL=ON',
+                '-DMETIS_LIBRARY_DIRS=%s' % spec['metis'].prefix.lib,
+                '-DMETIS_LIBRARY_NAMES=metis',
+                '-DTPL_METIS_INCLUDE_DIRS=%s' % spec['metis'].prefix.include,
+                '-DTPL_ENABLE_ParMETIS:BOOL=ON',
+                '-DParMETIS_LIBRARY_DIRS=%s;%s' % (spec['parmetis'].prefix.lib,spec['metis'].prefix.lib),
+                '-DParMETIS_LIBRARY_NAMES=parmetis;metis',
+                '-DTPL_ParMETIS_INCLUDE_DIRS=%s' % spec['parmetis'].prefix.include
+            ])
+        else:
+            options.extend([
+                '-DTPL_ENABLE_METIS:BOOL=OFF',
+                '-DTPL_ENABLE_ParMETIS:BOOL=OFF',
+            ])
+
+        # mumps / scalapack
+        if '+mumps' in spec:
+            options.extend([
+                '-DTPL_ENABLE_MUMPS:BOOL=ON',
+                '-DMUMPS_LIBRARY_DIRS=%s' % spec['mumps'].prefix.lib,
+                '-DMUMPS_LIBRARY_NAMES=dmumps;mumps_common;pord', # order is important!
+                '-DTPL_ENABLE_SCALAPACK:BOOL=ON',
+                '-DSCALAPACK_LIBRARY_NAMES=scalapack' # FIXME: for MKL it's mkl_scalapack_lp64;mkl_blacs_mpich_lp64
+            ])
+            # see https://github.com/trilinos/Trilinos/blob/master/packages/amesos/README-MUMPS
+            cxx_flags.extend([
+                '-DMUMPS_5_0'
+            ])
+        else:
+            options.extend([
+                '-DTPL_ENABLE_MUMPS:BOOL=OFF',
+                '-DTPL_ENABLE_SCALAPACK:BOOL=OFF',
+            ])
+
+        # superlu-dist:
+        if '+superlu-dist' in spec:
+            # Amesos, conflicting types of double and complex SLU_D
+            # see https://trilinos.org/pipermail/trilinos-users/2015-March/004731.html
+            # and https://trilinos.org/pipermail/trilinos-users/2015-March/004802.html
+            options.extend([
+                '-DTeuchos_ENABLE_COMPLEX:BOOL=OFF',
+                '-DKokkosTSQR_ENABLE_Complex:BOOL=OFF'
+            ])
+            options.extend([
+                '-DTPL_ENABLE_SuperLUDist:BOOL=ON',
+                '-DSuperLUDist_LIBRARY_DIRS=%s' % spec['superlu-dist'].prefix.lib,
+                '-DSuperLUDist_INCLUDE_DIRS=%s' % spec['superlu-dist'].prefix.include
+            ])
+            if spec.satisfies('^superlu-dist@4.0:'):
+                options.extend([
+                    '-DHAVE_SUPERLUDIST_LUSTRUCTINIT_2ARG:BOOL=ON'
+                ])
+        else:
+            options.extend([
+                '-DTPL_ENABLE_SuperLUDist:BOOL=OFF',
+            ])
+
+
+        # python
+        if '+python' in spec:
+            options.extend([
+                '-DTrilinos_ENABLE_PyTrilinos:BOOL=ON'
+            ])
+        else:
+            options.extend([
+                '-DTrilinos_ENABLE_PyTrilinos:BOOL=OFF'
+            ])
+
+        # collect CXX flags:
+        options.extend([
+            '-DCMAKE_CXX_FLAGS:STRING=%s' % (' '.join(cxx_flags)),
+        ])
+
+        # disable due to compiler / config errors:
+        options.extend([
+            '-DTrilinos_ENABLE_SEACAS=OFF',
+            '-DTrilinos_ENABLE_Pike=OFF',
+            '-DTrilinos_ENABLE_STK=OFF'
+        ])
+        if sys.platform == 'darwin':
+            options.extend([
+                '-DTrilinos_ENABLE_FEI=OFF'
+            ])
+
+
         with working_dir('spack-build', create=True):
             cmake('..', *options)
             make()
             make('install')
+
+            # When trilinos is built with Python, libpytrilinos is included through
+            # cmake configure files. Namely, Trilinos_LIBRARIES in TrilinosConfig.cmake
+            # contains pytrilinos. This leads to a run-time error:
+            # Symbol not found: _PyBool_Type
+            # and prevents Trilinos to be used in any C++ code, which links executable
+            # against the libraries listed in Trilinos_LIBRARIES.
+            # See https://github.com/Homebrew/homebrew-science/issues/2148#issuecomment-103614509
+            # A workaround it to remove PyTrilinos from the COMPONENTS_LIST :
+            if '+python' in self.spec:
+                filter_file(r'(SET\(COMPONENTS_LIST.*)(PyTrilinos;)(.*)',  (r'\1\3'),  '%s/cmake/Trilinos/TrilinosConfig.cmake' % prefix.lib)
+
+            # The shared libraries are not installed correctly on Darwin; correct this
+            if (sys.platform == 'darwin') and ('+shared' in spec):
+                fix_darwin_install_name(prefix.lib)

var/spack/repos/builtin/packages/trilinos/umfpack_from_suitesparse.patch

@@ -0,0 +1,12 @@
+diff --git a/cmake/TPLs/FindTPLUMFPACK.cmake b/cmake/TPLs/FindTPLUMFPACK.cmake
+index 963eb71..998cd02 100644
+--- a/cmake/TPLs/FindTPLUMFPACK.cmake
++++ b/cmake/TPLs/FindTPLUMFPACK.cmake
+@@ -55,6 +55,6 @@
+
+
+ TRIBITS_TPL_FIND_INCLUDE_DIRS_AND_LIBRARIES( UMFPACK
+-  REQUIRED_HEADERS umfpack.h amd.h UFconfig.h
++  REQUIRED_HEADERS umfpack.h amd.h SuiteSparse_config.h
+   REQUIRED_LIBS_NAMES umfpack amd
+   )