diff options
12 files changed, 302 insertions, 14 deletions
diff --git a/lib/spack/docs/basic_usage.rst b/lib/spack/docs/basic_usage.rst index 0e603813e1..29791d98c4 100644 --- a/lib/spack/docs/basic_usage.rst +++ b/lib/spack/docs/basic_usage.rst @@ -372,25 +372,32 @@ how this is done is in :ref:`sec-specs`. ``spack compiler add`` ~~~~~~~~~~~~~~~~~~~~~~~ +An alias for ``spack compiler find``. + +.. _spack-compiler-find: + +``spack compiler find`` +~~~~~~~~~~~~~~~~~~~~~~~ + If you do not see a compiler in this list, but you want to use it with -Spack, you can simply run ``spack compiler add`` with the path to +Spack, you can simply run ``spack compiler find`` with the path to where the compiler is installed. For example:: - $ spack compiler add /usr/local/tools/ic-13.0.079 + $ spack compiler find /usr/local/tools/ic-13.0.079 ==> Added 1 new compiler to /Users/gamblin2/.spack/compilers.yaml intel@13.0.079 -Or you can run ``spack compiler add`` with no arguments to force +Or you can run ``spack compiler find`` with no arguments to force auto-detection. This is useful if you do not know where compilers are installed, but you know that new compilers have been added to your ``PATH``. For example, using dotkit, you might do this:: $ module load gcc-4.9.0 - $ spack compiler add + $ spack compiler find ==> Added 1 new compiler to /Users/gamblin2/.spack/compilers.yaml gcc@4.9.0 -This loads the environment module for gcc-4.9.0 to get it into the +This loads the environment module for gcc-4.9.0 to add it to ``PATH``, and then it adds the compiler to Spack. .. _spack-compiler-info: diff --git a/var/spack/repos/builtin/packages/eigen/package.py b/var/spack/repos/builtin/packages/eigen/package.py index 1501989812..6b38ab0261 100644 --- a/var/spack/repos/builtin/packages/eigen/package.py +++ b/var/spack/repos/builtin/packages/eigen/package.py @@ -45,6 +45,7 @@ class Eigen(Package): # TODO : dependency on googlehash, superlu, adolc missing + depends_on('cmake') depends_on('metis@5:', when='+metis') depends_on('scotch', when='+scotch') depends_on('fftw', when='+fftw') diff --git a/var/spack/repos/builtin/packages/gmp/package.py b/var/spack/repos/builtin/packages/gmp/package.py index fe13de3b95..85e9c237d6 100644 --- a/var/spack/repos/builtin/packages/gmp/package.py +++ b/var/spack/repos/builtin/packages/gmp/package.py @@ -35,6 +35,8 @@ class Gmp(Package): version('6.0.0a', 'b7ff2d88cae7f8085bd5006096eed470') version('6.0.0' , '6ef5869ae735db9995619135bd856b84') + depends_on("m4") + def install(self, spec, prefix): configure("--prefix=%s" % prefix) make() diff --git a/var/spack/repos/builtin/packages/mfem/package.py b/var/spack/repos/builtin/packages/mfem/package.py new file mode 100644 index 0000000000..510e09c4e1 --- /dev/null +++ b/var/spack/repos/builtin/packages/mfem/package.py @@ -0,0 +1,125 @@ +from spack import * +import glob, string + +class Mfem(Package): + """Free, lightweight, scalable C++ library for finite element methods.""" + + homepage = 'http://www.mfem.org' + url = 'https://github.com/mfem/mfem' + +# version('3.1', git='https://github.com/mfem/mfem.git', +# commit='dbae60fe32e071989b52efaaf59d7d0eb2a3b574') + + version('3.1', '841ea5cf58de6fae4de0f553b0e01ebaab9cd9c67fa821e8a715666ecf18fc57', + url='http://goo.gl/xrScXn', expand=False) + + variant('metis', default=False, description='Activate support for metis') + variant('hypre', default=False, description='Activate support for hypre') + variant('suite-sparse', default=False, + description='Activate support for SuiteSparse') + variant('mpi', default=False, description='Activate support for MPI') + variant('lapack', default=False, description='Activate support for LAPACK') + variant('debug', default=False, description='Build debug version') + + depends_on('blas', when='+lapack') + depends_on('lapack', when='+lapack') + + depends_on('mpi', when='+mpi') + depends_on('metis', when='+mpi') + depends_on('hypre', when='+mpi') + + depends_on('hypre', when='+hypre') + + depends_on('metis@4:', when='+metis') + + depends_on('suite-sparse', when='+suite-sparse') + depends_on('blas', when='+suite-sparse') + depends_on('lapack', when='+suite-sparse') + depends_on('metis@5:', when='+suite-sparse ^suite-sparse@4.5:') + depends_on('cmake', when='^metis@5:') + + def check_variants(self, spec): + if '+mpi' in spec and ('+hypre' not in spec or '+metis' not in spec): + raise InstallError('mfem+mpi must be built with +hypre ' + + 'and +metis!') + if '+suite-sparse' in spec and ('+metis' not in spec or + '+lapack' not in spec): + raise InstallError('mfem+suite-sparse must be built with ' + + '+metis and +lapack!') + if 'metis@5:' in spec and '%clang' in spec and ('^cmake %gcc' not in spec): + raise InstallError('To work around CMake bug with clang, must ' + + 'build mfem with mfem[+variants] %clang ' + + '^cmake %gcc to force CMake to build with gcc') + return + + def install(self, spec, prefix): + self.check_variants(spec) + + options = ['PREFIX=%s' % prefix] + + if '+lapack' in spec: + lapack_lib = '-L{0} -llapack -L{1} -lblas'.format( + spec['lapack'].prefix.lib, spec['blas'].prefix.lib) + options.extend(['MFEM_USE_LAPACK=YES', + 'LAPACK_OPT=-I%s' % spec['lapack'].prefix.include, + 'LAPACK_LIB=%s' % lapack_lib]) + + if '+hypre' in spec: + options.extend(['HYPRE_DIR=%s' % spec['hypre'].prefix, + 'HYPRE_OPT=-I%s' % spec['hypre'].prefix.include, + 'HYPRE_LIB=-L%s' % spec['hypre'].prefix.lib + + ' -lHYPRE']) + + if '+metis' in spec: + metis_lib = '-L%s -lmetis' % spec['metis'].prefix.lib + if spec['metis'].satisfies('@5:'): + metis_str = 'MFEM_USE_METIS_5=YES' + else: + metis_str = 'MFEM_USE_METIS_5=NO' + options.extend([metis_str, + 'METIS_DIR=%s' % spec['metis'].prefix, + 'METIS_OPT=-I%s' % spec['metis'].prefix.include, + 'METIS_LIB=%s' % metis_lib]) + + if '+mpi' in spec: options.extend(['MFEM_USE_MPI=YES']) + + if '+suite-sparse' in spec: + ssp = spec['suite-sparse'].prefix + ss_lib = '-L%s' % ssp.lib + ss_lib += (' -lumfpack -lcholmod -lcolamd -lamd -lcamd' + + ' -lccolamd -lsuitesparseconfig') + + no_librt_archs = ['darwin-i686', 'darwin-x86_64'] + no_rt = any(map(lambda a: spec.satisfies('='+a), no_librt_archs)) + if not no_rt: ss_lib += ' -lrt' + ss_lib += (' ' + metis_lib + ' ' + lapack_lib) + + options.extend(['MFEM_USE_SUITESPARSE=YES', + 'SUITESPARSE_DIR=%s' % ssp, + 'SUITESPARSE_OPT=-I%s' % ssp.include, + 'SUITESPARSE_LIB=%s' % ss_lib]) + + if '+debug' in spec: options.extend(['MFEM_DEBUG=YES']) + + # Dirty hack to cope with URL redirect + tgz_file = string.split(self.url,'/')[-1] + tar = which('tar') + tar('xzvf', tgz_file) + cd(glob.glob('mfem*')[0]) + # End dirty hack to cope with URL redirect + + make('config', *options) + make('all') + + # Run a small test before installation + args = ['-m', join_path('data','star.mesh'), '--no-visualization'] + if '+mpi' in spec: + Executable(join_path(spec['mpi'].prefix.bin, + 'mpirun'))('-np', + '4', + join_path('examples','ex1p'), + *args) + else: + Executable(join_path('examples', 'ex1'))(*args) + + make('install') diff --git a/var/spack/repos/builtin/packages/py-bottleneck/package.py b/var/spack/repos/builtin/packages/py-bottleneck/package.py index 0aa4208b4d..d43308543b 100644 --- a/var/spack/repos/builtin/packages/py-bottleneck/package.py +++ b/var/spack/repos/builtin/packages/py-bottleneck/package.py @@ -7,7 +7,7 @@ class PyBottleneck(Package): version('1.0.0', '380fa6f275bd24f27e7cf0e0d752f5d2') - extends('python', ignore=r'bin/f2py$') + extends('python') depends_on('py-numpy') def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/py-matplotlib/package.py b/var/spack/repos/builtin/packages/py-matplotlib/package.py index 19194c942e..1a190cc5f3 100644 --- a/var/spack/repos/builtin/packages/py-matplotlib/package.py +++ b/var/spack/repos/builtin/packages/py-matplotlib/package.py @@ -12,7 +12,7 @@ class PyMatplotlib(Package): variant('gui', default=False, description='Enable GUI') variant('ipython', default=False, description='Enable ipython support') - extends('python', ignore=r'bin/nosetests.*$|bin/pbr$|bin/f2py$') + extends('python', ignore=r'bin/nosetests.*$|bin/pbr$') depends_on('py-pyside', when='+gui') depends_on('py-ipython', when='+ipython') diff --git a/var/spack/repos/builtin/packages/py-numexpr/package.py b/var/spack/repos/builtin/packages/py-numexpr/package.py index 081a79dec6..0076aa456b 100644 --- a/var/spack/repos/builtin/packages/py-numexpr/package.py +++ b/var/spack/repos/builtin/packages/py-numexpr/package.py @@ -9,7 +9,7 @@ class PyNumexpr(Package): version('2.4.6', '17ac6fafc9ea1ce3eb970b9abccb4fbd') version('2.5', '84f66cced45ba3e30dcf77a937763aaa') - extends('python', ignore=r'bin/f2py$') + extends('python') depends_on('py-numpy') def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/py-pandas/package.py b/var/spack/repos/builtin/packages/py-pandas/package.py index 2320b1f92f..59d515eb5e 100644 --- a/var/spack/repos/builtin/packages/py-pandas/package.py +++ b/var/spack/repos/builtin/packages/py-pandas/package.py @@ -10,7 +10,7 @@ class PyPandas(Package): version('0.16.1', 'fac4f25748f9610a3e00e765474bdea8') version('0.18.0', 'f143762cd7a59815e348adf4308d2cf6') - extends('python', ignore=r'bin/f2py$') + extends('python') depends_on('py-dateutil') depends_on('py-numpy') depends_on('py-setuptools') diff --git a/var/spack/repos/builtin/packages/py-scikit-image/package.py b/var/spack/repos/builtin/packages/py-scikit-image/package.py index 22ce1f8374..d13339060e 100644 --- a/var/spack/repos/builtin/packages/py-scikit-image/package.py +++ b/var/spack/repos/builtin/packages/py-scikit-image/package.py @@ -7,7 +7,7 @@ class PyScikitImage(Package): version('0.12.3', '04ea833383e0b6ad5f65da21292c25e1') - extends('python', ignore=r'bin/.*\.py$|bin/f2py$') + extends('python', ignore=r'bin/.*\.py$') depends_on('py-dask') depends_on('py-pillow') diff --git a/var/spack/repos/builtin/packages/python/package.py b/var/spack/repos/builtin/packages/python/package.py index f5237c3b57..f7e1d94567 100644 --- a/var/spack/repos/builtin/packages/python/package.py +++ b/var/spack/repos/builtin/packages/python/package.py @@ -151,6 +151,8 @@ class Python(Package): patterns.append(r'setuptools\.pth') patterns.append(r'bin/easy_install[^/]*$') patterns.append(r'setuptools.*egg$') + if ext_pkg.name != 'py-numpy': + patterns.append(r'bin/f2py$') return match_predicate(ignore_arg, patterns) diff --git a/var/spack/repos/builtin/packages/turbomole/package.py b/var/spack/repos/builtin/packages/turbomole/package.py new file mode 100644 index 0000000000..acc95e3b10 --- /dev/null +++ b/var/spack/repos/builtin/packages/turbomole/package.py @@ -0,0 +1,124 @@ +from spack import * +import os +import subprocess + +class Turbomole(Package): + """TURBOMOLE: Program Package for ab initio Electronic Structure + Calculations. NB: Requires a license to download.""" + + # NOTE: Turbomole requires purchase of a license to download. Go to the + # NOTE: Turbomole home page, http://www.turbomole-gmbh.com, for details. + # NOTE: Spack will search the current directory for this file. It is + # NOTE: probably best to add this file to a Spack mirror so that it can be + # NOTE: found from anywhere. For information on setting up a Spack mirror + # NOTE: see http://software.llnl.gov/spack/mirrors.html + + homepage = "http://www.turbomole-gmbh.com/" + + version('7.0.2', '92b97e1e52e8dcf02a4d9ac0147c09d6', + url="file://%s/turbolinux702.tar.gz" % os.getcwd()) + + variant('mpi', default=False, description='Set up MPI environment') + variant('smp', default=False, description='Set up SMP environment') + + # Turbomole's install is odd. There are three variants + # - serial + # - parallel, MPI + # - parallel, SMP + # + # Only one of these can be active at a time. MPI and SMP are set as + # variants so there could be up to 3 installs per version. Switching + # between them would be accomplished with `module swap` commands. + + def do_fetch(self, mirror_only=True): + if '+mpi' in self.spec and '+smp' in self.spec: + raise InstallError('Can not have both SMP and MPI enabled in the same build.') + super(Turbomole, self).do_fetch(mirror_only) + + def get_tm_arch(self): + # For python-2.7 we could use `tm_arch = subprocess.check_output()` + # Use the following for compatibility with python 2.6 + if 'TURBOMOLE' in os.getcwd(): + tm_arch = subprocess.Popen(['sh', 'scripts/sysname'], + stdout=subprocess.PIPE).communicate()[0] + return tm_arch.rstrip('\n') + else: + return + + def install(self, spec, prefix): + if spec.satisfies('@:7.0.2'): + calculate_version = 'calculate_2.4_linux64' + molecontrol_version = 'MoleControl_2.5' + + tm_arch=self.get_tm_arch() + + tar = which('tar') + dst = join_path(prefix, 'TURBOMOLE') + + tar('-x', '-z', '-f', 'thermocalc.tar.gz') + with working_dir('thermocalc'): + cmd = 'sh install <<<y' + subprocess.call(cmd, shell=True) + + install_tree('basen', join_path(dst, 'basen')) + install_tree('cabasen', join_path(dst, 'cabasen')) + install_tree(calculate_version, join_path(dst, calculate_version)) + install_tree('cbasen', join_path(dst, 'cbasen')) + install_tree('DOC', join_path(dst, 'DOC')) + install_tree('jbasen', join_path(dst, 'jbasen')) + install_tree('jkbasen', join_path(dst, 'jkbasen')) + install_tree(molecontrol_version, join_path(dst, molecontrol_version)) + install_tree('parameter', join_path(dst, 'parameter')) + install_tree('perlmodules', join_path(dst, 'perlmodules')) + install_tree('scripts', join_path(dst, 'scripts')) + install_tree('smprun_scripts', join_path(dst, 'smprun_scripts')) + install_tree('structures', join_path(dst, 'structures')) + install_tree('thermocalc', join_path(dst, 'thermocalc')) + install_tree('TURBOTEST', join_path(dst, 'TURBOTEST')) + install_tree('xbasen', join_path(dst, 'xbasen')) + + install('Config_turbo_env', dst) + install('Config_turbo_env.tcsh', dst) + install('README', dst) + install('README_LICENSES', dst) + install('TURBOMOLE_702_LinuxPC', dst) + + if '+mpi' in spec: + install_tree('bin/%s_mpi' % tm_arch, join_path(dst, 'bin', '%s_mpi' % tm_arch)) + install_tree('libso/%s_mpi' % tm_arch, join_path(dst, 'libso', '%s_mpi' % tm_arch)) + install_tree('mpirun_scripts/%s_mpi' % tm_arch, join_path(dst, 'mpirun_scripts', '%s_mpi' % tm_arch)) + elif '+smp' in spec: + install_tree('bin/%s_smp' % tm_arch, join_path(dst, 'bin', '%s_smp' % tm_arch)) + install_tree('libso/%s_smp' % tm_arch, join_path(dst, 'libso', '%s_smp' % tm_arch)) + install_tree('mpirun_scripts/%s_smp' % tm_arch, join_path(dst, 'mpirun_scripts', '%s_smp' % tm_arch)) + else: + install_tree('bin/%s' % tm_arch, join_path(dst, 'bin', tm_arch)) + if '+mpi' in spec or '+smp' in spec: + install('mpirun_scripts/ccsdf12', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/dscf', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/grad', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/mpgrad', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/pnoccsd', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/rdgrad', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/ricc2', join_path(dst, 'mpirun_scripts')) + install('mpirun_scripts/ridft', join_path(dst, 'mpirun_scripts')) + + def setup_environment(self, spack_env, run_env): + if self.spec.satisfies('@:7.0.2'): + molecontrol_version = 'MoleControl_2.5' + + tm_arch=self.get_tm_arch() + + run_env.set('TURBODIR', join_path(self.prefix, 'TURBOMOLE')) + run_env.set('MOLE_CONTROL', join_path(self.prefix, 'TURBOMOLE', molecontrol_version)) + + run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'thermocalc')) + run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'scripts')) + if '+mpi' in self.spec: + run_env.set('PARA_ARCH', 'MPI') + run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'bin', '%s_mpi' % tm_arch)) + elif '+smp' in self.spec: + run_env.set('PARA_ARCH', 'SMP') + run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'bin', '%s_smp' % tm_arch)) + else: + run_env.prepend_path('PATH', join_path(self.prefix, 'TURBOMOLE', 'bin', tm_arch)) diff --git a/var/spack/repos/builtin/packages/zoltan/package.py b/var/spack/repos/builtin/packages/zoltan/package.py index e20ae81adb..738dfb508b 100644 --- a/var/spack/repos/builtin/packages/zoltan/package.py +++ b/var/spack/repos/builtin/packages/zoltan/package.py @@ -1,3 +1,4 @@ +import re, os, glob from spack import * class Zoltan(Package): @@ -12,8 +13,13 @@ class Zoltan(Package): base_url = "http://www.cs.sandia.gov/~kddevin/Zoltan_Distributions" version('3.83', '1ff1bc93f91e12f2c533ddb01f2c095f') + version('3.8', '9d8fba8a990896881b85351d4327c4a9') + version('3.6', '9cce794f7241ecd8dbea36c3d7a880f9') version('3.3', '5eb8f00bda634b25ceefa0122bd18d65') + variant('debug', default=False, description='Builds a debug version of the library') + variant('shared', default=True, description='Builds a shared version of the library') + variant('fortran', default=True, description='Enable Fortran support') variant('mpi', default=False, description='Enable MPI support') @@ -24,28 +30,49 @@ class Zoltan(Package): '--enable-f90interface' if '+fortan' in spec else '--disable-f90interface', '--enable-mpi' if '+mpi' in spec else '--disable-mpi', ] + config_cflags = [ + '-O0' if '+debug' in spec else '-O3', + '-g' if '+debug' in spec else '-g0', + ] + + if '+shared' in spec: + config_args.append('--with-ar=$(CXX) -shared $(LDFLAGS) -o') + config_args.append('RANLIB=echo') + config_cflags.append('-fPIC') if '+mpi' in spec: - config_args.append('--with-mpi=%s' % spec['mpi'].prefix) - config_args.append('--with-mpi-compilers=%s' % spec['mpi'].prefix.bin) config_args.append('CC=%s/mpicc' % spec['mpi'].prefix.bin) config_args.append('CXX=%s/mpicxx' % spec['mpi'].prefix.bin) + config_args.append('--with-mpi=%s' % spec['mpi'].prefix) + config_args.append('--with-mpi-compilers=%s' % spec['mpi'].prefix.bin) # NOTE: Early versions of Zoltan come packaged with a few embedded # library packages (e.g. ParMETIS, Scotch), which messes with Spack's # ability to descend directly into the package's source directory. - if spec.satisfies('@:3.3'): + if spec.satisfies('@:3.6'): cd('Zoltan_v%s' % self.version) mkdirp('build') cd('build') config_zoltan = Executable('../configure') - config_zoltan('--prefix=%s' % pwd(), *config_args) + config_zoltan( + '--prefix=%s' % pwd(), + '--with-cflags=%s' % ' '.join(config_cflags), + '--with-cxxflags=%s' % ' '.join(config_cflags), + *config_args) make() make('install') + # NOTE: Unfortunately, Zoltan doesn't provide any configuration options for + # the extension of the output library files, so this script must change these + # extensions as a post-processing step. + if '+shared' in spec: + for libpath in glob.glob('lib/*.a'): + libdir, libname = (os.path.dirname(libpath), os.path.basename(libpath)) + move(libpath, os.path.join(libdir, re.sub(r'\.a$', '.so', libname))) + mkdirp(prefix) move('include', prefix) move('lib', prefix) |