py-gpaw package with variants for MPI, FFTW and ScaLAPACK (#7373)
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simo-tuomisto
Massimiliano Culpo
parent
0f114d9718
commit
da48d3113c
2 changed files with 108 additions and 0 deletions
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@ -33,6 +33,7 @@ class PyAse(PythonPackage):
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homepage = "https://wiki.fysik.dtu.dk/ase/"
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url = "https://pypi.io/packages/source/a/ase/ase-3.13.0.tar.gz"
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version('3.15.0', '65a0143753517c2df157e53bd29a18e3')
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version('3.13.0', 'e946a0addc5b61e5e2e75857e0f99b89')
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depends_on('python@2.6:')
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107
var/spack/repos/builtin/packages/py-gpaw/package.py
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107
var/spack/repos/builtin/packages/py-gpaw/package.py
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@ -0,0 +1,107 @@
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##############################################################################
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# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/spack/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class PyGpaw(PythonPackage):
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"""GPAW is a density-functional theory (DFT) Python code based on the
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projector-augmented wave (PAW) method and the atomic simulation environment
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(ASE)."""
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homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
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url = "https://pypi.io/packages/source/g/gpaw/gpaw-1.3.0.tar.gz"
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version('1.3.0', '82e8c80e637696248db00b5713cdffd1')
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variant('mpi', default=True, description='Build with MPI support')
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variant('scalapack', default=False,
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description='Build with ScaLAPACK support')
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variant('fftw', default=True, description='Build with FFTW support')
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depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
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depends_on('python@2.6:')
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depends_on('py-ase@3.13.0:', type=('build', 'run'))
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depends_on('py-numpy +blas +lapack', type=('build', 'run'))
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depends_on('py-scipy', type=('build', 'run'))
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depends_on('libxc')
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw+mpi', when='+fftw +mpi')
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depends_on('fftw~mpi', when='+fftw ~mpi')
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depends_on('scalapack', when='+scalapack')
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def patch(self):
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spec = self.spec
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# For build notes see https://wiki.fysik.dtu.dk/gpaw/install.html
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libxc = spec['libxc']
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blas = spec['blas']
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lapack = spec['lapack']
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libs = blas.libs + lapack.libs + libxc.libs
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include_dirs = [
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blas.prefix.include,
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lapack.prefix.include,
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libxc.prefix.include
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]
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if '+mpi' in spec:
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libs += spec['mpi'].libs
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mpi_include_dirs = repr([spec['mpi'].prefix.include])
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mpi_library_dirs = repr(list(spec['mpi'].libs.directories))
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include_dirs.append(spec['mpi'].prefix.include)
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if '+scalapack' in spec:
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libs += spec['scalapack'].libs
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include_dirs.append(spec['scalapack'].prefix.include)
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scalapack_macros = repr([
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('GPAW_NO_UNDERSCORE_CBLACS', '1'),
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('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')
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])
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if '+fftw' in spec:
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libs += spec['fftw'].libs
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include_dirs.append(spec['fftw'].prefix.include)
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lib_dirs = list(libs.directories)
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libs = list(libs.names)
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rpath_str = ':'.join(self.rpath)
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with open('customize.py', 'w') as f:
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f.write("libraries = {0}\n".format(repr(libs)))
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f.write("include_dirs = {0}\n".format(repr(include_dirs)))
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f.write("library_dirs = {0}\n".format(repr(lib_dirs)))
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f.write(
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"extra_link_args += ['-Wl,-rpath={0}']\n".format(rpath_str)
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)
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if '+mpi' in spec:
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f.write("define_macros += [('PARALLEL', '1')]\n")
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f.write("compiler='{0}'\n".format(spec['mpi'].mpicc))
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f.write("mpicompiler = '{0}'\n".format(spec['mpi'].mpicc))
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f.write("mpi_include_dirs = {0}\n".format(mpi_include_dirs))
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f.write("mpi_library_dirs = {0}\n".format(mpi_library_dirs))
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else:
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f.write("compiler='{0}'\n".format(self.compiler.cc))
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f.write("mpicompiler = None\n")
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if '+scalapack' in spec:
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f.write("scalapack = True\n")
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f.write("define_macros += {0}\n".format(scalapack_macros))
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