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author | gmatteo <gmatteo@gmail.com> | 2016-10-12 00:22:46 +0200 |
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committer | Todd Gamblin <tgamblin@llnl.gov> | 2016-10-11 15:22:46 -0700 |
commit | 949766d92eade0919a2fe2bdb95de21e7f990d91 (patch) | |
tree | 431a45793c0890abd1bc755461b7473e8f52ef91 /var/spack/repos/builtin/packages/atompaw | |
parent | 37d125b8902d0dce8509a5af775513d403370fcf (diff) | |
download | spack-949766d92eade0919a2fe2bdb95de21e7f990d91.tar.gz spack-949766d92eade0919a2fe2bdb95de21e7f990d91.tar.bz2 spack-949766d92eade0919a2fe2bdb95de21e7f990d91.tar.xz spack-949766d92eade0919a2fe2bdb95de21e7f990d91.zip |
Abinit: Added package(s) (#1995)
* First version of Abinit package
* Ignore *.swp files
* Add libxc, etsf_io packages
* AtomPaw package
* Make Abinit depend on mpi@2: and external version of libxc, netcdf, hdf5, etsf_io
* etsf_io: install Fortran modules in prefix.include
* Remove etsf_io from abinit requirements
* Add libxc2.2.1 (required by Abinit and atompaw)
* Cleanup
* Run make check
* Cleanup
* Use ld_flags instead of hard-coded libs, fix pep8, add copyright
* Put scalapack before lapackblas
Diffstat (limited to 'var/spack/repos/builtin/packages/atompaw')
-rw-r--r-- | var/spack/repos/builtin/packages/atompaw/package.py | 63 |
1 files changed, 63 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/atompaw/package.py b/var/spack/repos/builtin/packages/atompaw/package.py new file mode 100644 index 0000000000..17d0ef8209 --- /dev/null +++ b/var/spack/repos/builtin/packages/atompaw/package.py @@ -0,0 +1,63 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## + +from spack import * + + +class Atompaw(Package): + """A Projector Augmented Wave (PAW) code for generating + atom-centered functions. + + Official website: http://pwpaw.wfu.edu + + User's guide: ~/doc/atompaw-usersguide.pdf + """ + homepage = "http://users.wfu.edu/natalie/papers/pwpaw/man.html" + url = "http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz" + + version('4.0.0.13', 'af4a042380356f6780183c4b325aad1d') + version('3.1.0.3', 'c996a277e11707887177f47bbb229aa6') + + depends_on("lapack") + depends_on("blas") + + # pin libxc version + depends_on("libxc@2.2.1") + + def install(self, spec, prefix): + options = ['--prefix=%s' % prefix] + + linalg = spec['lapack'].lapack_libs + spec['blas'].blas_libs + options.extend([ + "--with-linalg-libs=%s" % linalg.ld_flags, + "--enable-libxc", + "--with-libxc-incs=-I%s" % spec["libxc"].prefix.include, + "--with-libxc-libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib, + ]) + + configure(*options) + make(parallel=False) # parallel build fails + make("check") + make("install") |