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

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")