From a44beee172ec0b666b6caa46e320acffe7430cc7 Mon Sep 17 00:00:00 2001
From: Denis Davydov <davydden@gmail.com>
Date: Mon, 22 Aug 2016 17:25:19 +0200
Subject: nwchem: add new package

---
 var/spack/repos/builtin/packages/nwchem/package.py | 112 +++++++++++++++++++++
 1 file changed, 112 insertions(+)
 create mode 100644 var/spack/repos/builtin/packages/nwchem/package.py

(limited to 'var')

diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py
new file mode 100644
index 0000000000..f77099f244
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/package.py
@@ -0,0 +1,112 @@
+##############################################################################
+# 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 *
+import sys
+
+
+class Nwchem(Package):
+    """High-performance computational chemistry software"""
+
+    homepage = "http://www.nwchem-sw.org"
+    url      = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz"
+
+    version('6.6', 'c581001c004ea5e5dfacb783385825e3',
+            url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz')
+
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('mpi')
+
+    depends_on('python@2.7:2.8', type='build')
+
+    # TODO:
+    # depends_on('scalapack')
+
+    def install(self, spec, prefix):
+        # see http://www.nwchem-sw.org/index.php/Compiling_NWChem
+
+        args = []
+        args.extend([
+            'NWCHEM_TOP=%s' % self.stage.source_path,
+            'USE_MPI=y',
+            'MPI_LOC=%s' % spec['mpi'].prefix,
+            'USE_PYTHONCONFIG=y',
+            'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
+            'BLASOPT=%s %s' % (
+                to_link_flags(spec['lapack'].lapack_shared_lib),
+                to_link_flags(spec['blas'].blas_shared_lib)),
+            'NWCHEM_MODULES=all',
+            'NWCHEM_LONG_PATHS=Y'  # by default NWCHEM_TOP is 64 char max
+        ])
+
+        if sys.platform == 'darwin':
+            target = 'MACX64'
+            args.extend([
+                'CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS'
+            ])
+        else:
+            target = 'LINUX64'
+
+        args.extend(['NWCHEM_TARGET=%s' % target])
+
+        with working_dir('src'):
+            make('nwchem_config', *args)
+            make(*args)
+
+            #  need to install by hand. Follow Ubuntu:
+            #  http://packages.ubuntu.com/trusty/all/nwchem-data/filelist
+            #  http://packages.ubuntu.com/trusty/amd64/nwchem/filelist
+            share_path = join_path(prefix, 'share', 'nwchem')
+            mkdirp(prefix.bin)
+
+            install_tree('data', share_path)
+            install_tree(join_path('basis', 'libraries'),
+                         join_path(share_path, 'libraries'))
+            install_tree(join_path('nwpw', 'libraryps'),
+                         join_path(share_path, 'libraryps'))
+
+            b_path = join_path(self.stage.source_path, 'bin',
+                               target, 'nwchem')
+            chmod = which('chmod')
+            chmod('+x', b_path)
+            install(b_path, prefix.bin)
+
+            # Finally, make user's life easier by creating a .nwchemrc file
+            # to point to the required data files.
+            nwchemrc = """\
+   nwchem_basis_library {data}/libraries/
+   nwchem_nwpw_library {data}/libraryps/
+   ffield amber
+   amber_1 {data}/amber_s/
+   amber_2 {data}/amber_q/
+   amber_3 {data}/amber_x/
+   amber_4 {data}/amber_u/
+   spce    {data}/solvents/spce.rst
+   charmm_s {data}/charmm_s/
+   charmm_x {data}/charmm_x/
+""".format(data=share_path)
+            with open(".nwchemrc", 'w') as f:
+                f.write(nwchemrc)
+            install(".nwchemrc", share_path)
-- 
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