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Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 157 |
1 files changed, 157 insertions, 0 deletions
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..0dcd249f74 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -0,0 +1,157 @@ +############################################################################## +# 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('scalapack') + + depends_on('python@2.7:2.8', type=nolink) + + # patches for 6.6-27746: + # TODO: add support for achived patches, i.e. + # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz + patch('Config_libs66.patch', when='@6.6', level=0) + patch('Gcc6_optfix.patch', when='@6.6', level=0) + patch('Util_gnumakefile.patch', when='@6.6', level=0) + patch('cosmo_dftprint.patch', when='@6.6', level=0) + patch('cosmo_meminit.patch', when='@6.6', level=0) + patch('dplot_tolrho.patch', when='@6.6', level=0) + patch('driver_smalleig.patch', when='@6.6', level=0) + patch('ga_argv.patch', when='@6.6', level=0) + patch('ga_defs.patch', when='@6.6', level=0) + patch('raman_displ.patch', when='@6.6', level=0) + patch('sym_abelian.patch', when='@6.6', level=0) + patch('tddft_mxvec20.patch', when='@6.6', level=0) + patch('tools_lib64.patch', when='@6.6', level=0) + patch('txs_gcc6.patch', when='@6.6', level=0) + patch('Util_getppn.patch', when='@6.6', level=0) + patch('xccvs98.patch', when='@6.6', level=0) + patch('zgesdv.patch', when='@6.6', level=0) + patch('Gcc6_macs_optfix.patch', when='@6.6', level=0) + + 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), + 'PYTHONHOME=%s' % spec['python'].prefix, + 'BLASOPT=%s %s' % ( + to_link_flags(spec['lapack'].lapack_shared_lib), + to_link_flags(spec['blas'].blas_shared_lib)), + 'BLAS_LIB=%s' % to_link_flags(spec['blas'].blas_shared_lib), + 'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib), + 'USE_SCALAPACK=y', + 'SCALAPACK=%s' % spec['scalapack'].fc_link, + 'NWCHEM_MODULES=all python', + 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max + ]) + + # TODO: query if blas/lapack/scalapack uses 64bit Ints + # A flag to distinguish between 32bit and 64bit integers in linear + # algebra (Blas, Lapack, Scalapack) + use32bitLinAlg = True + + if use32bitLinAlg: + args.extend([ + 'USE_64TO32=y', + 'BLAS_SIZE=4', + 'LAPACK_SIZE=4', + 'SCALAPACK_SIZE=4' + ]) + else: + args.extend([ + 'BLAS_SIZE=8', + 'LAPACK_SIZE=8' + 'SCALAPACK_SIZE=8' + ]) + + 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) + if use32bitLinAlg: + make('64_to_32', *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) |