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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 | 170 |
1 files changed, 170 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..556dba34c2 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -0,0 +1,170 @@ +############################################################################## +# 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 +import os + + +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=('build', 'run')) + + # patches for 6.6-27746: + urls_for_patches = { + '@6.6': [ + ('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'f91c6a04df56e228fe946291d2f38c9a'), + ('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'b71e8dbad27f1c97b60a53ec34d3f6e0'), + ('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', 'cc4be792e7b5128c3f9b7b1167ade2cf'), + ('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', '1d94685bf3b72d8ecd40c46334348ca7'), + ('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'b19cade61c787916a73a4aaf6e2445d6'), + ('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', 'b9aecc516a3551dcf871cb2f066598cb'), + ('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '0a5bdad63d2d0ffe46b28db7ad6d9cec'), + ('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'c3f609947220c0adb524b02c316b5564'), + ('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '7a665c981cfc17187455e1826f095f6f'), + ('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ed334ca0b2fe81ce103ef8cada990c4c'), + ('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', '0c3cab4d5cbef5acac16ffc5e6f869ef'), + ('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', '8fd5a11622968ef4351bd3d5cddce8f2'), + ('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '64dcf27f3c6ced2cadfb504fa66e9d08'), + ('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '56595a7252da051da13f94edc54fe059'), + ('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', 'c6642c21363c09223784b47b8636047d'), + ('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', 'af74ea2e32088030137001ce5cb047c5'), + ('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', '8dec8ee198bf5ec4c3a22a6dbf31683c'), + ('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'a891a2713aac8b0423c8096461c243eb'), + ('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '2dc997d4ab3719ac7964201adbc6fd79') + ] + } + # Iterate over patches + for condition, urls in urls_for_patches.iteritems(): + for url, md5 in urls: + patch(url, when=condition, level=0, md5=md5) + + def install(self, spec, prefix): + scalapack = spec['scalapack'].scalapack_libs + lapack = spec['lapack'].lapack_libs + blas = spec['blas'].blas_libs + # see http://www.nwchem-sw.org/index.php/Compiling_NWChem + args = [] + args.extend([ + 'NWCHEM_TOP=%s' % self.stage.source_path, + # NWCHEM is picky about FC and CC. They should NOT be full path. + # see http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id7524 + 'CC=%s' % os.path.basename(spack_cc), + 'FC=%s' % os.path.basename(spack_fc), + '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' % ((lapack + blas).ld_flags), + 'BLAS_LIB=%s' % blas.ld_flags, + 'LAPACK_LIB=%s' % lapack.ld_flags, + 'USE_SCALAPACK=y', + 'SCALAPACK=%s' % scalapack.ld_flags, + '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) |