171 lines
7.4 KiB
Python
171 lines
7.4 KiB
Python
##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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import sys
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import os
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class Nwchem(Package):
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"""High-performance computational chemistry software"""
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homepage = "http://www.nwchem-sw.org"
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url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz"
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version('6.6', 'c581001c004ea5e5dfacb783385825e3',
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url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz')
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depends_on('blas')
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depends_on('lapack')
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depends_on('mpi')
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depends_on('scalapack')
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depends_on('python@2.7:2.8', type=('build', 'run'))
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# patches for 6.6-27746:
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urls_for_patches = {
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'@6.6': [
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('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'f91c6a04df56e228fe946291d2f38c9a'),
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('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'b71e8dbad27f1c97b60a53ec34d3f6e0'),
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('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', 'cc4be792e7b5128c3f9b7b1167ade2cf'),
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('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', '1d94685bf3b72d8ecd40c46334348ca7'),
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('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'b19cade61c787916a73a4aaf6e2445d6'),
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('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', 'b9aecc516a3551dcf871cb2f066598cb'),
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('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '0a5bdad63d2d0ffe46b28db7ad6d9cec'),
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('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'c3f609947220c0adb524b02c316b5564'),
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('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '7a665c981cfc17187455e1826f095f6f'),
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('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ed334ca0b2fe81ce103ef8cada990c4c'),
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('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', '0c3cab4d5cbef5acac16ffc5e6f869ef'),
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('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', '8fd5a11622968ef4351bd3d5cddce8f2'),
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('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '64dcf27f3c6ced2cadfb504fa66e9d08'),
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('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '56595a7252da051da13f94edc54fe059'),
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('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', 'c6642c21363c09223784b47b8636047d'),
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('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', 'af74ea2e32088030137001ce5cb047c5'),
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('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', '8dec8ee198bf5ec4c3a22a6dbf31683c'),
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('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'a891a2713aac8b0423c8096461c243eb'),
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('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '2dc997d4ab3719ac7964201adbc6fd79')
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]
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}
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# Iterate over patches
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for condition, urls in urls_for_patches.items():
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for url, md5 in urls:
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patch(url, when=condition, level=0, md5=md5)
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def install(self, spec, prefix):
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scalapack = spec['scalapack'].libs
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lapack = spec['lapack'].libs
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blas = spec['blas'].libs
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# see http://www.nwchem-sw.org/index.php/Compiling_NWChem
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args = []
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args.extend([
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'NWCHEM_TOP=%s' % self.stage.source_path,
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# NWCHEM is picky about FC and CC. They should NOT be full path.
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# see http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id7524
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'CC=%s' % os.path.basename(spack_cc),
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'FC=%s' % os.path.basename(spack_fc),
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'USE_MPI=y',
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'MPI_LOC=%s' % spec['mpi'].prefix,
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'USE_PYTHONCONFIG=y',
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'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
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'PYTHONHOME=%s' % spec['python'].home,
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'BLASOPT=%s' % ((lapack + blas).ld_flags),
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'BLAS_LIB=%s' % blas.ld_flags,
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'LAPACK_LIB=%s' % lapack.ld_flags,
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'USE_SCALAPACK=y',
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'SCALAPACK=%s' % scalapack.ld_flags,
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'NWCHEM_MODULES=all python',
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'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
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])
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# TODO: query if blas/lapack/scalapack uses 64bit Ints
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# A flag to distinguish between 32bit and 64bit integers in linear
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# algebra (Blas, Lapack, Scalapack)
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use32bitLinAlg = True
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if use32bitLinAlg:
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args.extend([
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'USE_64TO32=y',
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'BLAS_SIZE=4',
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'LAPACK_SIZE=4',
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'SCALAPACK_SIZE=4'
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])
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else:
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args.extend([
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'BLAS_SIZE=8',
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'LAPACK_SIZE=8'
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'SCALAPACK_SIZE=8'
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])
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if sys.platform == 'darwin':
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target = 'MACX64'
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args.extend([
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'CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS'
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])
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else:
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target = 'LINUX64'
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args.extend(['NWCHEM_TARGET=%s' % target])
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with working_dir('src'):
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make('nwchem_config', *args)
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if use32bitLinAlg:
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make('64_to_32', *args)
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make(*args)
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# need to install by hand. Follow Ubuntu:
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# http://packages.ubuntu.com/trusty/all/nwchem-data/filelist
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# http://packages.ubuntu.com/trusty/amd64/nwchem/filelist
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share_path = join_path(prefix, 'share', 'nwchem')
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mkdirp(prefix.bin)
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install_tree('data', share_path)
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install_tree(join_path('basis', 'libraries'),
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join_path(share_path, 'libraries'))
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install_tree(join_path('nwpw', 'libraryps'),
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join_path(share_path, 'libraryps'))
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b_path = join_path(self.stage.source_path, 'bin',
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target, 'nwchem')
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chmod = which('chmod')
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chmod('+x', b_path)
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install(b_path, prefix.bin)
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# Finally, make user's life easier by creating a .nwchemrc file
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# to point to the required data files.
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nwchemrc = """\
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nwchem_basis_library {data}/libraries/
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nwchem_nwpw_library {data}/libraryps/
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ffield amber
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amber_1 {data}/amber_s/
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amber_2 {data}/amber_q/
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amber_3 {data}/amber_x/
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amber_4 {data}/amber_u/
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spce {data}/solvents/spce.rst
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charmm_s {data}/charmm_s/
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charmm_x {data}/charmm_x/
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""".format(data=share_path)
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with open(".nwchemrc", 'w') as f:
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f.write(nwchemrc)
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install(".nwchemrc", share_path)
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