diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 60 |
1 files changed, 31 insertions, 29 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 556dba34c2..10262be6a8 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -1,13 +1,13 @@ ############################################################################## -# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Copyright (c) 2013-2017, 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. +# For details, see https://github.com/spack/spack +# Please also see the NOTICE and LICENSE files 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 @@ -43,39 +43,41 @@ class Nwchem(Package): depends_on('python@2.7:2.8', type=('build', 'run')) + # first hash is sha256 of the patch (required for URL patches), + # second is sha256 for the archive. # 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') + ('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'ae04d4754c25fc324329dab085d4cc64148c94118ee702a7e14fce6152b4a0c5', 'cdfa8a5ae7d6ee09999407573b171beb91e37e1558a3bfb2d651982a85f0bc8f'), + ('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'ef2eadef89c055c4651ea807079577bd90e1bc99ef6c89f112f1f0e7560ec9b4', '76b8d3e1b77829b683234c8307fde55bc9249b87410914b605a76586c8f32dae'), + ('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', '56f9c4bab362d82fb30d97564469e77819985a38e15ccaf04f647402c1ee248e', 'aa17f03cbb22ad7d883e799e0fddad1b5957f5f30b09f14a1a2caeeb9663cc07'), + ('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', 'f05f09ca235ad222fe47d880bfd05a1b88d0148b990ca8c7437fa231924be04b', '569c5ee528f3922ee60ca831eb20ec6591633a36f80efa76cbbe41cabeb9b624'), + ('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'e3470fb5786ab30bf2eda3bb4acc1e4c48fb5e640a09554abecf7d22b315c8fd', 'aa693e645a98dbafbb990e26145d65b100d6075254933f36326cf00bac3c29e0'), + ('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', '75540e0436c12e193ed0b644cff41f5036d78c101f14141846083f03ad157afa', '1c0b0f1293e3b9b05e9e51e7d5b99977ccf1edb4b072872c8316452f6cea6f13'), + ('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '8c30f92730d15f923ec8a623e3b311291eb2ba8b9d5a9884716db69a18d14f24', '2ebb1a5575c44eef4139da91f0e1e60057b2eccdba7f57a8fb577e840c326cbb'), + ('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'a040df6f1d807402ce552ba6d35c9610d5efea7a9d6342bbfbf03c8d380a4058', 'dd65bfbae6b472b94c8ee81d74f6c3ece37c8fc8766ff7a3551d8005d44815b8'), + ('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '6fcd3920978ab95083483d5ed538cd9a6f2a80c2cafa0c5c7450fa5621f0a314', '8a78cb2af14314b92be9d241b801e9b9fed5527b9cb47a083134c7becdfa7cf1'), + ('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ca4312cd3ed1ceacdc3a7d258bb05b7824c393bf44f44c28a789ebeb29a8dba4', '6a16f0f589a5cbb8d316f68bd2e6a0d46cd47f1c699a4b256a3973130061f6c3'), + ('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', 'f8ac827fbc11f7d2a9d8ec840c6f79d4759ef782bd4d291f2e88ec81b1b230aa', 'c6f1a48338d196e1db22bcfc6087e2b2e6eea50a34d3a2b2d3e90cccf43742a9'), + ('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', 'c333a94ceb2c35a490f24b007485ac6e334e153b03cfc1d093b6037221a03517', '4af592c047dc3e0bc4962376ae2c6ca868eb7a0b40a347ed9b88e887016ad9ed'), + ('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '449d59983dc68c23b34e6581370b2fb3d5ea425b05c3182f0973e5b0e1a62651', 'd3b73431a68d6733eb7b669d471e18a83e03fa8e40c48e536fe8edecd99250ff'), + ('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '1dab87f23b210e941c765f7dd7cc2bed06d292a2621419dede73f10ba1ca1bcd', '139692215718cd7414896470c0cc8b7817a73ece1e4ca93bf752cf1081a195af'), + ('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', '8f8a5f8246bc1e42ef0137049acab4448a2e560339f44308703589adf753c148', '15cff43ab0509e0b0e83c49890032a848d6b7116bd6c8e5678e6c933f2d051ab'), + ('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', '173e17206a9099c3512b87e3f42441f5b089db82be1d2b306fe2a0070e5c8fad', '5dd82b9bd55583152295c999a0e4d72dd9d5c6ab7aa91117c2aae57a95a14ba1'), + ('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', 'c4a23592fdcfb1fb6b65bc6c1906ac36f9966eec4899c4329bc8ce12015d2495', '8be418e1f8750778a31056f1fdf2a693fa4a12ea86a531f1ddf6f3620421027e'), + ('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'ff33d5f1ccd33385ffbe6ce7a18ec1506d55652be6e7434dc8065af64c879aaa', 'fade16098a1f54983040cdeb807e4e310425d7f66358807554e08392685a7164'), + ('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '54c722fa807671d6bf1a056586f0923593319d09c654338e7dd461dcd29ff118', 'a6a233951eb254d8aff5b243ca648def21fa491807a66c442f59c437f040ee69') ] } # Iterate over patches - for condition, urls in urls_for_patches.iteritems(): - for url, md5 in urls: - patch(url, when=condition, level=0, md5=md5) + for condition, urls in urls_for_patches.items(): + for url, sha256, archive_sha256 in urls: + patch(url, when=condition, level=0, sha256=sha256, archive_sha256=archive_sha256) def install(self, spec, prefix): - scalapack = spec['scalapack'].scalapack_libs - lapack = spec['lapack'].lapack_libs - blas = spec['blas'].blas_libs + scalapack = spec['scalapack'].libs + lapack = spec['lapack'].libs + blas = spec['blas'].libs # see http://www.nwchem-sw.org/index.php/Compiling_NWChem args = [] args.extend([ @@ -88,7 +90,7 @@ class Nwchem(Package): 'MPI_LOC=%s' % spec['mpi'].prefix, 'USE_PYTHONCONFIG=y', 'PYTHONVERSION=%s' % spec['python'].version.up_to(2), - 'PYTHONHOME=%s' % spec['python'].prefix, + 'PYTHONHOME=%s' % spec['python'].home, 'BLASOPT=%s' % ((lapack + blas).ld_flags), 'BLAS_LIB=%s' % blas.ld_flags, 'LAPACK_LIB=%s' % lapack.ld_flags, |