From c60cbab215efcd5fcd71ba318a4c9d1b4cc1e48d Mon Sep 17 00:00:00 2001 From: Edoardo Aprà Date: Tue, 13 Oct 2020 21:06:21 -0700 Subject: new release 7.0.2 (#19297) --- var/spack/repos/builtin/packages/nwchem/package.py | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 5bcc98cb19..41d5027d6b 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -11,11 +11,13 @@ import os class Nwchem(Package): """High-performance computational chemistry software""" - homepage = "http://nwchemgit.github.io" - url = "https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2" + homepage = "https://nwchemgit.github.io" + url = "https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2" tags = ['ecp', 'ecp-apps'] + version('7.0.2', sha256='9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7', + url='https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2') version('7.0.0', sha256='e3c6510627345be596f4079047e5e7b59e6c20599798ecfe122e3527f8ad6eb0', url='https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2') version('6.8.1', sha256='fd20f9ca1b410270a815e77e052ec23552f828526cd252709f798f589b2a6431', @@ -64,12 +66,12 @@ class Nwchem(Package): scalapack = spec['scalapack'].libs lapack = spec['lapack'].libs blas = spec['blas'].libs - # see http://www.nwchem-sw.org/index.php/Compiling_NWChem + # see https://nwchemgit.github.io/Compiling-NWChem.html 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 + # see https://nwchemgit.github.io/Special_AWCforum/sp/id7524 'CC=%s' % os.path.basename(spack_cc), 'FC=%s' % os.path.basename(spack_fc), 'USE_MPI=y', @@ -79,7 +81,8 @@ class Nwchem(Package): 'LAPACK_LIB=%s' % lapack.ld_flags, 'SCALAPACK_LIB=%s' % scalapack.ld_flags, 'NWCHEM_MODULES=all python', - 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max + 'NWCHEM_LONG_PATHS=Y', # by default NWCHEM_TOP is 64 char max + 'USE_NOIO=Y' # skip I/O algorithms ]) if spec.version < Version('7.0.0'): args.extend([ -- cgit v1.2.3-70-g09d2