diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 33 |
1 files changed, 22 insertions, 11 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index afc1451c0d..5bcc98cb19 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -11,22 +11,23 @@ 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" + 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" tags = ['ecp', 'ecp-apps'] + 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', url='https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-srconly.2018-06-14.tar.bz2') - version('6.8', sha256='8401d9f4cce2f653a38639df61260b06be580ff0e1b8d77ed3262da159b372a6', - url='https://github.com/nwchemgit/nwchem/archive/v6.8-release.tar.gz') depends_on('blas') depends_on('lapack') depends_on('mpi') depends_on('scalapack') - - depends_on('python@2.7:2.8', type=('build', 'link', 'run')) + depends_on('python@3:', when='@7:', type=('build', 'link', 'run')) + depends_on('python@2.7:2.8', when='@:6', type=('build', 'link', 'run')) + conflicts('%gcc@10:', when='@:6', msg='NWChem versions prior to 7.0.0 do not build with GCC 10') # first hash is sha256 of the patch (required for URL patches), # second is sha256 for the archive. @@ -72,18 +73,20 @@ class Nwchem(Package): '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'].home, '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, + 'SCALAPACK_LIB=%s' % scalapack.ld_flags, 'NWCHEM_MODULES=all python', 'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max ]) + if spec.version < Version('7.0.0'): + args.extend([ + 'PYTHONVERSION=%s' % spec['python'].version.up_to(2), + 'PYTHONHOME=%s' % spec['python'].home, + 'USE_PYTHONCONFIG=Y', + ]) # TODO: query if blas/lapack/scalapack uses 64bit Ints # A flag to distinguish between 32bit and 64bit integers in linear @@ -155,3 +158,11 @@ class Nwchem(Package): with open(".nwchemrc", 'w') as f: f.write(nwchemrc) install(".nwchemrc", share_path) + + def setup_run_environment(self, env): + env.set('NWCHEM_BASIS_LIBRARY', join_path( + self.prefix, + 'share/nwchem/libraries/')) + env.set('NWCHEM_NWPW_LIBRARY', join_path( + self.prefix, + 'share/nwchem/libraryps/')) |