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Psi4 tweaks

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This commit is contained in:
Adam J. Stewart 2016-06-13 16:14:16 -05:00
parent 9d99042fed
commit deb4f919cf
1 changed files with 7 additions and 15 deletions
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20
var/spack/repos/builtin/packages/psi4/package.py
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@ -38,13 +38,13 @@ class Psi4(Package):
variant('mpi', default=True, description='Enable MPI parallelization')
# Required dependencies
depends_on('python@2.7:')
depends_on('py-numpy')
depends_on('blas')
depends_on('lapack')
depends_on('cmake@3.0:')
depends_on('boost@1.55.0:+chrono+filesystem~mpi+python+regex+serialization+system+timer+thread', when='~mpi')
depends_on('boost@1.55.0:+chrono+filesystem+mpi+python+regex+serialization+system+timer+thread', when='+mpi')
depends_on('boost+chrono+filesystem~mpi+python+regex+serialization+system+timer+thread', when='~mpi')
depends_on('boost+chrono+filesystem+mpi+python+regex+serialization+system+timer+thread', when='+mpi')
depends_on('python')
depends_on('cmake')
depends_on('py-numpy')
# Optional dependencies
depends_on('mpi', when='+mpi')
@ -62,18 +62,10 @@ def install(self, spec, prefix):
'-DLAPACK_LIBRARIES={0}'.format(spec['lapack'].lapack_shared_lib),
'-DBOOST_INCLUDEDIR={0}'.format(spec['boost'].prefix.include),
'-DBOOST_LIBRARYDIR={0}'.format(spec['boost'].prefix.lib),
'-DENABLE_MPI={0}'.format('ON' if '+mpi' in spec else 'OFF'),
'-DENABLE_CHEMPS2=OFF'
]
if '+mpi' in spec:
cmake_args.extend([
'-DENABLE_MPI=ON'
#'-DMPI_C_COMPILER={0}'.format(spec['mpi'].mpicc)
#'-DMPI_C_INCLUDE_PATH={0}'.format(spec['mpi'].prefix.include),
])
else:
cmake_args.append('-DENABLE_MPI=OFF')
cmake_args.extend(std_cmake_args)
with working_dir('spack-build', create=True):