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Commit deb4f919 authored by Adam J. Stewart's avatar Adam J. Stewart
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Psi4 tweaks

parent 9d99042f
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...@@ -38,13 +38,13 @@ class Psi4(Package): ...@@ -38,13 +38,13 @@ class Psi4(Package):
variant('mpi', default=True, description='Enable MPI parallelization') variant('mpi', default=True, description='Enable MPI parallelization')
# Required dependencies # Required dependencies
depends_on('python@2.7:')
depends_on('py-numpy')
depends_on('blas') depends_on('blas')
depends_on('lapack') depends_on('lapack')
depends_on('cmake@3.0:') depends_on('boost+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@1.55.0:+chrono+filesystem+mpi+python+regex+serialization+system+timer+thread', when='+mpi') depends_on('python')
depends_on('cmake')
depends_on('py-numpy')
# Optional dependencies # Optional dependencies
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
...@@ -62,23 +62,15 @@ def install(self, spec, prefix): ...@@ -62,23 +62,15 @@ def install(self, spec, prefix):
'-DLAPACK_LIBRARIES={0}'.format(spec['lapack'].lapack_shared_lib), '-DLAPACK_LIBRARIES={0}'.format(spec['lapack'].lapack_shared_lib),
'-DBOOST_INCLUDEDIR={0}'.format(spec['boost'].prefix.include), '-DBOOST_INCLUDEDIR={0}'.format(spec['boost'].prefix.include),
'-DBOOST_LIBRARYDIR={0}'.format(spec['boost'].prefix.lib), '-DBOOST_LIBRARYDIR={0}'.format(spec['boost'].prefix.lib),
'-DENABLE_MPI={0}'.format('ON' if '+mpi' in spec else 'OFF'),
'-DENABLE_CHEMPS2=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) cmake_args.extend(std_cmake_args)
with working_dir('spack-build', create=True): with working_dir('spack-build', create=True):
cmake('..', *cmake_args) cmake('..', *cmake_args)
make() make()
#ctest() # ctest()
make('install') make('install')
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