diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/psi4/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/psi4/package.py | 35 |
1 files changed, 12 insertions, 23 deletions
diff --git a/var/spack/repos/builtin/packages/psi4/package.py b/var/spack/repos/builtin/packages/psi4/package.py index 41633ffceb..3c50a8413c 100644 --- a/var/spack/repos/builtin/packages/psi4/package.py +++ b/var/spack/repos/builtin/packages/psi4/package.py @@ -26,7 +26,7 @@ from spack import * import os -class Psi4(Package): +class Psi4(CMakePackage): """Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties.""" @@ -36,20 +36,16 @@ class Psi4(Package): version('0.5', '53041b8a9be3958384171d0d22f9fdd0') + variant('build_type', default='Release', + description='The build type to build', + values=('Debug', 'Release')) + # Required dependencies depends_on('blas') depends_on('lapack') - depends_on('boost' - '+chrono' - '+filesystem' - '+python' - '+regex' - '+serialization' - '+system' - '+timer' - '+thread') + depends_on('boost+chrono+filesystem+python+regex+serialization+system+timer+thread') depends_on('python') - depends_on('cmake', type='build') + depends_on('cmake@3.3:', type='build') depends_on('py-numpy', type=('build', 'run')) # Optional dependencies @@ -59,8 +55,10 @@ class Psi4(Package): # depends_on('pcm-solver') # depends_on('chemps2') - def install(self, spec, prefix): - cmake_args = [ + def cmake_args(self): + spec = self.spec + + return [ '-DBLAS_TYPE={0}'.format(spec['blas'].name.upper()), '-DBLAS_LIBRARIES={0}'.format(spec['blas'].libs.joined()), '-DLAPACK_TYPE={0}'.format(spec['lapack'].name.upper()), @@ -71,16 +69,7 @@ class Psi4(Package): '-DENABLE_CHEMPS2=OFF' ] - cmake_args.extend(std_cmake_args) - - with working_dir('spack-build', create=True): - cmake('..', *cmake_args) - - make() - make('install') - - self.filter_compilers(spec, prefix) - + @run_after('install') def filter_compilers(self, spec, prefix): """Run after install to tell the configuration files to use the compilers that Spack built the package with. |