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# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
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."""
homepage = "http://www.psicode.org/"
url = "https://github.com/psi4/psi4/archive/v1.3.2.tar.gz"
version('1.3.2', sha256='ed76c67803b6420f35f57a6dd31c47108b9145b8c9fced5c94cdc179f6b5fbf3')
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('python')
depends_on('cmake@3.3:', type='build')
depends_on('py-numpy', type=('build', 'run'))
# Optional dependencies
# TODO: add packages for these
# depends_on('perl')
# depends_on('erd')
# depends_on('pcm-solver')
# depends_on('chemps2')
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()),
'-DLAPACK_LIBRARIES={0}'.format(
spec['lapack'].libs.joined()),
'-DBOOST_INCLUDEDIR={0}'.format(spec['boost'].prefix.include),
'-DBOOST_LIBRARYDIR={0}'.format(spec['boost'].prefix.lib),
'-DENABLE_CHEMPS2=OFF'
]
@run_after('install')
def filter_compilers(self):
"""Run after install to tell the configuration files to
use the compilers that Spack built the package with.
If this isn't done, they'll have PLUGIN_CXX set to
Spack's generic cxx. We want it to be bound to
whatever compiler it was built with."""
spec = self.spec
prefix = spec.prefix
kwargs = {'ignore_absent': True, 'backup': False, 'string': True}
cc_files = ['bin/psi4-config']
cxx_files = ['bin/psi4-config', 'include/psi4/psiconfig.h']
template = 'share/psi4/plugin/Makefile.template'
for filename in cc_files:
filter_file(os.environ['CC'], self.compiler.cc,
os.path.join(prefix, filename), **kwargs)
for filename in cxx_files:
filter_file(os.environ['CXX'], self.compiler.cxx,
os.path.join(prefix, filename), **kwargs)
# The binary still keeps track of the compiler used to install Psi4
# and uses it when creating a plugin template
filter_file('@PLUGIN_CXX@', self.compiler.cxx,
os.path.join(prefix, template), **kwargs)
# The binary links to the build include directory instead of the
# installation include directory:
# https://github.com/psi4/psi4/issues/410
filter_file('@PLUGIN_INCLUDES@', '-I{0}'.format(
' -I'.join([
os.path.join(spec['psi4'].prefix.include, 'psi4'),
os.path.join(spec['boost'].prefix.include, 'boost'),
os.path.join(spec['python'].headers.directories[0]),
spec['lapack'].prefix.include,
spec['blas'].prefix.include,
'/usr/include'
])
), os.path.join(prefix, template), **kwargs)
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