# 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)