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# Copyright 2013-2022 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 *
class Dalton(CMakePackage):
"""Molecular electronic-structure program with extensive
functionality for calculations of molecular properties
at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory.
"""
homepage = "https://daltonprogram.org"
git = 'https://gitlab.com/dalton/dalton.git'
maintainers = ['foeroyingur']
version('master', branch='master', submodules=True)
version('2020.0', tag='2020.0', submodules=True)
version('2018.2', tag='2018.2', submodules=True)
variant('build_type', default='Release', values=('Debug', 'Release'),
description='CMake build type')
variant('ilp64', default=False, description='Use 64-bit integers')
variant('mpi', default=True, description='Use MPI')
variant('gen1int', default=True, description='Build Gen1Int library')
variant('pelib', default=True, when='~ilp64',
description='Build PE library to enable polarizable embedding calculations')
variant('pde', default=True, when='@2020.0: +pelib',
description='Enable polarizable density embedding through the PE library')
variant('qfitlib', default=True, description='Build QFIT library')
depends_on('cmake@3.1:', type='build')
depends_on('blas', type='link')
depends_on('lapack', type='link')
with when('+pde'):
depends_on('hdf5+fortran', when='+mpi', type='link')
depends_on('hdf5+fortran~mpi', when='~mpi', type='link')
depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
patch('pelib-master.patch', when='@master+mpi+pelib%gcc@10:',
working_dir='external/pelib')
patch('pelib-2020.0.patch', when='@2020.0+mpi+pelib%gcc@10:',
working_dir='external/pelib')
patch('soppa-2018.2.patch', when='@2018.2%intel')
patch('cbiexc-2018.2.patch', when='@2018.2%intel')
conflicts('%gcc@10:', when='@2018.2',
msg='Dalton 2018.2 cannot be built with GCC >= 10, please use an older'
' version or a different compiler suite.')
def setup_run_environment(self, env):
env.prepend_path('PATH', self.spec.prefix.join('dalton'))
def cmake_args(self):
math_libs = self.spec['lapack'].libs + self.spec['blas'].libs
if '+mpi' in self.spec:
env['CC'] = self.spec['mpi'].mpicc
env['CXX'] = self.spec['mpi'].mpicxx
env['F77'] = self.spec['mpi'].mpif77
env['FC'] = self.spec['mpi'].mpifc
args = ['-DEXPLICIT_LIBS:STRING={0}'.format(math_libs.ld_flags),
self.define('ENABLE_AUTO_BLAS', False),
self.define('ENABLE_AUTO_LAPACK', False),
self.define_from_variant('ENABLE_MPI', variant='mpi'),
self.define_from_variant('ENABLE_64BIT_INTEGERS', variant='ilp64'),
self.define_from_variant('ENABLE_GEN1INT', variant='gen1int'),
self.define_from_variant('ENABLE_PELIB', variant='pelib'),
self.define_from_variant('ENABLE_PDE', variant='pde'),
self.define_from_variant('ENABLE_QFITLIB', variant='qfitlib')]
return args
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