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# Copyright 2013-2020 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):
"""
The Dalto nprogram is designed to allow convenient,
automated determination of a largenumber of molecular properties
based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF or MC-srDFT
reference wave function.
"""
homepage = "https://daltonprogram.org"
git = 'https://gitlab.com/dalton/dalton.git'
version('2020.0', branch='Dalton2020.0', submodules=True)
depends_on('blas')
depends_on('lapack')
depends_on('mpi')
def setup_run_environment(self, env):
env.prepend_path('PATH', self.spec.prefix.join('dalton'))
def cmake_args(self):
spec = self.spec
args = ['-DENABLE_BUILTIN_BLAS=OFF',
'-DENABLE_BUILTIN_LAPACK=OFF',
'-DUSE_BUILTIN_LAPACK=OFF',
'-DENABLE_STATIC_LINKING=OFF',
'-DENABLE_MPI=ON',
'-DCMAKE_C_COMPILER={0}'.format(
spec['mpi'].prefix.bin.mpicc),
'-DCMAKE_CXX_COMPILER={0}'.format(
spec['mpi'].prefix.bin.mpicxx),
'-DCMAKE_Fortran_COMPILER={0}'.format(
spec['mpi'].prefix.bin.mpif90),
'-DMPIEXEC_MAX_NUMPROCS=128'
]
return args
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