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| -rw-r--r-- | var/spack/repos/builtin/packages/dalton/package.py | 46 |
1 files changed, 46 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/dalton/package.py b/var/spack/repos/builtin/packages/dalton/package.py new file mode 100644 index 0000000000..7b508f9364 --- /dev/null +++ b/var/spack/repos/builtin/packages/dalton/package.py @@ -0,0 +1,46 @@ +# 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 |