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-rw-r--r--var/spack/repos/builtin/packages/dalton/package.py46
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
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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