dalton: New package. (#20130)

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