Packages/gamess ri mp2 mini app (#18595)

* gamess-ri-mp2-miniapp: initial import * flake8 * Update var/spack/repos/builtin/packages/gamess-ri-mp2-miniapp/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2020-09-09 16:10:59 -06:00 · 2020-09-09 16:10:59 -06:00 · 691e46c4f5
commit 691e46c4f5
parent f1652e89af
1 changed files with 44 additions and 0 deletions
--- a/var/spack/repos/builtin/packages/gamess-ri-mp2-miniapp/package.py
+++ b/var/spack/repos/builtin/packages/gamess-ri-mp2-miniapp/package.py
@ -0,0 +1,44 @@
+# 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 GamessRiMp2Miniapp(MakefilePackage):
+    """The GAMESS RI-MP2 mini-app computes the correlation energy with the
+       Hartree-Fock energy and wave-function given as inputs. The inputs
+       were generated from GAMESS."""
+
+    tags = ['proxy-app']
+
+    homepage = "https://github.com/jkwack/GAMESS_RI-MP2_MiniApp"
+    url      = "https://github.com/jkwack/GAMESS_RI-MP2_MiniApp/archive/1.5.tar.gz"
+
+    version('1.5', sha256='0ff4e8e556caa99ce1ab85c53e78932a32d2e2fa3c5d883fa321d5000f8a731e')
+
+    depends_on('mpi')
+    depends_on('lapack')
+
+    build_directory = 'build_and_run'
+
+    @property
+    def build_targets(self):
+        targets = [
+            'rimp2-serial',
+            'SDIR=../source',
+            'FFLAGS_SERIAL=-cpp ' + self.compiler.openmp_flag,
+            'LDFLAGS_ESSL={0}'.format(self.spec['lapack'].libs.ld_flags)
+        ]
+
+        return targets
+
+    def edit(self, spec, prefix):
+        with working_dir('build_and_run'):
+            copy('Makefile_OLCF', 'Makefile')
+
+    def install(self, spec, prefix):
+        mkdirp(prefix.bin)
+        with working_dir('build_and_run'):
+            install('rimp2-serial', prefix.bin)