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| author | Christoph Junghans <junghans@lanl.gov> | 2020-09-09 16:10:59 -0600 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-09-09 16:10:59 -0600 |
| commit | 691e46c4f54138ed87a7afe48a83050a92b5c239 (patch) | |
| tree | e264fbe40a5039ee2ec3b27f92082d09bdd9c09e /var | |
| parent | f1652e89afad87fced911d629fab63c72af8724c (diff) | |
| download | spack-691e46c4f54138ed87a7afe48a83050a92b5c239.tar.gz spack-691e46c4f54138ed87a7afe48a83050a92b5c239.tar.bz2 spack-691e46c4f54138ed87a7afe48a83050a92b5c239.tar.xz spack-691e46c4f54138ed87a7afe48a83050a92b5c239.zip | |
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>
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/gamess-ri-mp2-miniapp/package.py | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/gamess-ri-mp2-miniapp/package.py b/var/spack/repos/builtin/packages/gamess-ri-mp2-miniapp/package.py new file mode 100644 index 0000000000..bff82af2cb --- /dev/null +++ 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) |