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>
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# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class GamessRiMp2Miniapp(MakefilePackage):
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"""The GAMESS RI-MP2 mini-app computes the correlation energy with the
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Hartree-Fock energy and wave-function given as inputs. The inputs
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were generated from GAMESS."""
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tags = ['proxy-app']
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homepage = "https://github.com/jkwack/GAMESS_RI-MP2_MiniApp"
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url = "https://github.com/jkwack/GAMESS_RI-MP2_MiniApp/archive/1.5.tar.gz"
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version('1.5', sha256='0ff4e8e556caa99ce1ab85c53e78932a32d2e2fa3c5d883fa321d5000f8a731e')
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depends_on('mpi')
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depends_on('lapack')
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build_directory = 'build_and_run'
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@property
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def build_targets(self):
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targets = [
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'rimp2-serial',
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'SDIR=../source',
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'FFLAGS_SERIAL=-cpp ' + self.compiler.openmp_flag,
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'LDFLAGS_ESSL={0}'.format(self.spec['lapack'].libs.ld_flags)
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]
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return targets
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def edit(self, spec, prefix):
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with working_dir('build_and_run'):
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copy('Makefile_OLCF', 'Makefile')
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def install(self, spec, prefix):
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mkdirp(prefix.bin)
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with working_dir('build_and_run'):
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install('rimp2-serial', prefix.bin)
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