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# Copyright 2013-2023 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.package 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)
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