45 lines
1.3 KiB
Python
45 lines
1.3 KiB
Python
# Copyright 2013-2022 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)
|