blob: 823cd51cd864185d911903f829b1b06141d6d907 (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
|
# 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)
|
