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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
|
# Copyright 2013-2021 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)
# This is a partial copy of Spack Gromacs package
# - modified URL and versions
# - removed Plumed patches
# - calling original patch and cmake-related procedures to not duplicate them
# - simplified variants/dependencies because this fork starts at Gromacs 2021
import os
from spack.pkg.builtin.gromacs import Gromacs as BuiltinGromacs
class GromacsChainCoordinate(CMakePackage):
"""
A modification of GROMACS that implements the "chain coordinate", a reaction
coordinate for pore formation in membranes and stalk formation between membranes.
"""
homepage = 'https://gitlab.com/cbjh/gromacs-chain-coordinate/-/blob/main/README.md'
url = 'https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.1/gromacs-chain-coordinate-release-2021.chaincoord-0.1.tar.bz2'
git = 'https://gitlab.com/cbjh/gromacs-chain-coordinate.git'
maintainers = ['w8jcik']
version('main', branch='main')
version('2021.2-0.1', sha256="879fdd04662370a76408b72c9fbc4aff60a6387b459322ac2700d27359d0dd87",
url="https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.1/gromacs-chain-coordinate-release-2021.chaincoord-0.1.tar.bz2",
preferred=True)
variant('mpi', default=True,
description='Activate MPI support (disable for Thread-MPI support)')
variant('shared', default=True,
description='Enables the build of shared libraries')
variant(
'double', default=False,
description='Produces a double precision version of the executables')
variant('cuda', default=False, description='Enable CUDA support')
variant('opencl', default=False, description='Enable OpenCL support')
variant('sycl', default=False, description='Enable SYCL support')
variant('nosuffix', default=False, description='Disable default suffixes')
variant('build_type', default='RelWithDebInfo',
description='The build type to build',
values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
'Reference', 'RelWithAssert', 'Profile'))
variant('openmp', default=True,
description='Enables OpenMP at configure time')
variant('hwloc', default=True,
description='Use the hwloc portable hardware locality library')
variant('lapack', default=False,
description='Enables an external LAPACK library')
variant('blas', default=False,
description='Enables an external BLAS library')
variant('cycle_subcounters', default=False,
description='Enables cycle subcounters')
depends_on('mpi', when='+mpi')
depends_on('fftw-api@3')
depends_on('cmake@3.16.0:3', type='build')
depends_on('cuda', when='+cuda')
depends_on('sycl', when='+sycl')
depends_on('lapack', when='+lapack')
depends_on('blas', when='+blas')
depends_on('hwloc', when='+hwloc')
filter_compiler_wrappers(
'*.cmake',
relative_root=os.path.join('share', 'cmake', 'gromacs_mpi'))
filter_compiler_wrappers(
'*.cmake',
relative_root=os.path.join('share', 'cmake', 'gromacs'))
def patch(self):
BuiltinGromacs.patch(self)
def cmake_args(self):
return super(GromacsChainCoordinate, self).cmake_args()
def check(self):
"""The default 'test' targets does not compile the test programs"""
with working_dir(self.build_directory):
if self.generator == 'Unix Makefiles':
self._if_make_target_execute('check')
elif self.generator == 'Ninja':
self._if_ninja_target_execute('check')
|
