blob: 1133d5d1dca549e6249d2ec37105e7eafb35c0b5 (
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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
|
# 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 *
from spack.pkg.builtin.gromacs import Gromacs
class GromacsChainCoordinate(Gromacs):
"""
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-0.2/gromacs-chain-coordinate-release-2021.chaincoord-0.2.tar.bz2"
git = "https://gitlab.com/cbjh/gromacs-chain-coordinate.git"
maintainers("w8jcik")
version("main", branch="main")
version(
"2021.5-0.2",
sha256="33dda1e39cd47c5ae32b5455af8534225d3888fd7e4968f499b8483620fa770a",
url="https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.2/gromacs-chain-coordinate-release-2021.chaincoord-0.2.tar.bz2",
)
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",
)
conflicts("+plumed")
def remove_parent_versions(self):
"""
By inheriting GROMACS package we also inherit versions.
They are not valid, so we are removing them.
"""
for version_key in Gromacs.versions.keys():
if version_key in self.versions:
del self.versions[version_key]
def __init__(self, spec):
super().__init__(spec)
self.remove_parent_versions()
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")
|
