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
|
# 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 Openmm(CMakePackage, CudaPackage):
"""A high performance toolkit for molecular simulation. Use it as
a library, or as an application. We include extensive language
bindings for Python, C, C++, and even Fortran. The code is open
source and actively maintained on Github, licensed under MIT and
LGPL. Part of the Omnia suite of tools for predictive biomolecular
simulation."""
homepage = "https://openmm.org/"
url = "https://github.com/openmm/openmm/archive/7.4.1.tar.gz"
version("8.0.0", sha256="dc63d7b47c8bb7b169c409cfd63d909ed0ce1ae114d37c627bf7a4231acf488e")
version("7.7.0", sha256="51970779b8dc639ea192e9c61c67f70189aa294575acb915e14be1670a586c25")
version("7.6.0", sha256="5a99c491ded9ba83ecc3fb1d8d22fca550f45da92e14f64f25378fda0048a89d")
version("7.5.1", sha256="c88d6946468a2bde2619acb834f57b859b5e114a93093cf562165612e10f4ff7")
version("7.5.0", sha256="516748b4f1ae936c4d70cc6401174fc9384244c65cd3aef27bc2c53eac6d6de5")
version("7.4.1", sha256="e8102b68133e6dcf7fcf29bc76a11ea54f30af71d8a7705aec0aee957ebe3a6d")
install_targets = ["install", "PythonInstall"]
depends_on("python@2.7:", type=("build", "run"))
depends_on("cmake@3.17:", type="build", when="@7.6.0:")
depends_on("cmake@3.1:", type="build")
# https://github.com/openmm/openmm/issues/3317
depends_on("doxygen@:1.9.1", type="build", when="@:7.6.0")
depends_on("doxygen", type="build", when="@7.7:")
depends_on("swig", type="build")
depends_on("fftw", when="@:7")
depends_on("py-cython", type="build")
depends_on("py-numpy", type=("build", "run"))
depends_on("cuda", when="+cuda", type=("build", "link", "run"))
extends("python")
def patch(self):
install_string = 'set(PYTHON_SETUP_COMMAND "install ' '--prefix={0}")'.format(self.prefix)
filter_file(
r"set\(PYTHON_SETUP_COMMAND \"install.*",
install_string,
"wrappers/python/CMakeLists.txt",
)
def setup_build_environment(self, env):
spec = self.spec
if "+cuda" in spec:
env.set("OPENMM_CUDA_COMPILER", self.spec["cuda"].prefix.bin.nvcc)
env.set("CUDA_HOST_COMPILER", self.compiler.cxx)
def setup_run_environment(self, env):
spec = self.spec
if "+cuda" in spec:
env.set("OPENMM_CUDA_COMPILER", self.spec["cuda"].prefix.bin.nvcc)
env.set("CUDA_HOST_COMPILER", self.compiler.cxx)
def setup_dependent_run_environment(self, env, dependent_spec):
spec = self.spec
if "+cuda" in spec:
env.set("OPENMM_CUDA_COMPILER", self.spec["cuda"].prefix.bin.nvcc)
env.set("CUDA_HOST_COMPILER", self.compiler.cxx)
def setup_dependent_build_environment(self, env, dependent_spec):
spec = self.spec
if "+cuda" in spec:
env.set("OPENMM_CUDA_COMPILER", self.spec["cuda"].prefix.bin.nvcc)
env.set("CUDA_HOST_COMPILER", self.compiler.cxx)
|
