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
88
89
90
91
92
93
94
95
96
97
98
99
100
|
# 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)
import os
from spack.package import *
class ScineMolassembler(CMakePackage):
"""Chemoinformatics toolkit with support for inorganic molecules."""
homepage = "https://scine.ethz.ch/download/molassembler"
url = "https://github.com/qcscine/molassembler/archive/refs/tags/1.2.1.tar.gz"
git = "https://github.com/qcscine/molassembler.git"
license("BSD-3-Clause")
version("master", branch="master")
version("1.2.1", sha256="c9fea41d383b7f54cf8a3ed4dabebe9e942fe3ef5b47895e3533e8ce42dacd38")
resource(
name="dev",
url="https://github.com/qcscine/development-utils/archive/refs/tags/5.0.1.tar.gz",
sha256="089ca500fc191e04a968ea166d2fe80178b227bc2e6d3926523fa2eee5f6492d",
placement="_dev",
)
resource(
name="nauty-finder",
url="https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/cmake/Findnauty.cmake",
sha256="0746e8a1e35687687866e82797ceb848d941a0c232ed5daa63689476b557e18e",
destination="cmake",
expand=False,
)
# resource(
# name="ringdecomposerlib-finder",
# url="https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/cmake/FindRingDecomposerLib.cmake",
# sha256="5ecfbccf48a66d8477011aa576181b56d725f1716cca5a268683e586d761a3ec",
# destination="cmake",
# expand=False,
# )
patch(
"https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/patches/nlohmann_json.patch",
level=1,
sha256="a9afcc42b264620ee24505c1857b8493c2fb632a1d155362ba4519814922a6af",
)
patch(
"https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/patches/no_cfenv.patch",
level=1,
sha256="4d746ebd3567d7209200614613861995b999e65e7e26fc0338184fffa0cb3fb7",
when="platform=darwin",
)
variant("python", default=False, description="Build Python extension module")
depends_on("boost+system+filesystem+program_options cxxstd=17 @1.65.0:")
depends_on("eigen@3:")
depends_on("googletest", type="build")
depends_on("nauty")
depends_on("nlohmann-json", type="build")
depends_on("python@3.6:", when="+python", type=("build", "run"))
depends_on("py-pip", when="+python", type="build")
depends_on("py-pybind11@2.6.2:", when="+python", type="build")
# depends_on("ringdecomposerlib")
depends_on("scine-core")
depends_on("scine-utilities")
depends_on("scine-utilities+python", when="+python", type=("build", "run"))
extends("python", when="+python")
def patch(self):
os.rmdir("dev")
os.rename("_dev", "dev")
filter_file(
"find_package(pybind11 2.6.2 EXACT QUIET)",
"find_package(pybind11)",
"dev/cmake/ImportPybind11.cmake",
)
def cmake_args(self):
args = [
self.define("BUILD_SHARED_LIBS", True),
self.define("SCINE_BUILD_TESTS", self.run_tests),
self.define("SCINE_BUILD_PYTHON_BINDINGS", "+python" in self.spec),
self.define("SCINE_MARCH", ""),
self.define("BOOST_ROOT", self.spec["boost"].prefix),
self.define("BOOST_LIBRARY_DIR", self.spec["boost"].libs.directories[0]),
self.define("BOOST_INCLUDE_DIR", self.spec["boost"].headers.directories[0]),
self.define("BOOST_NO_SYSTEM_PATHS", True),
self.define("Boost_NO_BOOST_CMAKE", True),
]
if "+python" in self.spec:
args.append(self.define("PYTHON_EXECUTABLE", self.spec["python"].command.path))
return args
|
