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
101
102
|
# 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 ScineSparrow(CMakePackage):
"""Sparrow: fast semiempirical quantum chemical calculations.
When publishing results obtained with Sparrow, please cite
the corresponding release as archived on Zenodo
(DOI 10.5281/zenodo.3244105; please use the DOI of the respective
release).
In addition, we kindly request you to cite the following article
when using Sparrow:
T. Husch, A. C. Vaucher, M. Reiher, "Semiempirical molecular orbital
models based on the neglect of diatomic differential overlap
approximation", Int. J. Quantum Chem., 2018, 118, e25799.
"""
homepage = "https://scine.ethz.ch/download/sparrow"
url = "https://github.com/qcscine/sparrow/archive/refs/tags/3.1.0.tar.gz"
git = "https://github.com/qcscine/sparrow.git"
maintainers("frobnitzem")
license("BSD-3-Clause")
version("master", branch="master")
version("3.1.0", sha256="91412de0f2670a1735c4ca76406db5bea04236eeac0bc1f93ccfe18104aa7ce4")
version("3.0.0", sha256="70636871694c9363ae3fb2df5050bddb22667b71d875d5a7e9afd872f6a2b65d")
resource(
name="dev",
url="https://github.com/qcscine/development-utils/archive/refs/tags/5.0.1.tar.gz",
sha256="089ca500fc191e04a968ea166d2fe80178b227bc2e6d3926523fa2eee5f6492d",
placement="_dev",
)
variant("python", default=False, description="Build Python extension module")
depends_on("boost+filesystem+program_options cxxstd=17 @1.65.0:")
depends_on("cereal")
depends_on("eigen@3.3.2:")
depends_on("googletest", type="build")
depends_on("python@3.6:", when="+python", type=("build", "run"))
depends_on("py-pip", when="+python", type="build")
depends_on("scine-core")
depends_on("scine-utilities")
depends_on("scine-utilities+python", when="+python", type=("build", "run"))
depends_on("yaml-cpp")
extends("python", when="+python")
def patch(self):
os.rmdir("dev")
os.rename("_dev", "dev")
if self.spec.satisfies("platform=darwin"):
filter_file(
r"SparrowApp PROPERTIES OUTPUT_NAME sparrow",
'SparrowApp PROPERTIES OUTPUT_NAME sparrow SUFFIX ".exe"',
"src/Sparrow/CMakeLists.txt",
)
filter_file(
"#include <iostream>",
"#include <iostream>\n#include <fstream>",
"src/Sparrow/Sparrow/Implementations/Dftb/Utils/SkfParser.cpp",
)
def cmake_args(self):
args = [
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
# Adapted from ddd in MacPorts: cmake will build the executable
# "sparrow" right next to the copy of the source directory "Sparrow".
# As HFS+ is case-insensitive by default this will loosely FAIL.
# Mitigate this by building/installing 'sparrowexe'
# on Darwin and fixing up post install.
@run_after("install")
def _rename_exe_on_darwin(self):
if self.spec.satisfies("platform=darwin"):
with working_dir(self.prefix.bin):
os.rename("sparrow.exe", "sparrow")
|
