d51af675ef
- [x] Replace `version(ver, checksum=None, **kwargs)` signature with
`version(ver, checksum=None, *, sha256=..., ...)` explicitly listing all arguments.
- [x] Fix various issues in packages:
- `tags` instead of `tag`
- `default` instead of `preferred`
- `sha26` instead of `sha256`
- etc
Also, use `sha256=...` consistently.
Note: setting `sha256` currently doesn't validate the checksum length, so you could do
`sha256="a"*32` and it would get checked as `md5`... but that's something for another PR.
99 lines
3.8 KiB
Python
99 lines
3.8 KiB
Python
# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack.package import *
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class ScineMolassembler(CMakePackage):
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"""Chemoinformatics toolkit with support for inorganic molecules."""
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homepage = "https://scine.ethz.ch/download/molassembler"
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url = "https://github.com/qcscine/molassembler/archive/refs/tags/1.2.1.tar.gz"
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git = "https://github.com/qcscine/molassembler.git"
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version("master", branch="master")
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version("1.2.1", sha256="c9fea41d383b7f54cf8a3ed4dabebe9e942fe3ef5b47895e3533e8ce42dacd38")
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resource(
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name="dev",
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url="https://github.com/qcscine/development-utils/archive/refs/tags/5.0.1.tar.gz",
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sha256="089ca500fc191e04a968ea166d2fe80178b227bc2e6d3926523fa2eee5f6492d",
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placement="_dev",
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)
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resource(
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name="nauty-finder",
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url="https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/cmake/Findnauty.cmake",
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sha256="0746e8a1e35687687866e82797ceb848d941a0c232ed5daa63689476b557e18e",
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destination="cmake",
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expand=False,
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)
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# resource(
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# name="ringdecomposerlib-finder",
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# url="https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/cmake/FindRingDecomposerLib.cmake",
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# sha256="5ecfbccf48a66d8477011aa576181b56d725f1716cca5a268683e586d761a3ec",
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# destination="cmake",
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# expand=False,
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# )
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patch(
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"https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/patches/nlohmann_json.patch",
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level=1,
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sha256="a9afcc42b264620ee24505c1857b8493c2fb632a1d155362ba4519814922a6af",
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)
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patch(
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"https://raw.githubusercontent.com/conda-forge/scine-molassembler-feedstock/0aa909d/recipe/patches/no_cfenv.patch",
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level=1,
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sha256="4d746ebd3567d7209200614613861995b999e65e7e26fc0338184fffa0cb3fb7",
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when="platform=darwin",
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)
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variant("python", default=False, description="Build Python extension module")
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depends_on("boost+system+filesystem+program_options cxxstd=17 @1.65.0:")
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depends_on("eigen@3:")
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depends_on("googletest", type="build")
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depends_on("nauty")
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depends_on("nlohmann-json", type="build")
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depends_on("python@3.6:", when="+python", type=("build", "run"))
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depends_on("py-pip", when="+python", type="build")
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depends_on("py-pybind11@2.6.2:", when="+python", type="build")
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# depends_on("ringdecomposerlib")
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depends_on("scine-core")
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depends_on("scine-utilities")
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depends_on("scine-utilities+python", when="+python", type=("build", "run"))
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extends("python", when="+python")
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def patch(self):
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os.rmdir("dev")
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os.rename("_dev", "dev")
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filter_file(
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"find_package(pybind11 2.6.2 EXACT QUIET)",
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"find_package(pybind11)",
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"dev/cmake/ImportPybind11.cmake",
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)
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def cmake_args(self):
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args = [
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self.define("BUILD_SHARED_LIBS", True),
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self.define("SCINE_BUILD_TESTS", self.run_tests),
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self.define("SCINE_BUILD_PYTHON_BINDINGS", "+python" in self.spec),
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self.define("SCINE_MARCH", ""),
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self.define("BOOST_ROOT", self.spec["boost"].prefix),
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self.define("BOOST_LIBRARY_DIR", self.spec["boost"].libs.directories[0]),
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self.define("BOOST_INCLUDE_DIR", self.spec["boost"].headers.directories[0]),
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self.define("BOOST_NO_SYSTEM_PATHS", True),
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self.define("Boost_NO_BOOST_CMAKE", True),
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]
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if "+python" in self.spec:
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args.append(self.define("PYTHON_EXECUTABLE", self.spec["python"].command.path))
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return args
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