d35c24a3ed
* Add packages for scine modules - lbfgspp (dependency for scine-utilities) - scine-core - scine-utilities and py-scine-utilities (virtual) - scine-readuct and py-scine-readuct (virtual) - scine-sparrow and py-scine-sparrow (virtual) - scine-database and py-scine-database (virtual) - scine-molassembler and py-scine-molassembler (virtual) - scine-xtb and py-scine-xtb (virtual) - py-scine-chemoton - py-scine-puffin * Fix line-length for flake8 * Remove virtual dependencies * Update detection of boost, minor fixes in packages / dependencies * Correctly declare build-only dependencies, add git versions * Add sparrow dummy packages, fix dependencies * Rename latest version from develop to master * Restore original sparrow package * Also rename latest version for chemoton and puffin
60 lines
2.2 KiB
Python
60 lines
2.2 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 ScineXtb(CMakePackage):
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"""Wrapper around xtb to export it into the Scine tool chain."""
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homepage = "https://scine.ethz.ch"
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url = "https://github.com/qcscine/xtb_wrapper/archive/refs/tags/1.0.2.tar.gz"
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git = "https://github.com/qcscine/xtb_wrapper.git"
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version("master", branch="master")
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version("1.0.2", "9beb1103467f3cfd9ad33beb2f3ec650bc3e6dc7094876774be3cc4e6f210487")
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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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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("pkgconfig", 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("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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depends_on("xtb")
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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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def cmake_args(self):
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args = [
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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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