Add packages for scine modules (#34969)
* 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
This commit is contained in:
Sebastian Ehlert
GitHub
parent
d4d200952e
commit
d35c24a3ed
11 changed files with 585 additions and 0 deletions
17
var/spack/repos/builtin/packages/lbfgspp/package.py
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17
var/spack/repos/builtin/packages/lbfgspp/package.py
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# 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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from spack.package import *
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class Lbfgspp(CMakePackage):
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"""A Header-only C++ Library for L-BFGS and L-BFGS-B Algorithms"""
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homepage = "https://lbfgspp.statr.me/"
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url = "https://github.com/yixuan/LBFGSpp/archive/refs/tags/v0.2.0.tar.gz"
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version("0.2.0", sha256="7101744a538c3aff52e10c82267305847b0b5e9d39f9974b4b29812cd1398ff9")
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depends_on("eigen @3:")
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# 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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from spack.package import *
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class PyScineChemoton(PythonPackage):
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"""Software driving the automated exploration of chemical reaction networks"""
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homepage = "https://scine.ethz.ch/download/chemoton"
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pypi = "scine_chemoton/scine_chemoton-2.2.0.tar.gz"
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git = "https://github.com/qcscine/puffin.git"
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version("master", branch="master")
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version("2.2.0", "cda4f9de1e1c00ecc5e0b2d9c17a5edb56b468d454022e3f4045ec116ba2ec45")
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depends_on("python@3.6:", type=("build", "run"))
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depends_on("py-networkx", type=("build", "run"))
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depends_on("py-numpy", type=("build", "run"))
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depends_on("py-scipy", type=("build", "run"))
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depends_on("py-setproctitle", type=("build", "run"))
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depends_on("py-setuptools", type="build")
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depends_on("scine-database+python", type=("build", "run"))
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depends_on("scine-molassembler+python", type=("build", "run"))
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depends_on("scine-utilities+python", type=("build", "run"))
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32
var/spack/repos/builtin/packages/py-scine-puffin/package.py
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var/spack/repos/builtin/packages/py-scine-puffin/package.py
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# 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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from spack.package import *
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class PyScinePuffin(PythonPackage):
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"""Calculation handler for SCINE Chemoton"""
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homepage = "https://scine.ethz.ch/download/puffin"
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pypi = "scine_puffin/scine_puffin-1.1.0.tar.gz"
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git = "https://github.com/qcscine/puffin.git"
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version("master", branch="master")
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version("1.1.0", "1a15232b1b472c36349e5534e4fdf9dd90bc554926cb42fba37eee8e60be8c44")
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depends_on("python@3.6:", type=("build", "run"))
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depends_on("py-gitpython", type=("build", "run"))
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depends_on("py-numpy", type=("build", "run"))
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depends_on("py-psutil", type=("build", "run"))
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depends_on("py-python-daemon", type=("build", "run"))
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depends_on("py-pyyaml", type=("build", "run"))
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depends_on("py-scipy", type=("build", "run"))
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depends_on("py-setproctitle", type=("build", "run"))
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depends_on("py-setuptools", type="build")
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# Promoted from optional to explicit dependencies to avoid compiling them on puffin startup
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depends_on("scine-database+python", type=("build", "run"))
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depends_on("scine-molassembler+python", type=("build", "run"))
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depends_on("scine-readuct+python", type=("build", "run"))
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depends_on("scine-utilities+python", type=("build", "run"))
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44
var/spack/repos/builtin/packages/scine-core/package.py
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var/spack/repos/builtin/packages/scine-core/package.py
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# 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 ScineCore(CMakePackage):
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"""Core provides the functionality necessary to couple the individual SCINE modules together"""
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homepage = "https://scine.ethz.ch/"
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url = "https://github.com/qcscine/core/archive/refs/tags/4.0.2.tar.gz"
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git = "https://github.com/qcscine/core.git"
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version("master", branch="master")
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version("4.0.2", "7181c6f93d71def22f1e0e5767afc7587c04b49abc03516f6926394868e7adc6")
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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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depends_on("boost+filesystem+program_options cxxstd=17 @1.65.0:")
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depends_on("googletest", type="build")
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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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return [
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self.define("SCINE_BUILD_TESTS", self.run_tests),
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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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59
var/spack/repos/builtin/packages/scine-database/package.py
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var/spack/repos/builtin/packages/scine-database/package.py
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# 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 ScineDatabase(CMakePackage):
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"""The SCINE database module is a database wrapper for a MongoDB encoding reaction networks."""
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homepage = "https://scine.ethz.ch/"
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url = "https://github.com/qcscine/database/archive/refs/tags/1.1.0.tar.gz"
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git = "https://github.com/qcscine/database.git"
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version("master", branch="master")
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version("1.1.0", "a9144631dfb90e06f6924cf58fc5db13719cf8577fcd3bbf788a135060a70c18")
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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("eigen@3:")
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depends_on("googletest", type="build")
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depends_on("mongo-cxx-driver@3.2.1:")
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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", when="+python", type="build")
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depends_on("scine-utilities@5:")
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depends_on("scine-utilities+python", when="+python")
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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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"#include <mongocxx/collection.hpp>",
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"#include <mongocxx/collection.hpp>\n#include <mongocxx/pipeline.hpp>",
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"src/Database/Database/Collection.cpp",
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)
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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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]
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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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# 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", "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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67
var/spack/repos/builtin/packages/scine-readuct/package.py
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67
var/spack/repos/builtin/packages/scine-readuct/package.py
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# 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 ScineReaduct(CMakePackage):
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"""
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ReaDuct allows you to carry out structure optimizations, transition state searches
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and intrinsic reaction coordinate (IRC) calculations among other things
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"""
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homepage = "https://scine.ethz.ch/download/readuct"
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url = "https://github.com/qcscine/readuct/archive/refs/tags/4.1.0.tar.gz"
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version("4.1.0", "9cec0192a444403d6a8fd096509798c49fbd1eec298ec7194aba915e31f50782")
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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",
|
||||||
|
placement="_dev",
|
||||||
|
)
|
||||||
|
|
||||||
|
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")
|
||||||
|
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", "run"))
|
||||||
|
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")
|
||||||
|
|
||||||
|
filter_file(
|
||||||
|
"find_package(pybind11 2.6.2 EXACT QUIET)",
|
||||||
|
"find_package(pybind11)",
|
||||||
|
"dev/cmake/ImportPybind11.cmake",
|
||||||
|
)
|
||||||
|
|
||||||
|
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
|
||||||
100
var/spack/repos/builtin/packages/scine-sparrow/package.py
Normal file
100
var/spack/repos/builtin/packages/scine-sparrow/package.py
Normal file
|
|
@ -0,0 +1,100 @@
|
||||||
|
# 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 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"]
|
||||||
|
|
||||||
|
version("master", branch="master")
|
||||||
|
version("3.1.0", "91412de0f2670a1735c4ca76406db5bea04236eeac0bc1f93ccfe18104aa7ce4")
|
||||||
|
version("3.0.0", "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")
|
||||||
81
var/spack/repos/builtin/packages/scine-utilities/package.py
Normal file
81
var/spack/repos/builtin/packages/scine-utilities/package.py
Normal file
|
|
@ -0,0 +1,81 @@
|
||||||
|
# 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 ScineUtilities(CMakePackage):
|
||||||
|
"""Contains functionality which is used in most SCINE modules."""
|
||||||
|
|
||||||
|
homepage = "https://scine.ethz.ch"
|
||||||
|
url = "https://github.com/qcscine/utilities/archive/refs/tags/6.0.0.tar.gz"
|
||||||
|
git = "https://github.com/qcscine/utilities.git"
|
||||||
|
|
||||||
|
version("master", branch="master")
|
||||||
|
version("6.0.0", "e4387d5562b7442a8e31e4dfc028bacfeb6d12e39f2d8aa6effc6db380863b4a")
|
||||||
|
version("5.0.0", "a304c89d9a196fe304f38610dea6b066d74590c0d434e4bd09a9796340700465")
|
||||||
|
|
||||||
|
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+system+filesystem+program_options cxxstd=17 @1.65.0:")
|
||||||
|
depends_on("eigen@3:")
|
||||||
|
depends_on("googletest", type="build")
|
||||||
|
depends_on("lbfgspp", type="build")
|
||||||
|
depends_on("python@3.6:", when="+python", type=("build", "run"))
|
||||||
|
depends_on("py-numpy", 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("py-scipy", when="+python", type=("build", "run"))
|
||||||
|
depends_on("scine-core")
|
||||||
|
depends_on("yaml-cpp")
|
||||||
|
|
||||||
|
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",
|
||||||
|
)
|
||||||
|
|
||||||
|
filter_file(
|
||||||
|
"#include <regex>",
|
||||||
|
"#include <regex>\n#include <fstream>",
|
||||||
|
"src/Utils/Utils/ExternalQC/Turbomole/TurbomoleHelper.cpp",
|
||||||
|
)
|
||||||
|
|
||||||
|
filter_file(
|
||||||
|
"#include <iostream>",
|
||||||
|
"#include <iostream>\n#include <fstream>",
|
||||||
|
"src/Utils/Utils/IO/TurbomoleMinimalBasisfile.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
|
||||||
59
var/spack/repos/builtin/packages/scine-xtb/package.py
Normal file
59
var/spack/repos/builtin/packages/scine-xtb/package.py
Normal file
|
|
@ -0,0 +1,59 @@
|
||||||
|
# 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 ScineXtb(CMakePackage):
|
||||||
|
"""Wrapper around xtb to export it into the Scine tool chain."""
|
||||||
|
|
||||||
|
homepage = "https://scine.ethz.ch"
|
||||||
|
url = "https://github.com/qcscine/xtb_wrapper/archive/refs/tags/1.0.2.tar.gz"
|
||||||
|
git = "https://github.com/qcscine/xtb_wrapper.git"
|
||||||
|
|
||||||
|
version("master", branch="master")
|
||||||
|
version("1.0.2", "9beb1103467f3cfd9ad33beb2f3ec650bc3e6dc7094876774be3cc4e6f210487")
|
||||||
|
|
||||||
|
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+system+filesystem+program_options cxxstd=17 @1.65.0:")
|
||||||
|
depends_on("eigen@3:")
|
||||||
|
depends_on("pkgconfig", 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("xtb")
|
||||||
|
|
||||||
|
extends("python", when="+python")
|
||||||
|
|
||||||
|
def patch(self):
|
||||||
|
os.rmdir("dev")
|
||||||
|
os.rename("_dev", "dev")
|
||||||
|
|
||||||
|
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
|
||||||
|
|
@ -32,6 +32,7 @@ class Sparrow(CMakePackage):
|
||||||
version(
|
version(
|
||||||
"3.0.0",
|
"3.0.0",
|
||||||
sha256="70636871694c9363ae3fb2df5050bddb22667b71d875d5a7e9afd872f6a2b65d",
|
sha256="70636871694c9363ae3fb2df5050bddb22667b71d875d5a7e9afd872f6a2b65d",
|
||||||
|
deprecated=True,
|
||||||
)
|
)
|
||||||
|
|
||||||
resource(
|
resource(
|
||||||
|
|
|
||||||
Loading…
Reference in a new issue