d4fb58efa3
* Update, fix serenity & serenity-libint Version 1.6.1 of `serenity` is added, some dependencies are made more explicit, some options are improved or fixed. The url of `serenity-libint` is fixed. The old url is not reachable anymore. * Use upstream patch, modify cmake patch * Update var/spack/repos/builtin/packages/serenity/package.py --------- Co-authored-by: Tamara Dahlgren <35777542+tldahlgren@users.noreply.github.com>
183 lines
7.4 KiB
Python
183 lines
7.4 KiB
Python
# Copyright 2013-2024 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 Serenity(CMakePackage):
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"""Subsystem focused quantum chemistry code Serenity"""
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homepage = "https://www.uni-muenster.de/Chemie.oc/neugebauer/softwareAKN.html"
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url = "https://github.com/qcserenity/serenity/archive/refs/tags/1.4.0.tar.gz"
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git = "https://github.com/qcserenity/serenity.git"
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license("LGPL-3.0-only")
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version("master", branch="master")
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version("1.6.1", sha256="cc04b13c2e8a010d07389b2fed98981deacf085778d5375b3b6e89b967c3a5e6")
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version("1.4.0", sha256="c7a87fc8e6f8ca21685a27e08d09d49824d9a1e9947fc6abb40d20fbba0cc6e8")
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variant("blas", default=True, description="Use BLAS library with Eigen")
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variant("lapack", default=True, description="Use Lapack library with Eigen")
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variant("python", default=False, description="Build Python bindings")
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variant("prefer_xcfun", default=True, description="Prefer XCFun instead of LibXC")
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variant(
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"laplace_minimax",
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default=False,
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description="Download and use Laplace-Minimax",
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when="@1.6.1:",
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)
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depends_on("blas", when="+blas")
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depends_on("cmake@3.12:", type="build")
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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@1.8.1:", type="test", when="@1.4.0")
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depends_on("googletest@1.13.0:", type="test", when="@1.6.1:")
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depends_on("hdf5@1.10.1:+hl+cxx")
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depends_on("lapack", when="+lapack")
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depends_on("libecpint")
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depends_on("libxc@6.1.0", when="@1.6.1:")
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depends_on("libxc@5.0.0", when="@1.4.0")
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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("py-pybind11", when="+python", type="build")
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depends_on("serenity-libint")
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depends_on("xcfun")
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extends("python", when="+python")
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patch(
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"https://github.com/qcserenity/serenity/commit/af9f76d013e240d971337a467a03640cb9aabfb7.patch?full_index=1",
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sha256="45cce5e4d47b681891e78725b2cf5031d306337a5c7b8e62cd4891beb4a7b8b6",
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when="@1.6.1:",
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)
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def patch(self):
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filter_file(
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"include(CMakeParseArguments)",
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'message(FATAL_ERROR "Tried to download a dependency")',
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"cmake/DownloadProject.cmake",
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string=True,
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)
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if self.spec.satisfies(":@1.4"):
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filter_file(
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"find_package(GTest 1.8.1 QUIET)",
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"find_package(GTest REQUIRED)",
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"cmake/ImportGTest.cmake",
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string=True,
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)
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filter_file(
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"find_package(GMock 1.8.1 QUIET)",
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"return()",
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"cmake/ImportGTest.cmake",
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string=True,
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)
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filter_file(
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"function(import_libecpint)",
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"function(import_libecpint)\n"
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"find_package(ecpint CONFIG REQUIRED)\n"
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"add_library(ecpint INTERFACE IMPORTED)\n"
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"target_link_libraries(ecpint INTERFACE ECPINT::ecpint)\n",
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"cmake/ImportLibecpint.cmake",
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string=True,
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)
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filter_file(
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"function(import_libint)",
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"function(import_libint)\n"
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"find_package(Libint2 CONFIG REQUIRED)\n"
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"add_library(libint2-static INTERFACE IMPORTED)\n"
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"target_link_libraries(libint2-static INTERFACE Libint2::libint2)\n",
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"cmake/ImportLibint.cmake",
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string=True,
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)
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filter_file(
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"function(import_libxc)",
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"function(import_libxc)\n"
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"find_package(PkgConfig QUIET)\n"
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"pkg_check_modules(pc_libxc libxc)\n"
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"if(pc_libxc_FOUND)\n"
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"add_library(xc INTERFACE IMPORTED)\n"
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"target_link_libraries(xc INTERFACE ${pc_libxc_LINK_LIBRARIES})\n"
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"target_include_directories(xc INTERFACE ${pc_libxc_INCLUDE_DIRS})\n"
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'message("XC: included ${pc_libxc_LINK_LIBRARIES} ${pc_libxc_INCLUDE_DIRS}")\n'
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"endif()",
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"cmake/ImportLibxc.cmake",
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string=True,
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)
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filter_file(
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"function(import_pybind11)",
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"function(import_pybind11)\nfind_package(pybind11 REQUIRED)",
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"cmake/ImportPybind11.cmake",
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string=True,
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)
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filter_file(
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"function(import_xcfun)",
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"function(import_xcfun)\n"
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"find_package(XCFun CONFIG REQUIRED)\n"
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"add_library(xcfun INTERFACE IMPORTED)\n"
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"target_link_libraries(xcfun INTERFACE XCFun::xcfun)\n",
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"cmake/ImportXCFun.cmake",
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string=True,
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)
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else:
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filter_file(
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"find_package(GTest QUIET)",
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"find_package(GTest REQUIRED)",
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"cmake/ImportGTest.cmake",
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string=True,
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)
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filter_file(
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"find_package(GMock QUIET)", "return()", "cmake/ImportGTest.cmake", string=True
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)
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def cmake_args(self):
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args = [
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self.define("SERENITY_ENABLE_TESTS", self.run_tests),
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self.define_from_variant("SERENITY_PYTHON_BINDINGS", "python"),
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self.define("SERENITY_MARCH", ""),
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self.define_from_variant("SERENITY_PREFER_XCFUN", "prefer_xcfun"),
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self.define("SERENITY_USE_XCFUN", True),
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self.define("SERENITY_USE_LIBXC", True),
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self.define(
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"SERENITY_USE_INTEL_MKL", self.spec["lapack"].libs.names[0].startswith("mkl")
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),
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self.define_from_variant("SERENITY_USE_LAPACK", "lapack"),
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self.define_from_variant("SERENITY_USE_BLAS", "blas"),
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self.define("SERENITY_USAGE_FROM_SOURCE", False),
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self.define("Libint2_DIR", self.spec["serenity-libint"].prefix.lib.cmake.libint2),
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self.define("XCFun_DIR", self.spec["xcfun"].prefix.share.XCFun),
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self.define("BUILD_SHARED_LIBS", True),
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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 self.spec.satisfies("@1.6.1:"):
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args += [
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self.define("SERENITY_DOWNLOAD_DEPENDENCIES", False),
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self.define_from_variant("SERENITY_USE_LAPLACE_MINIMAX", "laplace_minimax"),
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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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def setup_run_environment(self, env):
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# set up environment like if we sourced dev/templates/serenity.sh
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env.set("SERENITY_HOME", self.prefix)
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env.set("SERENITY_BIN", self.prefix.bin)
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env.set("SERENITY_RESOURCES", join_path(self.prefix.share, "serenity/data/"))
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env.prepend_path("PYTHONPATH", self.prefix.lib)
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