diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/serenity-libint/package.py | 3 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/serenity/package.py | 153 |
2 files changed, 99 insertions, 57 deletions
diff --git a/var/spack/repos/builtin/packages/serenity-libint/package.py b/var/spack/repos/builtin/packages/serenity-libint/package.py index 3447d11845..4f761d4b9b 100644 --- a/var/spack/repos/builtin/packages/serenity-libint/package.py +++ b/var/spack/repos/builtin/packages/serenity-libint/package.py @@ -9,8 +9,7 @@ from spack.package import * class SerenityLibint(CMakePackage): """Serenity fork of libint, which is difficult to reproduce from libint itself""" - homepage = "https://thclab.uni-muenster.de/serenity/libint" - url = "https://thclab.uni-muenster.de/serenity/libint/-/raw/e3eb756c/libint-2.7.0-beta.6.tgz" + url = "https://www.uni-muenster.de/Chemie.oc/THCLAB/libint/libint-2.7.0-beta.6.tgz" license("LGPL-3.0-or-later") diff --git a/var/spack/repos/builtin/packages/serenity/package.py b/var/spack/repos/builtin/packages/serenity/package.py index 12c05b147a..4277322a45 100644 --- a/var/spack/repos/builtin/packages/serenity/package.py +++ b/var/spack/repos/builtin/packages/serenity/package.py @@ -16,21 +16,31 @@ class Serenity(CMakePackage): license("LGPL-3.0-only") version("master", branch="master") + version("1.6.1", sha256="cc04b13c2e8a010d07389b2fed98981deacf085778d5375b3b6e89b967c3a5e6") version("1.4.0", sha256="c7a87fc8e6f8ca21685a27e08d09d49824d9a1e9947fc6abb40d20fbba0cc6e8") variant("blas", default=True, description="Use BLAS library with Eigen") variant("lapack", default=True, description="Use Lapack library with Eigen") variant("python", default=False, description="Build Python bindings") + variant("prefer_xcfun", default=True, description="Prefer XCFun instead of LibXC") + variant( + "laplace_minimax", + default=False, + description="Download and use Laplace-Minimax", + when="@1.6.1:", + ) depends_on("blas", when="+blas") depends_on("cmake@3.12:", type="build") - depends_on("boost") + depends_on("boost+system+filesystem+program_options cxxstd=17 @1.65.0:") depends_on("eigen@3:") - depends_on("googletest@1.8.1:", type="test") - depends_on("hdf5@1.10.1:") + depends_on("googletest@1.8.1:", type="test", when="@1.4.0") + depends_on("googletest@1.13.0:", type="test", when="@1.6.1:") + depends_on("hdf5@1.10.1:+hl+cxx") depends_on("lapack", when="+lapack") depends_on("libecpint") - depends_on("libxc@5.0.0") + depends_on("libxc@6.1.0", when="@1.6.1:") + depends_on("libxc@5.0.0", when="@1.4.0") depends_on("pkgconfig", type="build") depends_on("python@3.6:", when="+python", type=("build", "run")) depends_on("py-pip", when="+python", type="build") @@ -40,6 +50,12 @@ class Serenity(CMakePackage): extends("python", when="+python") + patch( + "https://github.com/qcserenity/serenity/commit/af9f76d013e240d971337a467a03640cb9aabfb7.patch?full_index=1", + sha256="45cce5e4d47b681891e78725b2cf5031d306337a5c7b8e62cd4891beb4a7b8b6", + when="@1.6.1:", + ) + def patch(self): filter_file( "include(CMakeParseArguments)", @@ -48,7 +64,7 @@ class Serenity(CMakePackage): string=True, ) - if self.run_tests: + if self.spec.satisfies(":@1.4"): filter_file( "find_package(GTest 1.8.1 QUIET)", "find_package(GTest REQUIRED)", @@ -63,63 +79,75 @@ class Serenity(CMakePackage): string=True, ) - filter_file( - "function(import_libecpint)", - "function(import_libecpint)\n" - "find_package(ecpint CONFIG REQUIRED)\n" - "add_library(ecpint INTERFACE IMPORTED)\n" - "target_link_libraries(ecpint INTERFACE ECPINT::ecpint)\n", - "cmake/ImportLibecpint.cmake", - string=True, - ) + filter_file( + "function(import_libecpint)", + "function(import_libecpint)\n" + "find_package(ecpint CONFIG REQUIRED)\n" + "add_library(ecpint INTERFACE IMPORTED)\n" + "target_link_libraries(ecpint INTERFACE ECPINT::ecpint)\n", + "cmake/ImportLibecpint.cmake", + string=True, + ) - filter_file( - "function(import_libint)", - "function(import_libint)\n" - "find_package(Libint2 CONFIG REQUIRED)\n" - "add_library(libint2-static INTERFACE IMPORTED)\n" - "target_link_libraries(libint2-static INTERFACE Libint2::libint2)\n", - "cmake/ImportLibint.cmake", - string=True, - ) + filter_file( + "function(import_libint)", + "function(import_libint)\n" + "find_package(Libint2 CONFIG REQUIRED)\n" + "add_library(libint2-static INTERFACE IMPORTED)\n" + "target_link_libraries(libint2-static INTERFACE Libint2::libint2)\n", + "cmake/ImportLibint.cmake", + string=True, + ) - filter_file( - "function(import_libxc)", - "function(import_libxc)\n" - "find_package(PkgConfig QUIET)\n" - "pkg_check_modules(pc_libxc libxc)\n" - "if(pc_libxc_FOUND)\n" - "add_library(xc INTERFACE IMPORTED)\n" - "target_link_libraries(xc INTERFACE ${pc_libxc_LINK_LIBRARIES})\n" - "target_include_directories(xc INTERFACE ${pc_libxc_INCLUDE_DIRS})\n" - "endif()", - "cmake/ImportLibxc.cmake", - string=True, - ) + filter_file( + "function(import_libxc)", + "function(import_libxc)\n" + "find_package(PkgConfig QUIET)\n" + "pkg_check_modules(pc_libxc libxc)\n" + "if(pc_libxc_FOUND)\n" + "add_library(xc INTERFACE IMPORTED)\n" + "target_link_libraries(xc INTERFACE ${pc_libxc_LINK_LIBRARIES})\n" + "target_include_directories(xc INTERFACE ${pc_libxc_INCLUDE_DIRS})\n" + 'message("XC: included ${pc_libxc_LINK_LIBRARIES} ${pc_libxc_INCLUDE_DIRS}")\n' + "endif()", + "cmake/ImportLibxc.cmake", + string=True, + ) - filter_file( - "function(import_pybind11)", - "function(import_pybind11)\nfind_package(pybind11 REQUIRED)", - "cmake/ImportPybind11.cmake", - string=True, - ) + filter_file( + "function(import_pybind11)", + "function(import_pybind11)\nfind_package(pybind11 REQUIRED)", + "cmake/ImportPybind11.cmake", + string=True, + ) - filter_file( - "function(import_xcfun)", - "function(import_xcfun)\n" - "find_package(XCFun CONFIG REQUIRED)\n" - "add_library(xcfun INTERFACE IMPORTED)\n" - "target_link_libraries(xcfun INTERFACE XCFun::xcfun)\n", - "cmake/ImportXCFun.cmake", - string=True, - ) + filter_file( + "function(import_xcfun)", + "function(import_xcfun)\n" + "find_package(XCFun CONFIG REQUIRED)\n" + "add_library(xcfun INTERFACE IMPORTED)\n" + "target_link_libraries(xcfun INTERFACE XCFun::xcfun)\n", + "cmake/ImportXCFun.cmake", + string=True, + ) + else: + filter_file( + "find_package(GTest QUIET)", + "find_package(GTest REQUIRED)", + "cmake/ImportGTest.cmake", + string=True, + ) + + filter_file( + "find_package(GMock QUIET)", "return()", "cmake/ImportGTest.cmake", string=True + ) def cmake_args(self): - return [ - self.define("SERENITY_BUILD_TESTS", self.run_tests), - self.define_from_variant("SERENITY_BUILD_PYTHON_BINDINGS", "python"), + args = [ + self.define("SERENITY_ENABLE_TESTS", self.run_tests), + self.define_from_variant("SERENITY_PYTHON_BINDINGS", "python"), self.define("SERENITY_MARCH", ""), - self.define("SERENITY_PREFER_XCFUN", False), + self.define_from_variant("SERENITY_PREFER_XCFUN", "prefer_xcfun"), self.define("SERENITY_USE_XCFUN", True), self.define("SERENITY_USE_LIBXC", True), self.define( @@ -137,3 +165,18 @@ class Serenity(CMakePackage): self.define("BOOST_NO_SYSTEM_PATHS", True), self.define("Boost_NO_BOOST_CMAKE", True), ] + if self.spec.satisfies("@1.6.1:"): + args += [ + self.define("SERENITY_DOWNLOAD_DEPENDENCIES", False), + self.define_from_variant("SERENITY_USE_LAPLACE_MINIMAX", "laplace_minimax"), + ] + if "+python" in self.spec: + args.append(self.define("PYTHON_EXECUTABLE", self.spec["python"].command.path)) + return args + + def setup_run_environment(self, env): + # set up environment like if we sourced dev/templates/serenity.sh + env.set("SERENITY_HOME", self.prefix) + env.set("SERENITY_BIN", self.prefix.bin) + env.set("SERENITY_RESOURCES", join_path(self.prefix.share, "serenity/data/")) + env.prepend_path("PYTHONPATH", self.prefix.lib) |