quantum-espresso: 7.2 -> 7.4 (#366821) (6ad938dd) · Commits · nix / nixpkgs

pkgs/applications/science/chemistry/quantum-espresso/default.nix

+7 −2

Original line number	Diff line number	Diff line
		@@ -43,14 +43,14 @@ let

		in
		stdenv.mkDerivation rec {
		version = "7.2";
		version = "7.4.1";
		pname = "quantum-espresso";

		src = fetchFromGitLab {
		owner = "QEF";
		repo = "q-e";
		rev = "qe-${version}";
		hash = "sha256-0q0QWX4BVjVHjcbKOBpjbBADuL+2S5LAALyrxmjVs4c=";
		hash = "sha256-o1CjIuJCTtIud4zeHROksK1Ub9RL/OB8GecAQOIGf1s=";
		};

		# add git submodules manually and fix pkg-config file
		@@ -77,6 +77,11 @@ stdenv.mkDerivation rec {
		--replace 'libdir="''${prefix}/@CMAKE_INSTALL_LIBDIR@"' 'libdir="@CMAKE_INSTALL_FULL_LIBDIR@"'
		'';

		patches = [
		# this patch reverts commit 5fb5a679, which enforced static library builds.
		./findLibxc.patch
		];

		passthru = { inherit mpi; };

		nativeBuildInputs = [

pkgs/applications/science/chemistry/quantum-espresso/findLibxc.patch

0 → 100644

+70 −0

Original line number	Diff line number	Diff line
		diff --git a/cmake/FindLibxc.cmake b/cmake/FindLibxc.cmake
		index 011a36b77..226f38051 100644
		--- a/cmake/FindLibxc.cmake
		+++ b/cmake/FindLibxc.cmake
		@@ -1,45 +1,50 @@
		-include(FindPackageHandleStandardArgs)
		-find_package(PkgConfig REQUIRED)
		-
		pkg_search_module(_LIBXC libxc>=${Libxc_FIND_VERSION})

		-find_library(LIBXC_LIBRARIES NAMES libxc.a
		+find_library(LIBXC_LIBRARIES NAMES xc
		PATH_SUFFIXES lib
		HINTS
		- ${LIBXC_ROOT}
		ENV EBROOTLIBXC
		ENV LIBXCROOT
		${_LIBXC_LIBRARY_DIRS}
		DOC "libxc libraries list")

		-find_library(LIBXC_LIBRARIES_F03 NAMES libxcf03.a
		+find_library(LIBXC_LIBRARIES_F90 NAMES xcf90
		PATH_SUFFIXES lib
		HINTS
		- ${LIBXC_ROOT}
		ENV EBROOTLIBXC
		ENV LIBXCROOT
		${_LIBXC_LIBRARY_DIRS}
		DOC "libxc libraries list")

		+find_library(LIBXC_LIBRARIES_F03 NAMES xcf03
		+ PATH_SUFFIXES lib
		+ HINTS
		+ ENV EBROOTLIBXC
		+ ENV LIBXCROOT
		+ ${_LIBXC_LIBRARY_DIRS})
		find_path(LIBXC_INCLUDE_DIR NAMES xc.h
		PATH_SUFFIXES inc include
		HINTS
		- ${LIBXC_ROOT}
		${_LIBXC_INCLUDE_DIRS}
		ENV EBROOTLIBXC
		ENV LIBXCROOT)

		+find_path(LIBXC_INCLUDE_DIR_F90 NAMES xc_f90_lib_m.mod
		+ PATH_SUFFIXES inc include
		+ HINTS
		+ ${_LIBXC_INCLUDE_DIRS}
		+ ENV EBROOTLIBXC
		+ ENV LIBXCROOT)
		find_path(LIBXC_INCLUDE_DIR_F03 NAMES xc_f03_lib_m.mod
		PATH_SUFFIXES inc include
		HINTS
		- ${LIBXC_ROOT}
		${_LIBXC_INCLUDE_DIRS}
		ENV EBROOTLIBXC
		ENV LIBXCROOT)

		find_package_handle_standard_args(Libxc DEFAULT_MSG LIBXC_LIBRARIES LIBXC_INCLUDE_DIR)

		-if (${Libxc_FOUND} AND LIBXC_LIBRARIES_F03 AND LIBXC_INCLUDE_DIR_F03)
		+if (${Libxc_FOUND} AND LIBXC_LIBRARIES_F90 AND LIBXC_LIBRARIES_F03 AND LIBXC_INCLUDE_DIR_F90 AND LIBXC_INCLUDE_DIR_F03)
		if(_LIBXC_VERSION)
		set(Libxc_VERSION ${_LIBXC_VERSION})
		else()
		@@ -53,4 +58,3 @@ if (${Libxc_FOUND} AND LIBXC_LIBRARIES_F03 AND LIBXC_INCLUDE_DIR_F03)
		else()
		unset(Libxc_FOUND)
		endif()
		-