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quantum-espresso: 7.2 -> 7.4 (#366821)

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This commit is contained in:
Markus Kowalewski
2025-02-11 11:44:14 +01:00
committed by GitHub
parent a398fe3197 baf9539e17
commit 6ad938ddba
2 changed files with 77 additions and 2 deletions
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9
pkgs/applications/science/chemistry/quantum-espresso/default.nix
View File

@@ -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 = [

70
pkgs/applications/science/chemistry/quantum-espresso/findLibxc.patch Normal file
View File

@@ -0,0 +1,70 @@
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()
-