quantum-espresso: 7.2 -> 7.4.1

Author: mathunje

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

@@ -42,14 +42,14 @@ 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

@@ -0,0 +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()
+-