dbcsr: cleanup, fix

pkgs/by-name/db/dbcsr/package.nix

@@ -1,41 +1,69 @@
 {
-  stdenv,
   lib,
+  stdenv,
   fetchFromGitHub,
+  fetchpatch,
+
+  # nativeBuildInputs
   cmake,
-  mpiCheckPhaseHook,
-  pkg-config,
   fypp,
   gfortran,
+  mpi,
+  pkg-config,
+  python3,
+
+  # buildInputs
   blas,
   lapack,
-  python3,
   libxsmm,
-  mpi,
+
+  # nativeCheckInputs
+  mpiCheckPhaseHook,
 }:
 
 stdenv.mkDerivation (finalAttrs: {
   pname = "dbcsr";
   version = "2.10.0";
 
+  __structuredAttrs = true;
+  strictDeps = true;
+
   src = fetchFromGitHub {
     owner = "cp2k";
     repo = "dbcsr";
-    rev = "v${finalAttrs.version}";
+    tag = "v${finalAttrs.version}";
     hash = "sha256-BgZmc81TzgU3ifv4RHh2pfjbkUyxMIIpBrHCtnLF3p0=";
   };
 
+  patches = [
+    # Explicitly export the C API symbols, otherwise hidden with GCC 16
+    # https://github.com/cp2k/dbcsr/pull/1027
+    (fetchpatch {
+      name = "expose-c-api-procedures.patch";
+      url = "https://github.com/cp2k/dbcsr/commit/a5d9bcfcd487e3181b981687334da1b89bc61dce.patch";
+      hash = "sha256-a4glOtMx1EUzYdoQb66bZaRnCgatVFWTqvcQlvU3oIc=";
+    })
+  ];
+
   postPatch = ''
     patchShebangs .
-
-    # Force build of shared library, otherwise just static.
+  ''
+  # Force build of shared library, otherwise just static.
+  + ''
     substituteInPlace src/CMakeLists.txt \
-      --replace 'add_library(dbcsr ''${DBCSR_SRCS})' 'add_library(dbcsr SHARED ''${DBCSR_SRCS})' \
-      --replace 'add_library(dbcsr_c ''${DBCSR_C_SRCS})' 'add_library(dbcsr_c SHARED ''${DBCSR_C_SRCS})'
-
-    # Avoid calling the fypp wrapper script with python again. The nix wrapper took care of that.
+      --replace-fail \
+        'add_library(dbcsr ''${DBCSR_SRCS})' \
+        'add_library(dbcsr SHARED ''${DBCSR_SRCS})' \
+      --replace-fail \
+        'add_library(dbcsr_c ''${DBCSR_C_SRCS})' \
+        'add_library(dbcsr_c SHARED ''${DBCSR_C_SRCS})'
+  ''
+  # Avoid calling the fypp wrapper script with python again. The nix wrapper took care of that.
+  + ''
     substituteInPlace cmake/fypp-sources.cmake \
-      --replace 'COMMAND ''${Python_EXECUTABLE} ''${FYPP_EXECUTABLE}' 'COMMAND ''${FYPP_EXECUTABLE}'
+      --replace-fail \
+        'COMMAND ''${Python_EXECUTABLE} ''${FYPP_EXECUTABLE}' \
+        'COMMAND ''${FYPP_EXECUTABLE}'
   '';
 
   outputs = [
@@ -44,11 +72,12 @@ stdenv.mkDerivation (finalAttrs: {
   ];
 
   nativeBuildInputs = [
-    gfortran
-    python3
     cmake
-    pkg-config
     fypp
+    gfortran
+    mpi
+    pkg-config
+    python3
   ];
 
   buildInputs = [
@@ -60,17 +89,17 @@ stdenv.mkDerivation (finalAttrs: {
   propagatedBuildInputs = [ mpi ];
 
   cmakeFlags = [
-    "-DUSE_OPENMP=ON"
-    "-DUSE_SMM=libxsmm"
-    "-DWITH_C_API=ON"
-    "-DBUILD_TESTING=ON"
-    "-DTEST_OMP_THREADS=2"
-    "-DTEST_MPI_RANKS=2"
-    "-DENABLE_SHARED=ON"
-    "-DUSE_MPI=ON"
+    (lib.cmakeBool "USE_OPENMP" true)
+    (lib.cmakeFeature "USE_SMM" "libxsmm")
+    (lib.cmakeBool "WITH_C_API" true)
+    (lib.cmakeBool "BUILD_TESTING" true)
+    (lib.cmakeFeature "TEST_OMP_THREADS" "2")
+    (lib.cmakeFeature "TEST_MPI_RANKS" "2")
+    (lib.cmakeBool "ENABLE_SHARED" true)
+    (lib.cmakeBool "USE_MPI" true)
   ];
 
-  checkInputs = [
+  nativeCheckInputs = [
     mpiCheckPhaseHook
   ];
 
@@ -80,6 +109,7 @@ stdenv.mkDerivation (finalAttrs: {
     description = "Distributed Block Compressed Sparse Row matrix library";
     license = lib.licenses.gpl2Only;
     homepage = "https://github.com/cp2k/dbcsr";
+    changelog = "https://github.com/cp2k/dbcsr/releases/tag/${finalAttrs.src.tag}";
     maintainers = [ lib.maintainers.sheepforce ];
   };
 })