From aa334b09dc4efd278dc52a48bc035863bcbf3956 Mon Sep 17 00:00:00 2001
From: Markus Kowalewski <markus.kowalewski@gmail.com>
Date: Fri, 26 Sep 2025 13:36:55 +0200
Subject: [PATCH 1/3] octopus: 16.0 -> 16.2

---
 pkgs/by-name/oc/octopus/package.nix               | 11 +++--------
 pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch | 13 -------------
 2 files changed, 3 insertions(+), 21 deletions(-)
 delete mode 100644 pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch

diff --git a/pkgs/by-name/oc/octopus/package.nix b/pkgs/by-name/oc/octopus/package.nix
index 60eb732a24a7..787f8702ebb3 100644
--- a/pkgs/by-name/oc/octopus/package.nix
+++ b/pkgs/by-name/oc/octopus/package.nix
@@ -31,20 +31,15 @@ assert (blas.isILP64 == arpack.isILP64);
 
 stdenv.mkDerivation rec {
   pname = "octopus";
-  version = "16.0";
+  version = "16.2";
 
   src = fetchFromGitLab {
     owner = "octopus-code";
     repo = "octopus";
-    rev = version;
-    hash = "sha256-sByiRTgAntJtSeL4h+49Mi9Rcxw2wK/BvXvsePa77HE=";
+    tag = version;
+    hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";
   };
 
-  patches = [
-    # Discover all MPI languages components to avoid scalpack discovery failure
-    ./scalapack-mpi-alias.patch
-  ];
-
   nativeBuildInputs = [
     which
     perl
diff --git a/pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch b/pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch
deleted file mode 100644
index 8c8253ebf1f3..000000000000
--- a/pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch
+++ /dev/null
@@ -1,13 +0,0 @@
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 70d89efb5e..47ba750d7a 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -131,7 +131,7 @@ set(Octopus_ext_libs)
- find_package(GSL)
- if (OCTOPUS_MPI)
- 	set(MPI_DETERMINE_LIBRARY_VERSION ON)
--	find_package(MPI 3 COMPONENTS Fortran)
-+	find_package(MPI 3)
- 	# Further set MKL variables
- 	if (MPI_Fortran_LIBRARY_VERSION_STRING MATCHES Intel)
- 		set(MKL_MPI intelmpi CACHE STRING "Octopus: Overloaded")

From dfc4f5553509e7380d6b60939e65662fa6dc71f6 Mon Sep 17 00:00:00 2001
From: Markus Kowalewski <markus.kowalewski@gmail.com>
Date: Fri, 26 Sep 2025 22:34:24 +0200
Subject: [PATCH 2/3] octopus: split outputs

---
 pkgs/by-name/oc/octopus/package.nix | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/pkgs/by-name/oc/octopus/package.nix b/pkgs/by-name/oc/octopus/package.nix
index 787f8702ebb3..ebd65f82b5ba 100644
--- a/pkgs/by-name/oc/octopus/package.nix
+++ b/pkgs/by-name/oc/octopus/package.nix
@@ -40,6 +40,12 @@ stdenv.mkDerivation rec {
     hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";
   };
 
+  outputs = [
+    "out"
+    "dev"
+    "testsuite"
+  ];
+
   nativeBuildInputs = [
     which
     perl
@@ -73,6 +79,7 @@ stdenv.mkDerivation rec {
     (lib.cmakeBool "OCTOPUS_MPI" enableMpi)
     (lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)
     (lib.cmakeBool "OCTOPUS_OpenMP" true)
+    (lib.cmakeBool "OCTOPUS_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
   ];
 
   nativeCheckInputs = lib.optional.enableMpi mpi;

From a19281a3c4a4fbdd3a2544c9d90f2e325092c373 Mon Sep 17 00:00:00 2001
From: Markus Kowalewski <markus.kowalewski@gmail.com>
Date: Fri, 26 Sep 2025 22:25:25 +0200
Subject: [PATCH 3/3] octopus: refactor

* switch to finalAttrs
* remove "with lib" from meta
* fix typo/bug in nativeBuildInputs
* fix checks, target is outdated
---
 pkgs/by-name/oc/octopus/package.nix | 22 +++++++++++++---------
 1 file changed, 13 insertions(+), 9 deletions(-)

diff --git a/pkgs/by-name/oc/octopus/package.nix b/pkgs/by-name/oc/octopus/package.nix
index ebd65f82b5ba..e5018530f519 100644
--- a/pkgs/by-name/oc/octopus/package.nix
+++ b/pkgs/by-name/oc/octopus/package.nix
@@ -29,14 +29,14 @@
 assert (!blas.isILP64) && (!lapack.isILP64);
 assert (blas.isILP64 == arpack.isILP64);
 
-stdenv.mkDerivation rec {
+stdenv.mkDerivation (finalAttrs: {
   pname = "octopus";
   version = "16.2";
 
   src = fetchFromGitLab {
     owner = "octopus-code";
     repo = "octopus";
-    tag = version;
+    tag = finalAttrs.version;
     hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";
   };
 
@@ -82,9 +82,8 @@ stdenv.mkDerivation rec {
     (lib.cmakeBool "OCTOPUS_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
   ];
 
-  nativeCheckInputs = lib.optional.enableMpi mpi;
-  doCheck = false;
-  checkTarget = "check-short";
+  nativeCheckInputs = lib.optional enableMpi mpi;
+  doCheck = false; # requires installed data
 
   postPatch = ''
     patchShebangs ./
@@ -94,15 +93,20 @@ stdenv.mkDerivation rec {
     patchShebangs testsuite/oct-run_testsuite.sh
   '';
 
+  postInstall = ''
+    mkdir -p $testsuite
+    moveToOutput share/octopus/testsuite $testsuite
+  '';
+
   enableParallelBuilding = true;
 
   passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
 
-  meta = with lib; {
+  meta = {
     description = "Real-space time dependent density-functional theory code";
     homepage = "https://octopus-code.org";
-    maintainers = with maintainers; [ markuskowa ];
-    license = with licenses; [
+    maintainers = with lib.maintainers; [ markuskowa ];
+    license = with lib.licenses; [
       gpl2Only
       asl20
       lgpl3Plus
@@ -110,4 +114,4 @@ stdenv.mkDerivation rec {
     ];
     platforms = [ "x86_64-linux" ];
   };
-}
+})