From 65f0e5df7b92ff80828528f0dd05555436e9d8af Mon Sep 17 00:00:00 2001
From: Markus Kowalewski <markus.kowalewski@gmail.com>
Date: Mon, 17 Nov 2025 11:11:48 +0100
Subject: [PATCH] nwchem: fix build with scalapack

Ensure scalapack is built with same ILP64
flags as blas and lapack.

Problem was introduced here:
https://github.com/NixOS/nixpkgs/pull/460967
---
 pkgs/applications/science/chemistry/nwchem/default.nix | 3 ++-
 pkgs/top-level/all-packages.nix                        | 1 +
 2 files changed, 3 insertions(+), 1 deletion(-)

diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/applications/science/chemistry/nwchem/default.nix
index 5fe91023ff64..b320250e807a 100644
--- a/pkgs/applications/science/chemistry/nwchem/default.nix
+++ b/pkgs/applications/science/chemistry/nwchem/default.nix
@@ -23,6 +23,7 @@
 }:
 
 assert blas.isILP64 == lapack.isILP64;
+assert blas.isILP64 == scalapack.isILP64;
 
 let
   versionGA = "5.8.2"; # Fixed by nwchem
@@ -138,7 +139,7 @@ stdenv.mkDerivation rec {
     export BLAS_SIZE=${if blas.isILP64 then "8" else "4"}
     export USE_SCALAPACK="y"
     export SCALAPACK="-L${scalapack}/lib -lscalapack"
-    export SCALAPACK_SIZE="4"
+    export SCALAPACK_SIZE=${if scalapack.isILP64 then "8" else "4"}
 
     export LIBXC_INCLUDE="${lib.getDev libxc}/include"
     export LIBXC_MODDIR="${lib.getDev libxc}/include"
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index 872081004890..b0e886c08d79 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -13388,6 +13388,7 @@ with pkgs;
   nwchem = callPackage ../applications/science/chemistry/nwchem {
     blas = blas-ilp64;
     lapack = lapack-ilp64;
+    scalapack = scalapack-ilp64;
   };
 
   autodock-vina = callPackage ../applications/science/chemistry/autodock-vina { };