From a997ac0dc22d4b06565f5cba8bc2fa488cac7375 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Mon, 28 Jul 2025 16:14:43 +0200
Subject: [PATCH] sirius: 7.6.2 -> unstable-2025-07-23

---
 pkgs/by-name/si/sirius/package.nix | 20 +++++++++++++++++---
 1 file changed, 17 insertions(+), 3 deletions(-)

diff --git a/pkgs/by-name/si/sirius/package.nix b/pkgs/by-name/si/sirius/package.nix
index 826e1638dfaa..a7636abc3483 100644
--- a/pkgs/by-name/si/sirius/package.nix
+++ b/pkgs/by-name/si/sirius/package.nix
@@ -22,6 +22,12 @@
   boost,
   eigen,
   libvdwxc,
+  dftd4,
+  simple-dftd3,
+  mctc-lib,
+  jonquil,
+  toml-f,
+  multicharge,
   enablePython ? false,
   pythonPackages ? null,
   llvmPackages,
@@ -47,13 +53,13 @@ assert enablePython -> pythonPackages != null;
 
 stdenv.mkDerivation rec {
   pname = "SIRIUS";
-  version = "7.6.2";
+  version = "7.8.0-unstable-2025-07-23";
 
   src = fetchFromGitHub {
     owner = "electronic-structure";
     repo = "SIRIUS";
-    rev = "v${version}";
-    hash = "sha256-A3WiEzo2ianxdF9HMZN9cT0lFosToGEHh0o6uBSAYqU=";
+    rev = "258c8c6543af0350ac002a52fbe18221ea275590";
+    hash = "sha256-HHt3iw3muIGz86NmI9p6yuv7jrXoiz/83qTTueU7Lpk=";
   };
 
   outputs = [
@@ -84,6 +90,12 @@ stdenv.mkDerivation rec {
     boost
     eigen
     libvdwxc
+    jonquil
+    simple-dftd3
+    dftd4
+    mctc-lib
+    toml-f
+    multicharge
   ]
   ++ lib.optionals (gpuBackend == "cuda") [
     cudaPackages.cuda_cudart
@@ -131,6 +143,8 @@ stdenv.mkDerivation rec {
     "-DSIRIUS_USE_VDWXC=ON"
     "-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON"
     "-DSIRIUS_USE_OPENMP=ON"
+    "-DSIRIUS_USE_DFTD3=ON"
+    "-DSIRIUS_USE_DFTD4=ON"
     "-DBUILD_TESTING=ON"
   ]
   ++ lib.optionals (gpuBackend == "cuda") [