crest: enable xtb-iff support for QCG algorithms

Nix-QChem · Aug 8, 2023 · 532bdab · 532bdab
1 parent be5d7b3
commit 532bdab
Showing 1 changed file with 14 additions and 4 deletions.
diff --git a/pkgs/apps/crest/default.nix b/pkgs/apps/crest/default.nix
@@ -1,6 +1,15 @@
-{ stdenv, lib, fetchpatch, makeWrapper, cmake
-, gfortran, blas, lapack, fetchFromGitHub, xtb
-} :
+{ stdenv
+, lib
+, fetchpatch
+, makeWrapper
+, cmake
+, gfortran
+, blas
+, lapack
+, fetchFromGitHub
+, xtb
+, xtb-iff
+}:
 
 stdenv.mkDerivation rec {
   pname = "crest";
@@ -27,7 +36,8 @@ stdenv.mkDerivation rec {
 
   postFixup = ''
     wrapProgram $out/bin/crest \
-      --prefix PATH : "${xtb}/bin"
+      --prefix PATH : "${xtb}/bin" \
+      --prefix PATH : "${xtb-iff}/bin"
   '';
 
   meta = with lib; {