diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
index 57139f8bcd0..1f5e4b250a9 100644
--- a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
@@ -13,13 +13,13 @@ assert !blas.isILP64;
 
 stdenv.mkDerivation rec {
   pname = "simple-dftd3";
-  version = "0.7.0";
+  version = "1.0.0";
 
   src = fetchFromGitHub {
     owner = "dftd3";
     repo = pname;
     rev = "v${version}";
-    hash = "sha256-5OvmMgjD8ujjKHkuw4NT8hEXKh5YPxuBl/Mu6g2/KIA=";
+    hash = "sha256-dfXiKKCGJ69aExSKpVC3Bp//COy256R9PDyxCNmDsfo=";
   };
 
   nativeBuildInputs = [ cmake gfortran ];