1 files changed, 59 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/tblite/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/tblite/default.nix
new file mode 100644
index 000000000000..0f05315b9d88
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/science/chemistry/tblite/default.nix
@@ -0,0 +1,59 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+, toml-f
+, multicharge
+, dftd4
+, simple-dftd3
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "tblite";
+  version = "0.3.0";
+
+  src = fetchFromGitHub {
+    owner = "tblite";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-R7CAFG/x55k5Ieslxeq+DWq1wPip4cI+Yvn1cBbeVNs=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [
+    blas
+    lapack
+    mctc-lib
+    mstore
+    toml-f
+    multicharge
+    dftd4
+    simple-dftd3
+  ];
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  meta = with lib; {
+    description = "Light-weight tight-binding framework";
+    license = with licenses; [ gpl3Plus lgpl3Plus ];
+    homepage = "https://github.com/tblite/tblite";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}