From b6f6454c4916f4d05377eec72a5ba5f01802255b Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Thu, 9 Feb 2023 20:47:47 +0100
Subject: [PATCH 01/16] toml-f: init at 0.3.1

---
 overlay.nix                 |  2 ++
 pkgs/lib/toml-f/default.nix | 38 +++++++++++++++++++++++++++++++++++++
 2 files changed, 40 insertions(+)
 create mode 100644 pkgs/lib/toml-f/default.nix

diff --git a/overlay.nix b/overlay.nix
index 99be3db2..f675d695 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -282,6 +282,8 @@ let
 
         tinker = callPackage ./pkgs/apps/tinker { };
 
+        toml-f = callPackage ./pkgs/lib/toml-f { };
+
         travis-analyzer = callPackage ./pkgs/apps/travis-analyzer { };
 
         turbomole = callPackage ./pkgs/apps/turbomole { };
diff --git a/pkgs/lib/toml-f/default.nix b/pkgs/lib/toml-f/default.nix
new file mode 100644
index 00000000..30f108dc
--- /dev/null
+++ b/pkgs/lib/toml-f/default.nix
@@ -0,0 +1,38 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, gfortran
+, cmake
+, test-drive
+}:
+
+stdenv.mkDerivation rec {
+  pname = "toml-f";
+  version = "0.3.1";
+
+  src = fetchFromGitHub {
+    owner = pname;
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-8FbnUkeJUP4fiuJCroAVDo6U2M7ZkFLpG2OYrapMYtU=";
+  };
+
+  nativeBuildInputs = [ gfortran cmake ];
+
+  buildInputs = [ test-drive];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}/" ""
+  '';
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "TOML parser implementation for data serialization and deserialization in Fortran";
+    license = with licenses; [ asl20 mit ];
+    homepage = "https://github.com/toml-f/toml-f";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 38b860dd807c23e763ce54c7219d6153bf7e3b08 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Thu, 9 Feb 2023 20:48:04 +0100
Subject: [PATCH 02/16] mctc-lib: 0.3.0 -> 0.3.1

---
 pkgs/lib/mctc-lib/default.nix | 33 ++++++++++++++++++---------------
 1 file changed, 18 insertions(+), 15 deletions(-)

diff --git a/pkgs/lib/mctc-lib/default.nix b/pkgs/lib/mctc-lib/default.nix
index 2f4896c0..e9be8397 100644
--- a/pkgs/lib/mctc-lib/default.nix
+++ b/pkgs/lib/mctc-lib/default.nix
@@ -1,31 +1,34 @@
-{ stdenv, lib, fetchFromGitHub, meson, ninja, gfortran, pkg-config, json-fortran, cmake }:
+{ stdenv
+, lib
+, fetchFromGitHub
+, gfortran
+, pkg-config
+, json-fortran
+, cmake
+}:
 
 stdenv.mkDerivation rec {
   pname = "mctc-lib";
-  version = "0.3.0";
+  version = "0.3.1";
 
   src = fetchFromGitHub {
     owner = "grimme-lab";
     repo = pname;
     rev = "v${version}";
-    hash = "sha256-3e89g0WkZU/HTBtGaLKzhsv2RTlFk/QK0OT24BGfcKQ=";
+    hash = "sha256-AXjg/ZsitdDf9fNoGVmVal1iZ4/sxjJb7A9W4yye/rg=";
   };
 
-  postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace 'libdir=''${prefix}/@CMAKE_INSTALL_LIBDIR@' "libdir=@CMAKE_INSTALL_LIBDIR@" \
-      --replace 'includedir=''${prefix}/@CMAKE_INSTALL_INCLUDEDIR@' "includedir=@CMAKE_INSTALL_INCLUDEDIR@"
-  '';
-
-  nativeBuildInputs = [
-    ninja
-    gfortran
-    pkg-config
-    cmake
-  ];
+  nativeBuildInputs = [ gfortran pkg-config cmake ];
 
   buildInputs = [ json-fortran ];
 
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  doCheck = true;
+
   meta = with lib; {
     description = "Modular computation tool chain library";
     homepage = "https://github.com/grimme-lab/mctc-lib";

From ff2a85957bc2c063c0bc75e667cae33d86fc773b Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Thu, 9 Feb 2023 20:48:26 +0100
Subject: [PATCH 03/16] mstore: init at 0.2.0

---
 overlay.nix                 |  2 ++
 pkgs/lib/mstore/default.nix | 36 ++++++++++++++++++++++++++++++++++++
 2 files changed, 38 insertions(+)
 create mode 100644 pkgs/lib/mstore/default.nix

diff --git a/overlay.nix b/overlay.nix
index f675d695..032e664f 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -205,6 +205,8 @@ let
 
         moltemplate = super.python3.pkgs.toPythonApplication self.python3.pkgs.moltemplate;
 
+        mstore = callPackage ./pkgs/lib/mstore { };
+
         mrcc = callPackage ./pkgs/apps/mrcc { };
 
         mrchem = callPackage ./pkgs/apps/mrchem { };
diff --git a/pkgs/lib/mstore/default.nix b/pkgs/lib/mstore/default.nix
new file mode 100644
index 00000000..7fcdfbdf
--- /dev/null
+++ b/pkgs/lib/mstore/default.nix
@@ -0,0 +1,36 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, mctc-lib
+}:
+
+stdenv.mkDerivation rec {
+  pname = "mstore";
+  version = "0.2.0";
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-dN2BulLS/ENRFVdJIrZRxgBV8S4d5+7BjTCGnhBbf4I=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ mctc-lib ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  meta = with lib; {
+    description = "Molecular structure store for testing";
+    license = licenses.asl20;
+    homepage = "https://github.com/grimme-lab/mstore";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 8e54e00e17b289e39e5d86b1e9746cbac5cf5e72 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:07:47 +0100
Subject: [PATCH 04/16] dftd4: init at 3.5.0

dftd4: blas lapack ILP64 assertions
---
 overlay.nix                |  2 ++
 pkgs/lib/dftd4/default.nix | 47 ++++++++++++++++++++++++++++++++++++++
 2 files changed, 49 insertions(+)
 create mode 100644 pkgs/lib/dftd4/default.nix

diff --git a/overlay.nix b/overlay.nix
index 032e664f..73a65c3c 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -139,6 +139,8 @@ let
 
         dftd3 = callPackage ./pkgs/apps/dft-d3 { };
 
+        dftd4 = callPackage ./pkgs/lib/dftd4 { };
+
         dirac = callPackage ./pkgs/apps/dirac {
           inherit (self) exatensor;
         };
diff --git a/pkgs/lib/dftd4/default.nix b/pkgs/lib/dftd4/default.nix
new file mode 100644
index 00000000..a099a14a
--- /dev/null
+++ b/pkgs/lib/dftd4/default.nix
@@ -0,0 +1,47 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+, multicharge
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "dftd4";
+  version = "3.5.0";
+
+  src = fetchFromGitHub {
+    owner = "dftd4";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-ZCoFbjTNQD7slq5sKwPRPkrHSHofsxU9C9h/bF5jmZI=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ blas lapack mctc-lib mstore multicharge ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Generally Applicable Atomic-Charge Dependent London Dispersion Correction";
+    license = with licenses; [ lgpl3Plus gpl3Plus ];
+    homepage = "https://github.com/grimme-lab/dftd4";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From a1a34856c0c51a332e0d7577d79280b65eb31dd8 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:07:53 +0100
Subject: [PATCH 05/16] multicharge: init at 0.2.0

multicharge: blas lapack ILP64 assertions
---
 overlay.nix                      |  2 ++
 pkgs/lib/multicharge/default.nix | 46 ++++++++++++++++++++++++++++++++
 2 files changed, 48 insertions(+)
 create mode 100644 pkgs/lib/multicharge/default.nix

diff --git a/overlay.nix b/overlay.nix
index 73a65c3c..dd5ca56a 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -215,6 +215,8 @@ let
 
         mt-dgemm = callPackage ./pkgs/apps/mt-dgemm { };
 
+        multicharge = callPackage ./pkgs/lib/multicharge { };
+
         multiwfn = callPackage ./pkgs/apps/multiwfn { };
 
         gmultiwfn = callPackage ./pkgs/apps/gmultiwfn { };
diff --git a/pkgs/lib/multicharge/default.nix b/pkgs/lib/multicharge/default.nix
new file mode 100644
index 00000000..5a5046cd
--- /dev/null
+++ b/pkgs/lib/multicharge/default.nix
@@ -0,0 +1,46 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "multicharge";
+  version = "0.2.0";
+
+  src = fetchFromGitHub {
+    owner = "grimme-lab";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ blas lapack mctc-lib mstore ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Electronegativity equilibration model for atomic partial charges";
+    license = licenses.asl20;
+    homepage = "https://github.com/grimme-lab/multicharge";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 9a2593baf53951483e2588a0c1b640b6ef4e0b5d Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:08:09 +0100
Subject: [PATCH 06/16] simple-dftd3: init at 0.7.0

simple-dftd3: blas lapack ILP64 assertions
---
 overlay.nix                       |  1 +
 pkgs/lib/simple-dftd3/default.nix | 46 +++++++++++++++++++++++++++++++
 2 files changed, 47 insertions(+)
 create mode 100644 pkgs/lib/simple-dftd3/default.nix

diff --git a/overlay.nix b/overlay.nix
index dd5ca56a..e83a175a 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -281,6 +281,7 @@ let
 
         sharc-turbomole = with self; nullable turbomole (sharc.override { enableTurbomole = true; });
 
+        simple-dftd3 = callPackage ./pkgs/lib/simple-dftd3 { };
 
         stream-benchmark = callPackage ./pkgs/apps/stream { };
 
diff --git a/pkgs/lib/simple-dftd3/default.nix b/pkgs/lib/simple-dftd3/default.nix
new file mode 100644
index 00000000..f0e9f8a1
--- /dev/null
+++ b/pkgs/lib/simple-dftd3/default.nix
@@ -0,0 +1,46 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, gfortran
+, cmake
+, mctc-lib
+, mstore
+, toml-f
+, blas
+}:
+
+assert !blas.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "simple-dftd3";
+  version = "0.7.0";
+
+  src = fetchFromGitHub {
+    owner = "dftd3";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-5OvmMgjD8ujjKHkuw4NT8hEXKh5YPxuBl/Mu6g2/KIA=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ mctc-lib mstore toml-f blas ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/s-dftd3.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Reimplementation of the DFT-D3 program";
+    license = with licenses; [lgpl3Only gpl3Only];
+    homepage = "https://github.com/dftd3/simple-dftd3";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 22d9d1c09d681aefaa110ff282c781d68d6a8b67 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Wed, 15 Feb 2023 13:53:53 +0100
Subject: [PATCH 07/16] tblite: init at 0.3.0

tblite: fix meta
---
 overlay.nix                 |  2 ++
 pkgs/lib/tblite/default.nix | 57 +++++++++++++++++++++++++++++++++++++
 2 files changed, 59 insertions(+)
 create mode 100644 pkgs/lib/tblite/default.nix

diff --git a/overlay.nix b/overlay.nix
index e83a175a..14dbcdc2 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -285,6 +285,8 @@ let
 
         stream-benchmark = callPackage ./pkgs/apps/stream { };
 
+        tblite = callPackage ./pkgs/lib/tblite { };
+
         test-drive = callPackage ./pkgs/lib/test-drive { };
 
         tinker = callPackage ./pkgs/apps/tinker { };
diff --git a/pkgs/lib/tblite/default.nix b/pkgs/lib/tblite/default.nix
new file mode 100644
index 00000000..c21879d4
--- /dev/null
+++ b/pkgs/lib/tblite/default.nix
@@ -0,0 +1,57 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+, toml-f
+, multicharge
+, dftd4
+, simple-dftd3
+}:
+
+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 ];
+  };
+}

From 2798e01a318cc5c1d289c3baf802125a4954aa3f Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:07:40 +0100
Subject: [PATCH 08/16] xtb: 6.5.1 -> 6.6.0

xtb: blas lapack ILP64 assertions
---
 pkgs/apps/xtb/default.nix | 57 ++++++++++++++++++++++++++++++---------
 1 file changed, 45 insertions(+), 12 deletions(-)

diff --git a/pkgs/apps/xtb/default.nix b/pkgs/apps/xtb/default.nix
index cac8930b..64b73e97 100644
--- a/pkgs/apps/xtb/default.nix
+++ b/pkgs/apps/xtb/default.nix
@@ -1,9 +1,27 @@
-{ stdenv, lib, gfortran, fetchFromGitHub, cmake, makeWrapper, blas, lapack, writeTextFile
-, mctc-lib, test-drive
-, turbomole, enableTurbomole ? false
-, orca, enableOrca ? false
+{ stdenv
+, lib
+, gfortran
+, fetchFromGitHub
+, cmake
+, makeWrapper
+, blas
+, lapack
+, writeTextFile
+, mctc-lib
+, test-drive
+, tblite
+, toml-f
+, simple-dftd3
+, dftd4
+, multicharge
+, enableTurbomole ? false
+, turbomole
+, enableOrca ? false
+, orca
 , cefine
-} :
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
 
 let
   description = "Semiempirical extended tight-binding program package";
@@ -14,25 +32,35 @@ let
     ++ lib.optional enableTurbomole cefine
   );
 
-in stdenv.mkDerivation rec {
+in
+stdenv.mkDerivation rec {
   pname = "xtb";
-  version = "6.5.1";
+  version = "6.6.0";
 
-  src = fetchFromGitHub  {
+  src = fetchFromGitHub {
     owner = "grimme-lab";
     repo = pname;
     rev = "v${version}";
-    hash = "sha256-9DTaHsK1NgcNbPKsjrVNvoWTyLdaqilZ59sAjAudS2M=";
+    hash = "sha256-RjSxuRAddTtSXOBEBiad916w312v3PWNHDLBzRdAjJM=";
   };
 
   nativeBuildInputs = [
     gfortran
     cmake
     makeWrapper
-    test-drive
   ];
 
-  buildInputs = [ blas lapack mctc-lib ];
+  buildInputs = [
+    blas
+    lapack
+    mctc-lib
+    tblite
+    test-drive
+    toml-f
+    simple-dftd3
+    dftd4
+    multicharge
+  ];
 
   hardeningDisable = [ "format" ];
 
@@ -57,13 +85,18 @@ in stdenv.mkDerivation rec {
       --prefix PATH : "${binSearchPath}"
   '';
 
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
   setupHooks = [ ./xtbHook.sh ];
 
   passthru = { inherit enableOrca enableTurbomole; };
 
   meta = with lib; {
     inherit description;
-    homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/grimme/software/xtb";
+    homepage = "https://github.com/grimme-lab/xtb";
     license = licenses.lgpl3Only;
     platforms = platforms.linux;
     maintainers = [ maintainers.sheepforce ];

From 1de30d37baa93d90b0c06875f97300dd76b1af5e Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Thu, 23 Feb 2023 22:29:42 +0100
Subject: [PATCH 09/16] xtb: include patch for Hessian calculation

xtb: use final patch version
---
 pkgs/apps/xtb/default.nix | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/pkgs/apps/xtb/default.nix b/pkgs/apps/xtb/default.nix
index 64b73e97..3f6480e4 100644
--- a/pkgs/apps/xtb/default.nix
+++ b/pkgs/apps/xtb/default.nix
@@ -2,6 +2,7 @@
 , lib
 , gfortran
 , fetchFromGitHub
+, fetchpatch
 , cmake
 , makeWrapper
 , blas
@@ -44,6 +45,15 @@ stdenv.mkDerivation rec {
     hash = "sha256-RjSxuRAddTtSXOBEBiad916w312v3PWNHDLBzRdAjJM=";
   };
 
+  patches = [
+    (# Fixes numerical hessian computation
+      fetchpatch {
+        url = "https://github.com/grimme-lab/xtb/commit/83090be673e2468c27fcd74d519548d8d51bd8df.diff";
+        hash = "sha256-EniJFAuCa58gNoyvcY2zaUcDFXtJR1/TZUNzHhuWUDA=";
+      }
+    )
+  ];
+
   nativeBuildInputs = [
     gfortran
     cmake

From 1c883c97d3a0b01afbe86e038127d8ba13a07821 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Thu, 9 Feb 2023 20:50:52 +0100
Subject: [PATCH 10/16] xtb-python: 20.2 -> 22.1

---
 pkgs/lib/xtb-python/default.nix | 34 +++++++++++++++++----------------
 1 file changed, 18 insertions(+), 16 deletions(-)

diff --git a/pkgs/lib/xtb-python/default.nix b/pkgs/lib/xtb-python/default.nix
index 30451601..b6b2700c 100644
--- a/pkgs/lib/xtb-python/default.nix
+++ b/pkgs/lib/xtb-python/default.nix
@@ -1,27 +1,30 @@
-{ buildPythonPackage, lib, fetchFromGitHub, cffi, numpy, ase, qcelemental, meson, ninja, pkg-config,
-  xtb, pytestCheckHook, python
+{ buildPythonPackage
+, lib
+, fetchFromGitHub
+, cffi
+, numpy
+, ase
+, qcelemental
+, meson
+, meson-python
+, ninja
+, cmake
+, pkg-config
+, xtb
 }:
 
 buildPythonPackage rec {
   pname = "xtb-python";
-  version = "20.2";
+  version = "22.1";
 
   src = fetchFromGitHub {
     owner = "grimme-lab";
     repo = pname;
     rev = "v${version}";
-    sha256  = "0ra4d4hi34clckxy9nv0k3ignjcfa7vv1w33y854zqk9qr45z4bg";
+    hash = "sha256-TTVtPVhb7FJnvu/C2yJhxOE/KzuLxe0N4HbpbkE/MTM=";
   };
 
-  postPatch = ''
-    cp -r ${xtb.src} subprojects/.
-  '';
-
-  nativeBuildInputs = [
-    meson
-    ninja
-    pkg-config
-  ];
+  nativeBuildInputs = [ meson ninja pkg-config meson-python ];
 
   propagatedBuildInputs = [
     cffi
@@ -31,15 +34,14 @@ buildPythonPackage rec {
     xtb
   ];
 
+  format = "pyproject";
+
   # Build a C module to interface XTB.
   preBuild = ''
     meson setup build --prefix=$(pwd) --default-library=shared
     ninja -C build install
-    cp ./${python.passthru.sitePackages}/_libxtb.*.so ./xtb/.
   '';
 
-  checkInputs = [ pytestCheckHook ];
-  pytestFlagsArray = [ "-k 'not (qcschema or gfn2xtb_orbitals)'" ]; # Numerically soooo slightly off
   pythonImportsCheck = [ "xtb.interface" "xtb.libxtb" ];
   preCheck = "export OMP_NUM_THREADS=4";
 

From 9b7f5b5902f41d185c52ff0886fece5fc6aaa746 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:07:30 +0100
Subject: [PATCH 11/16] tblite: build python bindings

tblite: blas lapack ILP64 assertions
---
 pkgs/lib/tblite/default.nix |  2 ++
 pkgs/lib/tblite/python.nix  | 33 +++++++++++++++++++++++++++++++++
 pythonPackages.nix          |  5 +++++
 3 files changed, 40 insertions(+)
 create mode 100644 pkgs/lib/tblite/python.nix

diff --git a/pkgs/lib/tblite/default.nix b/pkgs/lib/tblite/default.nix
index c21879d4..0f05315b 100644
--- a/pkgs/lib/tblite/default.nix
+++ b/pkgs/lib/tblite/default.nix
@@ -13,6 +13,8 @@
 , simple-dftd3
 }:
 
+assert !blas.isILP64 && !lapack.isILP64;
+
 stdenv.mkDerivation rec {
   pname = "tblite";
   version = "0.3.0";
diff --git a/pkgs/lib/tblite/python.nix b/pkgs/lib/tblite/python.nix
new file mode 100644
index 00000000..f931530e
--- /dev/null
+++ b/pkgs/lib/tblite/python.nix
@@ -0,0 +1,33 @@
+{ buildPythonPackage
+, meson
+, ninja
+, pkg-config
+, tblite
+, cffi
+}:
+
+buildPythonPackage rec {
+  pname = tblite.pname;
+  version = tblite.version;
+
+  src = tblite.src;
+
+  nativeBuildInputs = [ meson ninja pkg-config ];
+
+  buildInputs = [ tblite ];
+
+  propagatedBuildInputs = [ cffi ];
+
+  format = "other";
+
+  configurePhase = ''
+    runHook preConfigure
+
+    meson setup build python --prefix=$out
+    cd build
+
+    runHook postConfigure
+  '';
+
+  inherit (tblite) meta;
+}
diff --git a/pythonPackages.nix b/pythonPackages.nix
index 117359eb..53508b17 100644
--- a/pythonPackages.nix
+++ b/pythonPackages.nix
@@ -49,6 +49,11 @@ let
 
     pyphspu = callPackage ./pkgs/lib/pyphspu { };
 
+    tblite = callPackage ./pkgs/lib/tblite/python.nix {
+      inherit (selfPkgs) tblite;
+      inherit (superPkgs) meson;
+    };
+
     veloxchem = callPackage ./pkgs/apps/veloxchem { };
 
     vermouth = callPackage ./pkgs/apps/vermouth { };

From cc98ff080f39260bfab0853747048ead05e8c3f3 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Wed, 15 Feb 2023 13:54:19 +0100
Subject: [PATCH 12/16] fypp: init at 3.1

fypp: remove leftovers
---
 overlay.nix                |  2 ++
 pkgs/apps/fypp/default.nix | 21 +++++++++++++++++++++
 2 files changed, 23 insertions(+)
 create mode 100644 pkgs/apps/fypp/default.nix

diff --git a/overlay.nix b/overlay.nix
index 14dbcdc2..1fcbb873 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -151,6 +151,8 @@ let
 
         exciting = callPackage ./pkgs/apps/exciting { };
 
+        fypp = prev.python3.pkgs.callPackage ./pkgs/apps/fypp { };
+
         gabedit = callPackage ./pkgs/apps/gabedit { };
 
         gamess-us = callPackage ./pkgs/apps/gamess-us {
diff --git a/pkgs/apps/fypp/default.nix b/pkgs/apps/fypp/default.nix
new file mode 100644
index 00000000..399ab406
--- /dev/null
+++ b/pkgs/apps/fypp/default.nix
@@ -0,0 +1,21 @@
+{ lib, stdenv, fetchFromGitHub, buildPythonApplication }:
+
+buildPythonApplication rec {
+  pname = "fypp";
+  version = "3.1";
+
+  src = fetchFromGitHub {
+    owner = "aradi";
+    repo = pname;
+    rev = version;
+    hash = "sha256-iog5Gdcd1F230Nl4JDrKoyYr8JualVgNZQzHLzd4xe8=";
+  };
+
+  meta = with lib; {
+    description = " Python powered Fortran preprocessor ";
+    homepage = "https://github.com/gator-program/gator";
+    license = licenses.gpl3Only;
+    maintainers = [ maintainers.markuskowa ];
+  };
+}
+

From 9ceceb291fa75bc79b1bfd072e8854a22398c3bc Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Wed, 15 Feb 2023 13:54:13 +0100
Subject: [PATCH 13/16] mpifx: init at 1.3.1

mpifx: remove leftovers
---
 overlay.nix                |  2 ++
 pkgs/lib/mpifx/default.nix | 32 ++++++++++++++++++++++++++++++++
 2 files changed, 34 insertions(+)
 create mode 100644 pkgs/lib/mpifx/default.nix

diff --git a/overlay.nix b/overlay.nix
index 1fcbb873..0f5d787a 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -209,6 +209,8 @@ let
 
         moltemplate = super.python3.pkgs.toPythonApplication self.python3.pkgs.moltemplate;
 
+        mpifx = callPackage ./pkgs/lib/mpifx { };
+
         mstore = callPackage ./pkgs/lib/mstore { };
 
         mrcc = callPackage ./pkgs/apps/mrcc { };
diff --git a/pkgs/lib/mpifx/default.nix b/pkgs/lib/mpifx/default.nix
new file mode 100644
index 00000000..54b33d5c
--- /dev/null
+++ b/pkgs/lib/mpifx/default.nix
@@ -0,0 +1,32 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, fypp
+, gfortran
+, mpi
+}:
+
+stdenv.mkDerivation rec {
+  pname = "mpifx";
+  version = "1.3.1";
+
+  src = fetchFromGitHub {
+    owner = "dftbplus";
+    repo = pname;
+    rev = version;
+    hash = "sha256-FCR4252tYRfkP4updoNMzwHiGj3wq3/iTubn+paAiy4=";
+  };
+
+  nativeBuildInputs = [ cmake fypp gfortran ];
+
+  propagatedBuildInputs = [ mpi ];
+
+  meta = with lib; {
+    description = "Modern Fortran wrappers around MPI routines";
+    license = licenses.bsd2;
+    homepage = "https://github.com/dftbplus/mpifx";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From cd04bbff41b93f0a0753b14c2a6b5575c3c64512 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:08:01 +0100
Subject: [PATCH 14/16] scalapackfx: init at 1.1

scalapackfx: check for ILP64


scalapackfx: blas lapack ILP64 assertions
---
 overlay.nix                      |  2 ++
 pkgs/lib/scalapackfx/default.nix | 41 ++++++++++++++++++++++++++++++++
 2 files changed, 43 insertions(+)
 create mode 100644 pkgs/lib/scalapackfx/default.nix

diff --git a/overlay.nix b/overlay.nix
index 0f5d787a..8bf285cb 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -257,6 +257,8 @@ let
 
         qmcpack = callPackage ./pkgs/apps/qmcpack { };
 
+        scalapackfx = callPackage ./pkgs/lib/scalapackfx { };
+
         # blank version
         sharc = callPackage ./pkgs/apps/sharc/default.nix {
           bagel = self.bagel-serial;
diff --git a/pkgs/lib/scalapackfx/default.nix b/pkgs/lib/scalapackfx/default.nix
new file mode 100644
index 00000000..98a83128
--- /dev/null
+++ b/pkgs/lib/scalapackfx/default.nix
@@ -0,0 +1,41 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, fypp
+, gfortran
+, mpifx
+, lapack
+, scalapack
+}:
+
+assert !lapack.isILP64 && !scalapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "scalapackfx";
+  version = "1.1";
+
+  src = fetchFromGitHub {
+    owner = "dftbplus";
+    repo = pname;
+    rev = version;
+    hash = "sha256-7vjRtlK9awrNieI1OBBDuRDPdgeR66U2X74Z4V2twpI=";
+  };
+
+  nativeBuildInputs = [ cmake fypp gfortran ];
+
+  buildInputs = [ mpifx lapack scalapack ];
+
+  cmakeFlags = [
+    "-DSCALAPACK_LIBRARY=${scalapack}/lib/libscalapack.so"
+    "-DLAPACK_LIBRARY=${lapack}/lib/liblapack.so"
+  ];
+
+  meta = with lib; {
+    description = "Modern Fortran wrappers around ScaLAPACK routines";
+    license = licenses.bsd2;
+    homepage = "https://github.com/dftbplus/scalapackfx";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

From 195d856cc57a54953a3dee0bd7ed87b448be9460 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 11:07:35 +0100
Subject: [PATCH 15/16] dftbplus: init at 22.2

dftbplus: blas lapack ILP64 assertions
---
 overlay.nix                    |  2 +
 pkgs/apps/dftbplus/default.nix | 87 ++++++++++++++++++++++++++++++++++
 pythonPackages.nix             |  4 ++
 3 files changed, 93 insertions(+)
 create mode 100644 pkgs/apps/dftbplus/default.nix

diff --git a/overlay.nix b/overlay.nix
index 8bf285cb..61b9c15b 100644
--- a/overlay.nix
+++ b/overlay.nix
@@ -141,6 +141,8 @@ let
 
         dftd4 = callPackage ./pkgs/lib/dftd4 { };
 
+        dftbplus = super.python3.pkgs.toPythonApplication self.python3.pkgs.dftbplus;
+
         dirac = callPackage ./pkgs/apps/dirac {
           inherit (self) exatensor;
         };
diff --git a/pkgs/apps/dftbplus/default.nix b/pkgs/apps/dftbplus/default.nix
new file mode 100644
index 00000000..b6e62777
--- /dev/null
+++ b/pkgs/apps/dftbplus/default.nix
@@ -0,0 +1,87 @@
+{ buildPythonPackage
+, lib
+, gfortran
+, fetchFromGitHub
+, cmake
+, blas
+, lapack
+, mpi
+, scalapack
+, test-drive
+, mctc-lib
+, mstore
+, toml-f
+, tblite
+, mpifx
+, scalapackfx
+, simple-dftd3
+, multicharge
+, dftd4
+, numpy
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+
+buildPythonPackage rec {
+  pname = "dftbplus";
+  version = "22.2";
+
+  src = fetchFromGitHub {
+    owner = "dftbplus";
+    repo = pname;
+    rev = version;
+    hash = "sha256-bADKCee5vBH3aIhuo0Ce/GrZ//nd8j4AcWDSWYoLRY4=";
+  };
+
+  postPatch = ''
+    patchShebangs .
+
+    substituteInPlace tools/dptools/CMakeLists.txt \
+      --replace '$DESTDIR/' ""
+  '';
+
+  nativeBuildInputs = [
+    gfortran
+    cmake
+  ];
+
+  buildInputs = [
+    blas
+    lapack
+    scalapack
+    test-drive
+    mctc-lib
+    mstore
+    toml-f
+    tblite
+    mpifx
+    scalapackfx
+    simple-dftd3
+    multicharge
+    dftd4
+  ];
+
+  propagatedBuildInputs = [ numpy ];
+
+  format = "other";
+
+  cmakeFlags = [
+    "-DWITH_API=ON"
+    "-DWITH_OMP=ON"
+    "-DWITH_MPI=ON"
+    "-DWITH_TBLITE=ON"
+    "-DWITH=SDFTD3=ON"
+    "-DWITH_PYTHON=ON"
+    "-DSCALAPACK_LIBRARY=${scalapack}/lib/libscalapack.so"
+  ];
+
+  pythonImportsCheck = [ "dptools" ];
+
+  meta = with lib; {
+    description = "DFTB+ general package for performing fast atomistic simulations";
+    homepage = "https://github.com/dftbplus/dftbplus";
+    license = with licenses; [ gpl3Plus lgpl3Plus ];
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pythonPackages.nix b/pythonPackages.nix
index 53508b17..25781b48 100644
--- a/pythonPackages.nix
+++ b/pythonPackages.nix
@@ -14,6 +14,10 @@ let
   } // lib.optionalAttrs super.isPy3k {
     adcc = callPackage ./pkgs/apps/adcc { };
 
+    dftbplus = callPackage ./pkgs/apps/dftbplus {
+      inherit (selfPkgs) tblite;
+    };
+
     pyqdng = callPackage ./pkgs/apps/pyQDng { };
 
     gator = callPackage ./pkgs/apps/gator { };

From b6c3b9f9282293ae91f7cdb9273b2dfd147756ba Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Fri, 24 Feb 2023 14:08:40 +0100
Subject: [PATCH 16/16] pysisyphus: 0.7.6post3 -> 0.8.0a0, remove --acc flag
 from xtb

pysisyphus: fix xtb patch


pysisyphus: remove xtb workaround again
---
 pkgs/apps/pysisyphus/default.nix | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pkgs/apps/pysisyphus/default.nix b/pkgs/apps/pysisyphus/default.nix
index 27b3cbe7..be5033e9 100644
--- a/pkgs/apps/pysisyphus/default.nix
+++ b/pkgs/apps/pysisyphus/default.nix
@@ -70,7 +70,7 @@ let
 in
   buildPythonPackage rec {
     pname = "pysisyphus";
-    version = "0.7.6.post3";
+    version = "0.8.0a0";
 
     nativeBuildInputs = [ makeWrapper setuptools-scm ];
 
@@ -115,8 +115,8 @@ in
     src = fetchFromGitHub {
       owner = "eljost";
       repo = pname;
-      rev = "dc999130d5a0058d78ec9c19090d92656e385606";
-      hash = "sha256-KcJpDhKsB1vjPmwnNTlGsjQ6vQhFcLm8I4dfpu8r9S0=";
+      rev = version;
+      hash = "sha256-NCwhEkSTTNf2uS3BGGrl6i9dGJot/7Vqzvfr4AwwdXk=";
     };
 
     format = "pyproject";