From c5acc7a3a9f81d7ac64b6a692d204e4e5056bef9 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Fri, 26 Jan 2024 17:56:20 +0100
Subject: [PATCH] simple-dftd3: add python bindings

---
 .../science/chemistry/simple-dftd3/python.nix | 42 +++++++++++++++++++
 pkgs/top-level/python-packages.nix            |  4 ++
 2 files changed, 46 insertions(+)
 create mode 100644 pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix

diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix
new file mode 100644
index 000000000000..74f24e10f55f
--- /dev/null
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/python.nix
@@ -0,0 +1,42 @@
+{ buildPythonPackage
+, pkg-config
+, meson
+, simple-dftd3
+, cffi
+, numpy
+, toml
+, qcengine
+, pyscf
+, ase
+, pytestCheckHook
+}:
+
+buildPythonPackage {
+  inherit (simple-dftd3) pname version src meta;
+
+  # pytest is also required for installation, not only testing
+  nativeBuildInputs = [ pytestCheckHook ];
+
+  buildInputs = [ simple-dftd3 ];
+
+  propagatedBuildInputs = [
+    cffi
+    numpy
+    toml
+  ];
+
+  checkInputs = [
+    ase
+    qcengine
+    pyscf
+  ];
+
+  preConfigure = ''
+    cd python
+  '';
+
+  # The compiled CFFI is not placed correctly before pytest invocation
+  preCheck = ''
+    find . -name "_libdftd3*" -exec cp {} ./dftd3/. \;
+  '';
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index e48f85ef1392..9cd835cc2f63 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -13272,6 +13272,10 @@ self: super: with self; {
 
   simplesat = callPackage ../development/python-modules/simplesat { };
 
+  simple-dftd3 = callPackage ../development/libraries/science/chemistry/simple-dftd3/python.nix {
+    inherit (pkgs) simple-dftd3;
+  };
+
   simple-di = callPackage ../development/python-modules/simple-di { };
 
   simple-rest-client = callPackage ../development/python-modules/simple-rest-client { };