1 files changed, 37 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/castepxbin/default.nix b/pkgs/development/python-modules/castepxbin/default.nix
new file mode 100644
index 000000000000..3c4466648633
--- /dev/null
+++ b/pkgs/development/python-modules/castepxbin/default.nix
@@ -0,0 +1,37 @@
+{ lib
+, buildPythonPackage
+, fetchFromGitHub
+, numpy
+, scipy
+, pymatgen
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  pname = "castepxbin";
+  version = "0.1.0";
+
+  src = fetchFromGitHub {
+    owner = "zhubonan";
+    repo = "castepxbin";
+    rev = "v${version}";
+    sha256 = "16wnd1mwhl204d1s3har2fhyhyjg86sypg00bj812dxk8zixxszf";
+  };
+
+  propagatedBuildInputs = [
+    numpy
+    scipy
+    pymatgen
+  ];
+
+  checkInputs = [
+    pytestCheckHook
+  ];
+
+  meta = with lib; {
+    description = "A collection of readers for CASTEP binary outputs";
+    homepage = "https://github.com/zhubonan/castepxbin";
+    license = licenses.mit;
+    maintainers = with maintainers; [ dotlambda ];
+  };
+}