1 files changed, 72 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/python-modules/sumo/default.nix b/nixpkgs/pkgs/development/python-modules/sumo/default.nix
new file mode 100644
index 000000000000..430f20c5bfa7
--- /dev/null
+++ b/nixpkgs/pkgs/development/python-modules/sumo/default.nix
@@ -0,0 +1,72 @@
+{ lib
+, buildPythonPackage
+, fetchFromGitHub
+, pythonOlder
+, cython
+, h5py
+, matplotlib
+, numpy
+, phonopy
+, pymatgen
+, scipy
+, seekpath
+, spglib
+, castepxbin
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  pname = "sumo";
+  version = "2.3.2";
+  format = "setuptools";
+
+  disabled = pythonOlder "3.6";
+
+  src = fetchFromGitHub {
+    owner = "SMTG-UCL";
+    repo = "sumo";
+    rev = "refs/tags/v${version}";
+    sha256 = "sha256-hY1rQG4s5j/lVvu5e+5e+GamKrYpviqxaWmq1qB6ejU=";
+  };
+
+  nativeBuildInputs = [
+    cython
+  ];
+
+  propagatedBuildInputs = [
+    spglib
+    numpy
+    scipy
+    h5py
+    pymatgen
+    phonopy
+    matplotlib
+    seekpath
+    castepxbin
+  ];
+
+  checkInputs = [
+    pytestCheckHook
+  ];
+
+  disabledTests = [
+    # slight disagreement between caastepxbin versions
+    "test_castep_phonon_read_bands"
+  ];
+
+  postPatch = ''
+    substituteInPlace setup.py \
+      --replace "castepxbin==0.1.0" "castepxbin>=0.1.0"
+  '';
+
+  pythonImportsCheck = [
+    "sumo"
+  ];
+
+  meta = with lib; {
+    description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
+    homepage = "https://github.com/SMTG-UCL/sumo";
+    license = licenses.mit;
+    maintainers = with maintainers; [ psyanticy ];
+  };
+}