tjh.dev
1{
2 lib,
3 buildPythonPackage,
4 fetchFromGitHub,
5 pythonOlder,
6 cython,
7 h5py,
8 matplotlib,
9 numpy,
10 phonopy,
11 pymatgen,
12 scipy,
13 seekpath,
14 spglib,
15 castepxbin,
16 pytestCheckHook,
17 colormath,
18}:
19
20buildPythonPackage rec {
21 pname = "sumo";
22 version = "2.3.8";
23 format = "setuptools";
24
25 disabled = pythonOlder "3.8";
26
27 src = fetchFromGitHub {
28 owner = "SMTG-UCL";
29 repo = "sumo";
30 rev = "refs/tags/v${version}";
31 hash = "sha256-nQ5US7maFcOJCqFYeokGiBFp3jhiOPSfCBeclLdHdkk=";
32 };
33
34 nativeBuildInputs = [ cython ];
35
36 propagatedBuildInputs = [
37 castepxbin
38 colormath
39 h5py
40 matplotlib
41 numpy
42 phonopy
43 pymatgen
44 scipy
45 seekpath
46 spglib
47 ];
48
49 nativeCheckInputs = [ pytestCheckHook ];
50
51 pythonImportsCheck = [ "sumo" ];
52
53 meta = with lib; {
54 description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
55 homepage = "https://github.com/SMTG-UCL/sumo";
56 changelog = "https://github.com/SMTG-Bham/sumo/releases/tag/v${version}";
57 license = licenses.mit;
58 maintainers = with maintainers; [ psyanticy ];
59 };
60}