pyrox.dev
1{ lib
2, buildPythonPackage
3, fetchFromGitHub
4, pythonOlder
5, cython
6, h5py
7, matplotlib
8, numpy
9, phonopy
10, pymatgen
11, scipy
12, seekpath
13, spglib
14, castepxbin
15, pytestCheckHook
16, colormath
17}:
18
19buildPythonPackage rec {
20 pname = "sumo";
21 version = "2.3.7";
22 format = "setuptools";
23
24 disabled = pythonOlder "3.8";
25
26 src = fetchFromGitHub {
27 owner = "SMTG-UCL";
28 repo = "sumo";
29 rev = "refs/tags/v${version}";
30 hash = "sha256-9NHz8SPymD9zANWMeajjavpjw68X4abqhrLl0dn92l0=";
31 };
32
33 nativeBuildInputs = [
34 cython
35 ];
36
37 propagatedBuildInputs = [
38 castepxbin
39 colormath
40 h5py
41 matplotlib
42 numpy
43 phonopy
44 pymatgen
45 scipy
46 seekpath
47 spglib
48 ];
49
50 nativeCheckInputs = [
51 pytestCheckHook
52 ];
53
54 pythonImportsCheck = [
55 "sumo"
56 ];
57
58 meta = with lib; {
59 description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
60 homepage = "https://github.com/SMTG-UCL/sumo";
61 changelog = "https://github.com/SMTG-Bham/sumo/releases/tag/v${version}";
62 license = licenses.mit;
63 maintainers = with maintainers; [ psyanticy ];
64 };
65}