pyrox.dev
1{ lib, buildPythonPackage, fetchFromGitHub
2, pythonOlder
3, h5py
4, matplotlib
5, numpy
6, phonopy
7, pymatgen
8, scipy
9, seekpath
10, spglib
11, castepxbin
12, pytestCheckHook
13}:
14
15buildPythonPackage rec {
16 pname = "sumo";
17 version = "2.2.5";
18
19 disabled = pythonOlder "3.6";
20
21 # No tests in Pypi tarball
22 src = fetchFromGitHub {
23 owner = "SMTG-UCL";
24 repo = "sumo";
25 rev = "v${version}";
26 sha256 = "1vwqyv215yf51j1278cn7l8mpqmy1grm9j7z3hxjlz4w65cff324";
27 };
28
29 propagatedBuildInputs = [
30 spglib
31 numpy
32 scipy
33 h5py
34 pymatgen
35 phonopy
36 matplotlib
37 seekpath
38 castepxbin
39 ];
40
41 checkInputs = [ pytestCheckHook ];
42
43 meta = with lib; {
44 description = "Toolkit for plotting and analysis of ab initio solid-state calculation data";
45 homepage = "https://github.com/SMTG-UCL/sumo";
46 license = licenses.mit;
47 maintainers = with maintainers; [ psyanticy ];
48 };
49}