pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitHub,
5 numpy,
6 scipy,
7 attrs,
8 cython,
9 nose,
10}:
11
12buildPythonPackage rec {
13 pname = "iodata";
14 version = "1.0.0a2";
15 format = "setuptools";
16
17 src = fetchFromGitHub {
18 owner = "theochem";
19 repo = pname;
20 rev = version;
21 hash = "sha256-GFTCYE19Re7WLhV8eU+0i8OMp/Tsms/Xj9DRTcgjcz4=";
22 };
23
24 nativeBuildInputs = [
25 cython
26 nose
27 ];
28 propagatedBuildInputs = [
29 numpy
30 scipy
31 attrs
32 ];
33
34 pythonImportsCheck = [ "iodata" ];
35 doCheck = false; # Requires roberto or nose and a lenghtly setup to find the cython modules
36
37 meta = with lib; {
38 description = "Python library for reading, writing, and converting computational chemistry file formats and generating input files";
39 mainProgram = "iodata-convert";
40 homepage = "https://github.com/theochem/iodata";
41 license = licenses.lgpl3Only;
42 maintainers = [ maintainers.sheepforce ];
43 };
44}