pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitHub,
5 setuptools,
6 setuptools-scm,
7 numpy,
8 scipy,
9 attrs,
10 pytest-xdist,
11 pytestCheckHook,
12}:
13
14buildPythonPackage rec {
15 pname = "iodata";
16 version = "1.0.0a4";
17 pyproject = true;
18
19 src = fetchFromGitHub {
20 owner = "theochem";
21 repo = "iodata";
22 tag = "v${version}";
23 hash = "sha256-ld6V+/8lg4Du6+mHU5XuXXyMpWwyepXurerScg/bf2Q=";
24 };
25
26 build-system = [
27 setuptools
28 setuptools-scm
29 ];
30
31 dependencies = [
32 numpy
33 scipy
34 attrs
35 ];
36
37 pythonImportsCheck = [ "iodata" ];
38
39 nativeCheckInputs = [
40 pytest-xdist
41 pytestCheckHook
42 ];
43
44 meta = with lib; {
45 description = "Python library for reading, writing, and converting computational chemistry file formats and generating input files";
46 mainProgram = "iodata-convert";
47 homepage = "https://github.com/theochem/iodata";
48 license = licenses.lgpl3Only;
49 maintainers = [ maintainers.sheepforce ];
50 };
51}