pyrox.dev
1{
2 stdenv,
3 buildPythonPackage,
4 lib,
5 fetchPypi,
6 poetry-core,
7 networkx,
8 numpy,
9 pint,
10 pydantic,
11 pytestCheckHook,
12 pythonOlder,
13}:
14
15buildPythonPackage rec {
16 pname = "qcelemental";
17 version = "0.27.1";
18
19 pyproject = true;
20
21 disabled = pythonOlder "3.7";
22
23 src = fetchPypi {
24 inherit pname version;
25 hash = "sha256-dlcfIUKAg6yc4S3RXVJ1sKM29E1ZvHY82kjx1CM8/08=";
26 };
27
28 nativeBuildInputs = [ poetry-core ];
29
30 propagatedBuildInputs = [
31 networkx
32 numpy
33 pint
34 pydantic
35 ];
36
37 nativeCheckInputs = [ pytestCheckHook ];
38
39 pythonImportsCheck = [ "qcelemental" ];
40
41 meta = with lib; {
42 broken = stdenv.isDarwin;
43 description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
44 homepage = "https://github.com/MolSSI/QCElemental";
45 changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";
46 license = licenses.bsd3;
47 maintainers = with maintainers; [ sheepforce ];
48 };
49}