pyrox.dev
1{ stdenv
2, buildPythonPackage
3, lib
4, fetchPypi
5, poetry-core
6, networkx
7, numpy
8, pint
9, pydantic
10, pytestCheckHook
11, pythonOlder
12}:
13
14buildPythonPackage rec {
15 pname = "qcelemental";
16 version = "0.27.1";
17
18 pyproject = true;
19
20 disabled = pythonOlder "3.7";
21
22 src = fetchPypi {
23 inherit pname version;
24 hash = "sha256-dlcfIUKAg6yc4S3RXVJ1sKM29E1ZvHY82kjx1CM8/08=";
25 };
26
27 nativeBuildInputs = [
28 poetry-core
29 ];
30
31 propagatedBuildInputs = [
32 networkx
33 numpy
34 pint
35 pydantic
36 ];
37
38 nativeCheckInputs = [
39 pytestCheckHook
40 ];
41
42 pythonImportsCheck = [
43 "qcelemental"
44 ];
45
46 meta = with lib; {
47 broken = stdenv.isDarwin;
48 description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
49 homepage = "https://github.com/MolSSI/QCElemental";
50 changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";
51 license = licenses.bsd3;
52 maintainers = with maintainers; [ sheepforce ];
53 };
54}