tjh.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 = "0.27.0";
17
18 pyproject = true;
19
20 disabled = pythonOlder "3.7";
21
22 src = fetchPypi {
23 inherit pname version;
24 hash = "sha256-5VLNGD4glAIGgtt+q8YvwyAQvJU9mfyTpngwVr6gOYg=";
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 = "http://docs.qcarchive.molssi.org/projects/qcelemental/";
50 license = licenses.bsd3;
51 maintainers = with maintainers; [ sheepforce ];
52 };
53}