pkgs/development/python-modules/qcelemental/default.nix


1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49

{
  stdenv,
  buildPythonPackage,
  lib,
  fetchPypi,
  poetry-core,
  networkx,
  numpy,
  pint,
  pydantic,
  pytestCheckHook,
  pythonOlder,
}:

buildPythonPackage rec {
  pname = "qcelemental";
  version = "0.28.0";

  pyproject = true;

  disabled = pythonOlder "3.7";

  src = fetchPypi {
    inherit pname version;
    hash = "sha256-2pb924jBcB+BKyU2mmoWnTXy1URsN8YuhgSMsPGxaKI=";
  };

  nativeBuildInputs = [ poetry-core ];

  propagatedBuildInputs = [
    networkx
    numpy
    pint
    pydantic
  ];

  nativeCheckInputs = [ pytestCheckHook ];

  pythonImportsCheck = [ "qcelemental" ];

  meta = with lib; {
    broken = stdenv.isDarwin;
    description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
    homepage = "https://github.com/MolSSI/QCElemental";
    changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";
    license = licenses.bsd3;
    maintainers = with maintainers; [ sheepforce ];
  };
}