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

   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
  15 buildPythonPackage rec {
  16   pname = "qcelemental";
  17   version = "0.28.0";
  18
  19   pyproject = true;
  20
  21   disabled = pythonOlder "3.7";
  22
  23   src = fetchPypi {
  24     inherit pname version;
  25     hash = "sha256-2pb924jBcB+BKyU2mmoWnTXy1URsN8YuhgSMsPGxaKI=";
  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.hostPlatform.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 }