python3Packages.qcengine: 0.31.0 -> 0.32.0 (#406724)

  lib,

  buildPythonPackage,

  fetchPypi,

  ipykernel,

  msgpack,

  networkx,

  nglview,

  numpy,

  psutil,

  py-cpuinfo,

  pydantic,

  pytestCheckHook,

  pythonOlder,

  pyyaml,

  qcelemental,

  msgpack,

  scipy,

  setuptools,

}:

buildPythonPackage rec {

  pname = "qcengine";

  version = "0.31.0";

  format = "setuptools";

  disabled = pythonOlder "3.7";

  version = "0.32.0";

  pyproject = true;

  src = fetchPypi {

    inherit pname version;

    hash = "sha256-UXddmCObC1H4GQT1eUZEWXDwWg2dE5xaibVq+TAMHk8=";

    hash = "sha256-HvvWak7a2djF6wDJaHsBltaG1dTGbKH7wjsngO+fh2U=";

  };

  propagatedBuildInputs = [

  build-system = [ setuptools ];

  dependencies = [

    msgpack

    numpy

    psutil

    py-cpuinfo

    pydantic

    pyyaml

    qcelemental

    msgpack

  ];

  nativeCheckInputs = [ pytestCheckHook ];

  optional-dependencies = {

    align = [

      networkx

      scipy

    ];

    viz = [

      ipykernel

      nglview

    ];

  };

  nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (builtins.attrValues optional-dependencies);

  pythonImportsCheck = [ "qcengine" ];

  meta = with lib; {

    description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";

    mainProgram = "qcengine";

    homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/";

    homepage = "https://molssi.github.io/QCElemental/";

    license = licenses.bsd3;

    maintainers = with maintainers; [ sheepforce ];

    mainProgram = "qcengine";

  };

}