{ lib, buildPythonPackage, fetchPypi, psutil, py-cpuinfo, pydantic, pytestCheckHook, pythonOlder, pyyaml, qcelemental, msgpack, }: buildPythonPackage rec { pname = "qcengine"; version = "0.30.0"; format = "setuptools"; disabled = pythonOlder "3.7"; src = fetchPypi { inherit pname version; hash = "sha256-umLTTbz0h+g2j2wZdioZ4cXwavfnBfbFg8BjKzW8z30="; }; propagatedBuildInputs = [ psutil py-cpuinfo pydantic pyyaml qcelemental msgpack ]; nativeCheckInputs = [ pytestCheckHook ]; 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/"; license = licenses.bsd3; maintainers = with maintainers; [ sheepforce ]; }; }