{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic , py-cpuinfo, psutil, pytest-runner, pytest, pytest-cov } : buildPythonPackage rec { pname = "qcengine"; version = "0.19.0"; checkInputs = [ pytest-runner pytest-cov pytest ]; propagatedBuildInputs = [ pyyaml qcelemental pydantic py-cpuinfo psutil ]; src = fetchPypi { inherit pname version; sha256 = "0lz9r0fh31mcixdhayiwfc69cp8if9b3nkrk7gxdrb6vhbfrxhij"; }; doCheck = true; meta = with lib; { description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry"; homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/"; license = licenses.bsd3; platforms = [ "x86_64-linux" ]; maintainers = [ maintainers.sheepforce ]; }; }