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{
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 ];
};
}
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