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{ lib
, buildPythonPackage
, fetchPypi
, psutil
, py-cpuinfo
, pydantic
, pytestCheckHook
, pythonOlder
, pyyaml
, qcelemental
, msgpack
}:
buildPythonPackage rec {
pname = "qcengine";
version = "0.29.0";
format = "setuptools";
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
hash = "sha256-cIfX9MpRMXtBfLKHKTzCLkv31fBIyanTQHEs8hHk7aQ=";
};
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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