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{ buildPythonPackage
, lib
, fetchPypi
, psutil
, py-cpuinfo
, pydantic
, pyyaml
, qcelemental
, pytestCheckHook
}:
buildPythonPackage rec {
pname = "qcengine";
version = "0.22.0";
checkInputs = [ pytestCheckHook ];
propagatedBuildInputs = [
psutil
py-cpuinfo
pydantic
pyyaml
qcelemental
];
src = fetchPypi {
inherit pname version;
sha256 = "685a08247b561ed1c7a7b42e68293f90b412e83556626304a3f826a15be51308";
};
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 ];
};
}
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