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{ 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 ];
};
}
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