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{ stdenv
, buildPythonPackage
, lib
, fetchPypi
, poetry-core
, networkx
, numpy
, pint
, pydantic
, pytestCheckHook
, pythonOlder
}:
buildPythonPackage rec {
pname = "qcelemental";
version = "0.27.1";
pyproject = true;
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
hash = "sha256-dlcfIUKAg6yc4S3RXVJ1sKM29E1ZvHY82kjx1CM8/08=";
};
nativeBuildInputs = [
poetry-core
];
propagatedBuildInputs = [
networkx
numpy
pint
pydantic
];
nativeCheckInputs = [
pytestCheckHook
];
pythonImportsCheck = [
"qcelemental"
];
meta = with lib; {
broken = stdenv.isDarwin;
description = "Periodic table, physical constants and molecule parsing for quantum chemistry";
homepage = "https://github.com/MolSSI/QCElemental";
changelog = "https://github.com/MolSSI/QCElemental/blob/v${version}/docs/changelog.rst";
license = licenses.bsd3;
maintainers = with maintainers; [ sheepforce ];
};
}
|