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{
stdenv,
buildPythonPackage,
lib,
fetchPypi,
poetry-core,
ipykernel,
networkx,
numpy,
packaging,
pint,
pydantic,
pytestCheckHook,
scipy,
}:
buildPythonPackage rec {
pname = "qcelemental";
version = "0.29.0";
pyproject = true;
src = fetchPypi {
inherit pname version;
hash = "sha256-v2NO5lLn2V6QbikZiVEyJCM7HXBcJq/qyG5FHzFrPAQ=";
};
build-system = [ poetry-core ];
dependencies = [
numpy
packaging
pint
pydantic
];
optional-dependencies = {
viz = [
# TODO: nglview
ipykernel
];
align = [
networkx
scipy
];
};
nativeCheckInputs = [ pytestCheckHook ] ++ lib.concatAttrValues optional-dependencies;
pythonImportsCheck = [ "qcelemental" ];
meta = {
broken = stdenv.hostPlatform.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 = lib.licenses.bsd3;
maintainers = with lib.maintainers; [ sheepforce ];
};
}
|
