diff --git a/pkgs/development/python-modules/qcengine/default.nix b/pkgs/development/python-modules/qcengine/default.nix index 51c8d4bdd01b..459edd42b611 100644 --- a/pkgs/development/python-modules/qcengine/default.nix +++ b/pkgs/development/python-modules/qcengine/default.nix @@ -2,46 +2,63 @@ lib, buildPythonPackage, fetchPypi, + ipykernel, + msgpack, + networkx, + nglview, + numpy, psutil, py-cpuinfo, pydantic, pytestCheckHook, - pythonOlder, pyyaml, qcelemental, - msgpack, + scipy, + setuptools, }: buildPythonPackage rec { pname = "qcengine"; - version = "0.31.0"; - format = "setuptools"; - - disabled = pythonOlder "3.7"; + version = "0.32.0"; + pyproject = true; src = fetchPypi { inherit pname version; - hash = "sha256-UXddmCObC1H4GQT1eUZEWXDwWg2dE5xaibVq+TAMHk8="; + hash = "sha256-HvvWak7a2djF6wDJaHsBltaG1dTGbKH7wjsngO+fh2U="; }; - propagatedBuildInputs = [ + build-system = [ setuptools ]; + + dependencies = [ + msgpack + numpy psutil py-cpuinfo pydantic pyyaml qcelemental - msgpack ]; - nativeCheckInputs = [ pytestCheckHook ]; + optional-dependencies = { + align = [ + networkx + scipy + ]; + viz = [ + ipykernel + nglview + ]; + }; + + nativeCheckInputs = [ pytestCheckHook ] ++ lib.flatten (builtins.attrValues optional-dependencies); 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/"; + homepage = "https://molssi.github.io/QCElemental/"; license = licenses.bsd3; maintainers = with maintainers; [ sheepforce ]; + mainProgram = "qcengine"; }; }