diff --git a/bindings/rascal/neighbourlist/structure_manager.py b/bindings/rascal/neighbourlist/structure_manager.py index 9de79f35..2d1fada2 100644 --- a/bindings/rascal/neighbourlist/structure_manager.py +++ b/bindings/rascal/neighbourlist/structure_manager.py @@ -291,6 +291,7 @@ def retrieve_features_ase_atoms(atoms_list, key="features"): raise IndexError(f"Key not found in structure number {idx:d}") from ide return np.concatenate(features_matrix) + def get_neighbourlist(structure, options): manager = NeighbourListFactory(options) manager.update(**structure) diff --git a/requirements.txt b/requirements.txt index dc11cd8e..00019e01 100644 --- a/requirements.txt +++ b/requirements.txt @@ -17,7 +17,8 @@ nbsphinx>=0.8.6 pygments>=2.4.1 # Developers tools for linting and formatting cpplint==1.5.5 -black==20.8b1 +# Earlier versions are broken with latest Click (??) +black>=22.3.0 # Developers tools - data generation scripts ase mpmath