Style guide

General remarks

We try to use explicit and informative variable names that reflect intended use and/or what the variable contains. If the variable is a tensor we try to document the shape of the tensor in code and in function/method signatures. In the following style guide, we will use the term entity when we describe the physical or physically motivated object that a property is bound to. That can be an atom, atom pair, molecule, system or conformation.

Some general rules about shape:

• if a tensor describes a per-entity property, the shape is (nr of entities, nr of features for property). E.g., per_atom_energy has shape (nr_of_atoms, 1).
• If a tensor is used to index, we use flat tensors. E.g., the pairlist has the shape (2, nr_of_atom_pairs). The indexing array is used to index the entities, not the features.

We are using the following standards for variable names:

• [per_entity]_[property] internally, i.e. per_atom_energy describes the atomic energies. Following the convention outlined above about the shape of the representation we can infer that the shape is (nr_of_atoms, 1)
• the following variable names are used to define the shape of tensors: nr_of_atoms, nr_of_atom_pairs, nr_of_atom_features
• the following properties are exceptions to the naming conventions: atomic_numbers, positions