Notice that the name of the first argument to the module macro needs to correspond to the file name!

Create a lattice from any sequence of 9 numbers. Note that the sequence is assumed to be read one row at a time. Each row represents

Args: alpha(float): Parameter controlling the entropic penalty. Values close to zero approach the best-match solu

Args: metric(string or callable): The pairwise metric used for calculating the local similarity. Accepts any of t

Args: n_atoms_max (int): The maximum nuber of atoms that any of the samples can have. This controls how much zero

Args: species (iterable): The chemical species as a list of atomic numbers or as a list of chemical symbols. Noti

Args: geometry (dict): Setup the geometry function. For example:: "geometry": {"function": "dist

Args: geometry (dict): Setup the geometry function. For example:: "geometry": {"function": "atom

Args: periodic (bool): Whether the descriptor should take PBC into account. sparse (bool): Whether the output should

Args: r_cut (float): The smooth cutoff value in angstroms. This cutoff value is used throughout the calculations

Args: r_cut (float): A cutoff for local region in angstroms. Should be bigger than 1 angstrom for the gto-basis.

Calculates the first order term and/or its derivatives with regard to atomic positions. Returns: 1D or 3D ndarray: K1 val

Calculates the second order terms where the scalar mapping is the inverse distance between atoms. Returns: 1D ndarray: fl

Calculates the second order term and/or its derivatives with regard to atomic positions. Returns: 1D ndarray: K2 values.

Calculates the second order terms where the scalar mapping is the inverse distance between atoms. Returns: 1D ndarray: fl

Calculates the third order term and/or its derivatives with regard to atomic positions. Returns: 1D ndarray: K3 values. Re

Lengths of the lattice vectors, i.e. (a, b, c)

! \brief Computes the value of the cutoff fuction at a specific distance. * */