"""
This module contains tools for preconditioned geometry optimisation.

Code maintained by James Kermode <james.kermode@gmail.com>
Parts written by John Woolley, Letif Mones and Christoph Ortner.

The preconditioned LBFGS optimizer implemented here is described in
the following publication:

    D. Packwood, J. R. Kermode, L. Mones, N. Bernstein, J. Woolley,
    N. Gould, C. Ortner, and G. Csanyi, A universal preconditioner for
    simulating condensed phase materials, J. Chem. Phys. 144, 164109 (2016).
    DOI: http://dx.doi.org/10.1063/1.4947024

A preconditioned version of FIRE is also included, this is less well tested.

Optional dependencies
---------------------

    - matscipy, https://github.com/libAtoms/matscipy, for faster
      neighbour list asssembly with large systems. The module
      falls back on `ase.neighbour_list` if matscipy is not available.
    - scipy, `pip install scipy` for efficient sparse linear algebra,
      important for large systems (>1000 atoms).
    - PyAMG, `pip install pyamg`, for iterative adaptive multi grid
      invesion of the preconditioner, again important for large systems.
"""

from __future__ import print_function

from ase.optimize.precon.precon import Precon, Exp, C1, Pfrommer, FF, Exp_FF
from ase.optimize.precon.lbfgs import PreconLBFGS
from ase.optimize.precon.fire import PreconFIRE

__all__ = ['Precon', 'Exp', 'C1', 'Pfrommer',
           'FF', 'Exp_FF', 'PreconLBFGS', 'PreconFIRE']
