Initial commit of the AENET code.

#+AUTHOR: Nongnuch Artrith
#+TITLE: JSON input files for =aenet-predict.py= and =aenet-md.py=

* Alphabetic list of keywords

  The input files of =aenet-predict.py= and =aenet-md.py= both use the
  [[http://www.json.org/][JSON]] format.  Keywords that are specific to one tool are ignored by
  the other.

  - =potentials= (required) :: Specifies the ANN potentials for all atomic
       species.
  - =structure_file= (MD only) :: Path to the file with the initial
       structure.  Every structure format that is understood by ASE can
       be used.
  - =trajectory_file= (MD only) :: Path to the trajectory file (in ASE's
       format) to be generated during the MD simulation.
  - =temperature= (MD only) :: Temperatur for MD simulations in the
       canonical ensemble.
  - =md_steps= (MD only) :: Number of MD steps.
  - =print_steps= (MD only) :: Number of MD steps between writing output.
  - =time_step= (MD only) :: MD time step in femtoseconds.

* Input file template (input.json)

#+BEGIN_EXAMPLE
{
    "potentials" : {
        <T1> : <potential1>,
        <T2> : <potential2>,
        ...
    },
    "structure_file" : <initial-structure>,
    "trajectory_file" : <output-file>,
    "temperature" : <T>,
    "md_steps"    : <N_MD>,
    "time_step"   : <dt>,
    "print_steps" : <N_print>
}
#+END_EXAMPLE

* Input file example (input.json)

#+BEGIN_EXAMPLE
{
    "potentials" : {
        "Ti" : "Ti.10t-10t.ann",
        "O"  : "O.10t-10t.ann"
    },
    "structure_file" : "input.vasp",
    "trajectory_file" : "md.traj",
    "temperature" : 300.0,
    "md_steps"    : 100,
    "time_step"   : 1.0,
    "print_steps" : 1
}
#+END_EXAMPLE