# Features

All of the project's completed and proposed features will be documented in this file.

## Computed Properties

- [x] **Forces** - Force acting on each atom in the system.
- [x] **Potential Energy** - Total potential energy of the system.
- [x] **Kinetic Energy** - Total kinetic energy in the system.
- [x] **Total Energy** - Summation of potential and kinetic energy in the system.
- [x] **Temperature** - Instantaneous temperature of the system.
- [ ] **Stress Tensor** - 3x3 tensor defining the system's stress state.


## Data Formats

### Inputs

- [x] **POSCAR** - Load internal system representation from [VASP](https://www.vasp.at/wiki/index.php/POSCAR)'s structure file format.
- [ ] **CIF** - Load internal system representation from a [crystallographic information file](https://en.wikipedia.org/wiki/Crystallographic_Information_File).
- [ ] **LAMMPS** - Load internal system representation from [LAMMPS](https://lammps.sandia.gov/doc/2001/data_format.html)'s data file format.
- [ ] **PDB** - Load internal system representation from a [protein data bank file](https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html).

### Outputs

- [x] **HDF5** - Write results in [HDF5](https://www.hdfgroup.org/solutions/hdf5/) format with (optional) `libhdf5` dependency.
- [ ] **CBOR** - Serialize simulation configurations as binary [CBOR](https://cbor.io/) data.

## Integration Algorithms

- [x] **Velocity Verlet** - [Velocity Verlet](https://en.wikipedia.org/wiki/Verlet_integration#Velocity_Verlet) style integration algorithm.
- [ ] **Leapfrog** - [Leapfrog](https://en.wikipedia.org/wiki/Leapfrog_integration) numerical integration technique.
- [ ] **Verlet** - [Verlet](https://en.wikipedia.org/wiki/Verlet_integration) (without velocity) style integration algorithm.

## Potentials

### Angle Potentials

### Bond Potentials

### Pair Potentials

- [x] **Lennard-Jones** - [Lennard-Jones](https://en.wikipedia.org/wiki/Lennard-Jones_potential) (12,6) style pairwose interatomic potential.
- [x] **Harmonic** - [Harmonic](https://en.wikipedia.org/wiki/Harmonic_oscillator) oscillator style pairwise interatomic potential.
- [x] **Mie** - [Mie](https://lammps.sandia.gov/doc/pair_mie.html) (1903) style pairwise interatomic potential.
- [x] **Morse** - [Morse](https://en.wikipedia.org/wiki/Morse_potential) (1929) style pairwise interatomic potential.

### Dihedral Potentials

## Propogation Techniques

- [x] **Molecular Dynamics** - Timestep integration based propagation.
- [ ] **Monte Carlo** - Stochastic movement based propagation.
- [ ] **Energy Minimization** - Numerical minimization of the system's energy to optimize positions and/or system size.

## Runtime Performance

- [x] **Multithreading** - Thread parallelism via [`rayon`](https://github.com/rayon-rs/rayon) parallel iterators (optional).
- [ ] **SIMD** - Multiple dispatch of single instructions.

## Temperature Initialization

- [x] **Boltzmann Distribution** - Initialize the system's velocities to fit a [Boltzmann distribution](https://en.wikipedia.org/wiki/Boltzmann_distribution).
- [ ] **Uniform Distribution** - Initialize the system's velocities to fit a [uniform distribution](https://en.wikipedia.org/wiki/Continuous_uniform_distribution).

## Thermostats

- [x] **Berendsen** - [Berendsen](https://en.wikipedia.org/wiki/Berendsen_thermostat) (1984) velocity rescale thermostat.
- [x] **Nose-Hoover** - [Nose-Hoover](https://en.wikipedia.org/wiki/Nos%C3%A9%E2%80%93Hoover_thermostat) (1984) deterministic thermostat.