All of the project's completed and proposed features will be documented in this file.
- Computed Properties
- Data Formats
- Integration Algorithms
- Potentials
- Propagation Techniques
- Runtime Performance
- Temperature Initialization
- Thermostats
✔️ Forces - Force acting on each atom in the system.
✔️ Kinetic Energy - Total kinetic energy in the system.
✔️ Potential Energy - Total potential energy of the system.
✔️ Temperature - Instantaneous temperature of the system.
✔️ Total Energy - Summation of potential and kinetic energy in the system.
🚧 Stress Tensor - 3x3 tensor defining the system's stress state.
🚧 Volume - Total volume of the simulation cell.
✔️ POSCAR - Load internal system representation from VASP's structure file format.
🚧 CIF - Load internal system representation from a crystallographic information file.
🚧 LAMMPS - Load internal system representation from LAMMPS's data file format.
🚧 PDB - Load internal system representation from a protein data bank file.
✔️ HDF5 - Write results in HDF5 format (optional).
🚧 CSV - Write results in CSV format (optional).
✔️ Velocity Verlet - Velocity Verlet style integration algorithm.
🚧 Leapfrog - Leapfrog numerical integration technique.
🚧 Verlet - Verlet (without velocity) style integration algorithm.
✔️ Harmonic - Harmonic oscillator style pairwise interatomic potential.
✔️ Lennard-Jones - Lennard-Jones (12,6) style pairwise interatomic potential.
✔️ Mie - Mie (1903) style pairwise interatomic potential.
✔️ Morse - Morse (1929) style pairwise interatomic potential.
🚧 Cosine - Cosine angle potential.
🚧 Wolf Summation - Wolf (1999) computationally efficient summation method for electroatatic interactions.
✔️ Molecular Dynamics - Timestep integration based propagation.
🚧 Energy Minimization - Numerical minimization of the system's energy to optimize positions and/or system size.
🚧 Monte Carlo - Stochastic movement based propagation.
✔️ Multithreading - Thread parallelism via rayon parallel iterators (optional).
✔️ Neighbor Lists - Neighbor list buffering of nonbonded interactions.
🚧 SIMD - Multiple dispatch of single instructions.
✔️ Boltzmann Distribution - Initialize the system's velocities to fit a Boltzmann distribution.
🚧 Uniform Distribution - Initialize the system's velocities to fit a uniform distribution.
✔️ Berendsen - Berendsen (1984) velocity rescale thermostat.
✔️ Nose-Hoover - Nose-Hoover (1984) deterministic thermostat.
🚧 Andersen - Andersen (1980) Boltzmann statistics based velocity reassignment thermostat.