Open Luthaf opened 9 years ago
Having input files with a nice syntax would be great. The YAML format seems to be a good format for this, and there is already a Julia parser. This can be a syntax example :
simulation: type: MolecularDynamic integrator: type: Verlet timestep: 1.0 forces: # TODO controls: - type: BerendsenThermostat coupling: 100 temperature: 450 - type: BerendsenBarostat coupling: 100 pressure: 1.4 outputs: - type: TrajectoryOutput frequency: 10 file: output.xyz - type: EnergyOutput frequency: 50 file: Energy.dat potentials: from_file: ../potentials.yml initial_setup: cell: [10.0, 10.0, 10.0] # cell: {type: orthorombic, size: [10.0]} positions: initial.xyz velocities: # if needed topology: # if needed
The file potentials.yml looks like this :
potentials.yml
pairs: - atoms: [He, He] type: LennardJones sigma: 3.4 epsilon: 0.45 - atoms: [*, *] # Default values type: LennardJones sigma: 2.5 epsilon: 0.8 cutoff: 8.5 angles: - atoms: [He, Ar, Xe] form: HarmonicAngles k: 67 theta0: 120
The implementation could build and bind the corresponding types at runtime.
Having input files with a nice syntax would be great. The YAML format seems to be a good format for this, and there is already a Julia parser. This can be a syntax example :
The file
potentials.yml
looks like this :The implementation could build and bind the corresponding types at runtime.