Chemfiles Extension

AtomsSystems - Chemfiles extension allows you to load files with Chemfiles.

This is mainly intended to be implemented in AtomsIO, but the interface is there, if you want to use it.

using AtomsSystems
using Chemfiles


# read a frame
sys = Trajectory("example.xyz") do trajectory
    frame = read(trajectory, 0) # adjust to read a different frame
    CellSystem(frame)
end

Trajectories with Chemfiles

Trajectories have an extension that allows them to be loaded directly from a file

using AtomsSystems
using AtomsSystems.AtomsTrajectories
using Chemfiles

# Works with all Chemfiles supported trajectories
traj = VariableVolumeTrajectory("trajectory file")

# If you know the trajectory has constant volume
traj = ConstantVolumeTrajectory("trajectory file") 

You can also give keyword argument species_from that allows loading species information form a different file

traj = VariableVolumeTrajectory("trajectory file"; species_from="file with species information")