This package contains the Julia binding for the chemfiles library. It allow you, as a programmer, to read and write chemistry trajectory files easily, with the same simple interface for all the supported formats. For more information, please read the introduction to chemfiles.
You can install Chemfiles with Pkg.add("Chemfiles"). You can also run the test
suite with:
julia> Pkg.test("Chemfiles")All the tests should pass. If they don't, please open an issue.
Here is a simple usage example for Chemfiles.jl. Please see the examples
folder for more examples.
using Chemfiles
trajectory = Trajectory("filename.xyz")
frame = read(trajectory)
println("There are $(size(frame)) atoms in the frame")
pos = positions(frame)
# Do awesome things with the positions here !Please report any bug you find and any feature you may want as a Github issue.