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Chemfiles.jl

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.

Documentation

Installation

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.

Usage example

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 !

Bug reports, feature requests

Please report any bug you find and any feature you may want as a Github issue.