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.
Julia versions 0.6 and 0.5 are supported.
To install, run the following commands:
You can also test the Julia interface with:
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
folder for more examples.
using Chemfiles trajectory = Trajectory("filename.xyz") frame = read(trajectory) println("There are $(size(frame)) atoms in the frame") positions = 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.
4 months ago