Some convenient functions for converting to and from the standard AtomsBase systems. A tighter integration with the AtomsBase interface is currently incompatible with our handling of initial distributions and launching simulations such that the larger changes would be required.
For now, this will make it easier to use things like AtomsIO and potentially facilitate other features in the future. I plan to add a section about these features to main documentation. I considered deprecating some of the existing IO features using ASE and ExtXYZ but have decided to leave them for now. However, I believe these new conversions will be the better option moving forward.
Some convenient functions for converting to and from the standard AtomsBase systems. A tighter integration with the AtomsBase interface is currently incompatible with our handling of initial distributions and launching simulations such that the larger changes would be required.
For now, this will make it easier to use things like AtomsIO and potentially facilitate other features in the future. I plan to add a section about these features to main documentation. I considered deprecating some of the existing IO features using ASE and ExtXYZ but have decided to leave them for now. However, I believe these new conversions will be the better option moving forward.