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libAtoms / ExtXYZ.jl

Extended XYZ read/write support for Julia
MIT License
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set velocities per default on zero in AtomsBase interface #22

Closed JanHab closed 2 years ago

JanHab commented 2 years ago

Hello, i think it would be good to set the velocities per default on zero in the AtomsBase interface. Yet, if one calls velocity(system) an error is returned if velocities are not determined in the loaded file. In AtomsBase, if you create a system without creating velocities they are set on zero. This means you get a Vector of a Vector filled with zeros. I think this would be a good adaptation. However, velocities would be written in the file, if the system is saved, even if they are just zero. Maybe it would be a possibility to check in the write_dict function whether the velocities are just zero or not.

What do you think about this?

jameskermode commented 2 years ago

I would prefer not to include velocities by default - they are often not needed for many tasks. An error when one calls velocity(system) is an appropriate response