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Moving atoms into simulation cell after MD step

Qunchao Tong requested to merge tongqcx/ase:add-contribute-rst into master

When I did the simulation of liquid using ASE combined with our machine learning potential package, I found there is no PBC condition to constrain the position of atoms after MD updating.

I modified the function set_positions(self,...) as following: self.set_array('positions', newpositions, shape=(3,)) scaled = self.get_scaled_positions() self.set_scaled_positions(scaled)

and, ASE works well for the simulation of liquid!

I'm not sure whether this is a bug.

Thank you!!!

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