paesanilab / MBX

MBX is an energy and force calculator for data-driven many-body simulations.
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Set/Get coordinates and get gradients from system needs modification #42

Closed chemphys closed 6 years ago

chemphys commented 6 years ago

The get/set coordinates from the system currently implemented return the coordinates AS THEY ARE. This means that will return the reordered coordinates, and add them in the order of the input, messing with the order of the monomers inside the code.

This needs to be addressed.

I will work on this and fix it.

chemphys commented 6 years ago

This has been fixed. Closing issue.