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hghcomphys / pantea

A Python library for developing machine learning interatomic potentials, based on JAX.
https://pantea.readthedocs.io
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Move all atoms into simulation box #24

Closed hghcomphys closed 2 years ago

hghcomphys commented 2 years ago

This potentially can cause a bug when atoms are too far from the simulation box (>L) and apply_pbc() method cannot work properly. Also moving atoms inside the box can make visualization easier.

hghcomphys commented 2 years ago

This has been solve by introducing the shift_pbc_atoms() method inside the Box. Atoms are shifted into the box before when initializing the structure.