[ase-users] Possible bug with minimum image convention

[Tarjei Bondevik]

Dear ase-users,

I noticed what I believe is a bug, with a very strange work-around.

I have some code converting Lammps data files to the ase format in the following way:

atoms=Atoms(symbols=chem_symb_list,cell=cell_vectors)
atoms.set_positions(position_list)

When trying to get_all_distances(mic=True) for atoms, the minimum image convention (mic) does not work, i.e. it behaves like its set to False.

However, if I save atoms as a POSCAR file, and import the POSCAR file back to ase, the minimum image convention somehow works again:

write_vasp("tempPOSCAR", atoms, direct=True, sort=True)
atoms = read("tempPOSCAR")


Best regards,
Tarjei Bondevik
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