PBC in databases when cell is undefined
This MR proposes a tiny change in the way the Atoms' periodic boundary conditions (PBC) are processed/stored in the ASE databases.
In the current master, when writing an Atoms object with an undefined cell
to a database, the PBC stored in the database is automatically set to
[False, False, False]
, regardless of the Atoms' pbc
attribute.
I don't know if there was a particular reason to have it that
way, but I think it makes more sense to simply always use the pbc
attribute of the Atoms object in question.
(This has roots in my ongoing work of unifying the standard and
variable-cell functionality in ase.ga
, where I would like databases
to be able to contain template structures like Atoms('', pbc=True)
.)