As per https://gitlab.com/ase/ase/-/issues/1730, ASE fails to write an extxyz from a non-subscriptable iterable, at least under some circumstances. It fails in this line
|
ase.io.write(filename, configs) |
in tests of another (not yet public) project, while it didn't before. Perhaps for some reason
move_mask is now being created?
In any case, need to decide if we should convert the configset into a list before writing, or what, assuming it'll take at least some time for ASE to be fixed.
As per https://gitlab.com/ase/ase/-/issues/1730, ASE fails to write an extxyz from a non-subscriptable iterable, at least under some circumstances. It fails in this line
workflow/wfl/fit/mace.py
Line 240 in 1f06bfe
move_maskis now being created?In any case, need to decide if we should convert the configset into a list before writing, or what, assuming it'll take at least some time for ASE to be fixed.