SinglePoint now reads all images from a file by default, meaning that if we try to read a file containing multiple structures and pass this to calculations, such as geomopt, which that only take individual structures, we get errors such as:
AttributeError: 'list' object has no attribute '__ase_optimizable__'
The simplest solution would be to raise an error if a list is passed (and probably set the default read_kwargs index to 0 for the CLI, allowing other integers, but not ":").
Alternatively, we could allow sequences of atoms for all calculations, operating on each in the same way. For the CLI, we'd probably still want to change the default.
SinglePointnow reads all images from a file by default, meaning that if we try to read a file containing multiple structures and pass this to calculations, such asgeomopt, which that only take individual structures, we get errors such as:The simplest solution would be to raise an error if a list is passed (and probably set the default
read_kwargsindex to 0 for the CLI, allowing other integers, but not":").Alternatively, we could allow sequences of atoms for all calculations, operating on each in the same way. For the CLI, we'd probably still want to change the default.