MAINT: Move `CastepParam` and `CastepCell` into the `io` directory
My goal is to move the Castep.read
contents in read_castep_castep
. For this aim, to avoid cumbersome circular import treatment, in the present MR I would like to first decouple CastepParam
and CastepCell
from ase/calculators/castep.py
and move them to the io
directory.
While the changes are seemingly drastic, what I did is essentially just moving the contents from calculators
to io
and just adjusting import statements.
The present MR passes the pipelines.
To also avoid further lengthy files, I also renamed ase/io/castep.py
to ase/io/castep/__init__.py
and put CastepParam
and CastepCell
in a new file ase/io/castep/castep_input_file.py
.
Checklist
-
I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.