Fixes CLI help messages to prevent docstring dump e.g.
Parameters ---------- ctx : Context Typer (Click) Context. Automatically
set. struct : Path Path of structure to simulate. arch : Optional[str]
MLIP architecture to use for single point calculations. Default is
"mace_mp". device : Optional[str] Device to run model on. Default is
"cpu". model_path : Optional[str] Path to MLIP model. Default is `None`.
properties : Optional[str] Physical properties to calculate. Default is
"energy". out : Optional[Path] Path to save structure with calculated
results. Default is inferred from name of the structure file.
read_kwargs : Optional[dict[str, Any]] Keyword arguments to pass to
ase.io.read. Default is {}. calc_kwargs : Optional[dict[str, Any]]
Keyword arguments to pass to the selected calculator. Default is {}.
write_kwargs : Optional[dict[str, Any]] Keyword arguments to pass to
ase.io.write when saving results. Default is {}. log : Optional[Path]
Path to write logs to. Default is "singlepoint.log". summary : Path Path
to save summary of inputs and start/end time. Default is
singlepoint_summary.yml. config : Path Path to yaml configuration file
to define the above options. Default is None.
Also moves import check for MACE training, as this is now fully supported.
Resolves #140
Fixes CLI help messages to prevent docstring dump e.g.
Also moves import check for MACE training, as this is now fully supported.