Revise docstrings and repr functionality
This MR includes the following changes
- bumped minimum Python version to 3.9 and updated the Docker image. This was an unintended side effect of the removal of jinja2 were version changes in of packages used for building the documentation and testing which required a more comprehensive update.
- documentation
- extensive revision of the docstrings with respect to content, style, and formatting
- small reorganization of the documentation with core classes and functions now collected under a separate tab in the "Function reference" section
- updated and cleaned up notebooks on cluster expansion training under "Advanced topics" section of documentation
- dropped
cloud_sptheme.ext.table_styling
. This package, which has not seen updates in a very long time, slightly improved table formatting but locked jinja to an outdated version.
- changes to API
- added
_repr_html_
methods for key objects for rendering HTML views in jupyter notebooks - added some new
__str__
methods - added
ClusterExpansion.cutoffs
andClusterExpansion.chemical_species
as properties (forwarded as copies from underlyingClusterSpace
object) - renamed
ClusterSpace.orbit_data
toClusterSpace.as_list
(property) - added
ClusterSpace.to_dataframe
method - added
ClusterExpansion.to_dataframe
method - added
StructureContainer.to_dataframe()
method - renamed
get_number_of_orbits_by_order
tonumber_of_orbits_by_order
and changed it to property - removed
print_overview
functions (role taken byas/to_dataframe
and__str__
methods)
- added
closes #617
Edited by Paul Erhart