You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Add electronic structure methods for Species (#3902)
* prettify periodic_table.json
* fix energy ordering of electronic structures for elements
* fix typo
* Species: implement electron configuration methods
* prettify periodic_table.json
* fix energy ordering of electronic structures for elements
* fix typo
* Species: implement electron configuration methods
* fix get_crystal_field_spin
* fix _get_number_of_d_electrons
* fix PotcarSingle test
* fix json typo
* prettify periodic_table.json for readability
* prettify periodic_table.json for readability
* pre-commit auto-fixes
* convert Electronic Structure in per table data to dict
Dict is keyed by oxidation state of the element. This work is
to prepare for implementation of Species.electronic_structure
* add ion el str to Group I and II cations
* implement Species.electronic_structure methods
* update docstrings for electronic struct methods
* pre-commit auto-fixes
* linting
* revert changes to degree symbol
* revert reordered energy levels
* complete ion electron configs
* revert reordered energy levels
* add comprehensive species test; correct json
* pre-commit auto-fixes
* add add'l oxi states relevant to aqueous media
---------
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
0 commit comments