Fix atom rho multipole child categories #6
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
The ATOM_RHO_MULTIPOLE_COEFF, ATOM_RHO_MULTIPOLE_KAPPA and ATOM_RHO_MULTIPOLE_RADIAL_SLATER categories were marked as looped with the newly added _atom_rho_multipole_coeff.atom_label, _atom_rho_multipole_kappa.atom_label and _atom_rho_multipole_radial_slater.atom_label data items as the category keys.
jamesrhester
approved these changes
Apr 3, 2024
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR addresses several issues with the
ATOM_RHO_MULTIPOLE_*categories that were introduced during the migration from DDL1 to DDLm.During the migration, some items from the
ATOM_RHO_MULTIPOLEcategory got split into new separate child categories namedATOM_RHO_MULTIPOLE_COEFF,ATOM_RHO_MULTIPOLE_KAPPAandATOM_RHO_MULTIPOLE_RADIAL_SLATER. However, these newly added categories were incorrectly defined as having theSetclass (not loopable) which is incompatible with theLoopclass of the parentATOM_RHO_MULTIPOLEcategory. This PR redefines these categories as looped and adds the_atom_tho_multipole_*.atom_labeldata items to serve as the keys of these categories. The main benefit of such organisation when compared to the DDL1 version is that data items from the*_COEFF,*_KAPPAand*_RADIAL_SLATERcategories can now be looped either separately or together with the items from the parentATOM_RHO_MULTIPOLEcategory (similarly to theATOM_SITEandATOM_SITE_ANISOcategories).Also, the type source of the
_atom_rho_multipole_coeff.list_suand_atom_rho_multipole_radial_slater.list_suwas changed toRelatedas required by the upcoming DDLm reference dictionary version 4.2.0.