Both functionalities have been broken due to the changes in the basis set format introduced in TREXIO v.2.0.0. The basis set components have to be adapted to the previous format in order for the numerical benchmark calculation to work properly. While working on this, I implemented a couple of functions (see src/group_tools/basis.py) that might be helpful to switch between the old and the new representation:
convert_to_old converts dictionary with the new basis set format into the old one
map_to_lists and lists_to_map allow to switch between representations used before or after the v.2.0.0 change of format. These functions are general and can be used for other groups (e.g. ecp).
Both functionalities have been broken due to the changes in the basis set format introduced in TREXIO
v.2.0.0. The basis set components have to be adapted to the previous format in order for the numerical benchmark calculation to work properly. While working on this, I implemented a couple of functions (seesrc/group_tools/basis.py) that might be helpful to switch between the old and the new representation:convert_to_oldconverts dictionary with the new basis set format into the old onemap_to_listsandlists_to_mapallow to switch between representations used before or after thev.2.0.0change of format. These functions are general and can be used for other groups (e.g.ecp).