Order of items for an ECP

[aannabe]

This is minor, but when clicked on an element, the listed items - basis-sets, ECPs - are in no particular order. Listing ECPs first and then basis-sets with increasing cardinality/quality would make it easier to navigate.

[prckent]

Good point. Can you write down an algorithm for your preferred ordering? e.g. Put anything matching some wildcard first, another wildcard second.

[aannabe]

Something like this would work to list in bash

declare -a basis=("D" "T" "Q" "5" "6")
ecp=ccECP       # ECP name

ls *.${ecp}*

for k in "${basis[@]}"
do
        ls *.cc-pV${k}*
done

for k in "${basis[@]}"
do
        ls *.cc-pCV${k}*
done

for k in "${basis[@]}"
do
        ls *.aug-cc-pV${k}*
done

for k in "${basis[@]}"
do
        ls *.aug-cc-pCV${k}*
done

CEPP and eCEPP nomenclature will have to be changed to be consistent.