Saulius Gražulis
Saulius Gražulis
Insufficient space group descriptions
For example, "element HAS [‘III’, ‘IV’]" to search for certain group elements (proposed in the talk in the 'matador' system).
It has been suggested (Issue #42, PR #69) to have operator similar to SQL "LIKE" in a query language. Since there are reservations about implementing 'LIKE "%string%"' construct as being...
Offering implementation of the "LIKE", "NOT LIKE" and "UNLIKE" string matching operators in the Filter grammar, and briefly describing their semantics. Alternatively, offering implementation of the "MATCH /regexp/" operator.
Create and post here suggestions what could be used for testing OPTIMADE and what could be showcased in the paper.
Currently, some features of the OPTiMaDe specification are mandatory, and some are optional. For N optional features that databases choose to implement or not implement, we have 2^N combinations of...
The space group symmetry operation descriptions (#464) apply to the whole crystal and not to a single molecule or atom cluster. For this reason they can only contain crystallographic symmetry...
After the PR for the space group operations is (hopefully) merged, we need to continue and specify 4D and higher dimension symmetry operations for incommensurately modulated structures and quasicrystals. The...
Now that the we have the Regular Expression format standardized in OPTIMADE, we can revive the design of REGEXP search in the Filter language. It this is implemented we do...