Closed danieleongari closed 3 years ago
@ltalirz it passed the pre-commit on my computer (see CONTRIBUTING.md
) and the one of CI.
Are these effective or there are more strict tests we may want to implement and test for this batch?
Good point - so far we're only checking whether there are duplicate DOIs https://github.com/danieleongari/CURATED-COFs/blob/master/.github/validate.py
I'm happy to quickly add some additional tests that could make sens
Two further checks on the structures we might implement are:
@danieleongari Concerning the suggestions you make here, are you suggesting to add them in this DB or in https://github.com/lsmo-epfl/curated-cofs-submission ?
I guess we can have the second and third check here as well (e.g. to test older structures), but I'm wondering how you imagine implementing the P1 check in the CURATED-COFs repo - I thought all the files in this repo have passed through manage_crystal, which explicitly declares P1 symmetry.
Now submitting to nanoporous_screening to see if problems emerge. There are structure of >3000 atoms (20480/1) that I will exclude.