October 2020 update - Githubissues

danieleongari / CURATED-COFs

Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs

MIT License

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October 2020 update #14

Closed danieleongari closed 3 years ago

danieleongari commented 4 years ago

Now submitting to nanoporous_screening to see if problems emerge. There are structure of >3000 atoms (20480/1) that I will exclude.

danieleongari commented 4 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?

ltalirz commented 4 years ago

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

danieleongari commented 4 years ago

Two further checks on the structures we might implement are:

checking if they are P1
checking if the z dimension is larger than a threshold (no single layer CIFs)
checking if there are not overlapping atoms (this will require ASE, pymatgen or manage_crystal)

ltalirz commented 4 years ago

@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.