Automate the workflow - Githubissues

lsmo-epfl / curated-cofs-submission

Interactive form for submitting new entries to the CURATED COFs database.

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Automate the workflow #15

Closed danieleongari closed 3 years ago

danieleongari commented 4 years ago

I'm still not sure if it is more efficient to keep the cif parsing from PDF separated form the submission. Pro and cons of keeping it separated:

PRO

you focus on one topic per time
it avoid to make your workflow messy if you start to use external software
you come back twice on the same material and this helps making less mistakes
you realize if the structures of a paper are too messy and you want to get rid of all of them

CONS

you need to note your modifications
more time consuming

Still, there are a number of feature that would be nice to add:

[x] force the replica in the C direction (sometimes this is skipped because the C dimension is too large, or ASE incorrectly recognize the COF as 3D)
[x] rotate the axes if the layer is not parallel to AB plane
[x] improve the parsing of the symmetry and correct if Hall notation is used instead of H-M (it rarely gets specified in the PDF)

danieleongari commented 3 years ago

With the latest two PR, both cif-parsing and cof-submission have been improved, and it works fine to keep them separated.