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Add SASA mdakit to register #100

Merged
merged 5 commits into from
Dec 24, 2023
Merged

Add SASA mdakit to register #100

merged 5 commits into from
Dec 24, 2023

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pegerto
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@pegerto pegerto commented Nov 21, 2023

Include basic SASA calculator for total surface and per-residue surface, with standard parameter approximation.

@IAlibay
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IAlibay commented Nov 28, 2023

Thanks for submitting this @pegerto, things are a little bit hectic right now with grant deadlines, one of the @MDAnalysis/mdakits-reviewers will try to review your pull request as soon as possible.

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pegerto commented Nov 28, 2023

hi @IAlibay

Thanks for the update, no problem, this is not urgent.

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IAlibay commented Dec 12, 2023

@MDAnalysis/mdakits-reviewers could someone take on the first round of review here - especially pinging @fiona-naughton

@pegerto
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pegerto commented Dec 20, 2023

hi @fiona-naughton @MDAnalysis/mdakits-reviewers, any progress on this one, regards.

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Apologies for the delay @pegerto

I've added a few comments that would be nice to address before merging. The only thing I would strongly encourage / block on, is adding the extra references for FreeSASA if possible.

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@pegerto pegerto requested a review from IAlibay December 24, 2023 17:21
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This looks great, thanks so much for submitting this @pegerto !

@IAlibay IAlibay merged commit 9fb56b2 into MDAnalysis:main Dec 24, 2023
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3 participants