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Absolute solvation free energies + base things for ABFEs #573

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merged 85 commits into from
Oct 18, 2023

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@IAlibay IAlibay commented Oct 6, 2023

Supersedes #237

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IAlibay commented Oct 16, 2023

Putting the docs in the py file here probably lessens the merge conflict and is the route we’re taking though

So what I've done here now is included as many of the changes I could do that were done for the RFE protocol in #570 without completely breaking the docs (i.e. if we were to merge this today, you still have docs that work). Either in #570 or after its merge, we would then have to make the rest of the changes here (mainly just deleting out the rst file and importing the settings into the relevant file being added in #570).

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IAlibay commented Oct 17, 2023

Ok, as long as CI comes back happy, I think I've done everything on my side of the to-do list, i.e. planned tests and features

@richardjgowers richardjgowers self-assigned this Oct 18, 2023
@richardjgowers richardjgowers merged commit 4d77cec into main Oct 18, 2023
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@richardjgowers richardjgowers deleted the ahfe-refactor branch October 18, 2023 09:41
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4 participants