choderalab
Update strategy to keep in sync with ambertools
I used meld for this. If you meld two directories, it shows you which files differ between them and lets you look at the diffs file-by-file. Then you can merge over the changes as you deem fit. It took me ~20 minutes to do it this time.
It would take probably ~1 week to get an automated version that extracts updates from the website and from a release tarball and get it debugged to where it generally works. I'd estimate ~20 hours of work for me (probably longer for others that don't know the intricate details of Amber releases and updates as well as I do). Which means it would take over 60 releases (at 1 release per year) for this projection to overtake the 'do it by hand' approach.
I vote for 'do it by hand'. :)
I'm fine with this, but what about patches? Is the expectation that we can just perform the same operation every time an patch that involves AmberTools comes out? Presumably that would take much less than ~20 min.
Patches for these programs are very rare in my experience, and often only address a tiny corner case.
You can do the same thing each time if you maintain an AmberTools 15 installation separately, or you can try to modify the patch to work on the new directory layout (basically just changing the file paths in the patch file). In either case, it should take less than 5 minutes, since patches are typically only a couple lines of changes.