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Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking #811

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merged 31 commits into from
Aug 5, 2024
Merged

Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking #811

merged 31 commits into from
Aug 5, 2024

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epolack
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@epolack epolack commented Jan 12, 2023

PR from @niklasschmitz. Will fix the tests when CI completes.

@mfherbst
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Since there are conflicts against master the CI will not run. @epolack @niklasschmitz You must first resolve the conflicts and/or rebase.

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epolack commented Jan 13, 2023

@mfherbst, thanks.
Although I do not understand how Github did the PR. The branch is directly on DFTK.jl, so I cannot modify it. Should I close it and open a new one?

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Should I close it and open a new one?

If you want to continue the development I'd say that's the simplest.

You can already get an idea what's the issue right now from https://git.uni-paderborn.de/herbstm/DFTK.jl/-/jobs/123457 by the way.

@epolack epolack closed this Jan 18, 2023
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Reopening now after pulling, let's see what the CI says

@niklasschmitz niklasschmitz reopened this Feb 15, 2023
@niklasschmitz niklasschmitz changed the title Modification of fixed-point API Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking Feb 15, 2023
@niklasschmitz niklasschmitz marked this pull request as ready for review February 16, 2023 14:38
mfherbst
mfherbst reviewed Mar 28, 2023
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Very nice. Has the potential for quite some simplifications (e.g. unifying SCF routines in density and potential).

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mfherbst
mfherbst reviewed Jul 31, 2024
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Main blocker for me is the thing with the MPI tests. Might be due to the removed broadcast.

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@mfherbst mfherbst added the breaking Breaks public API and requires major version bump label Jul 31, 2024
mfherbst
mfherbst reviewed Aug 4, 2024
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Nits on the docs.

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mfherbst
mfherbst reviewed Aug 5, 2024
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@mfherbst mfherbst merged commit 4f3c4bb into master Aug 5, 2024
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@niklasschmitz niklasschmitz deleted the fp-solvers-functional-api branch October 23, 2024 09:04
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