Repository navigation
Remove SCF implicit nonpure mode (memory leak) - #272
Merged
Merged
Conversation
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…xfail Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Forward solve detached; backward applies the implicit function theorem with an Anderson adjoint (dense fallback) that is itself a differentiable Function (double VJP). Parameters are the autograd leaves behind the stateless map. Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
… from the SCF Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…e; example docstring Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…try guard, docs, tests) Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…ct xfail for a borderline full cell Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…p implementation, option warnings, deprecated aliases, formatting) Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
…ut grad, map keeps only inputs, method=None, single adjoint tolerance default); drop CHANGELOG.md, limits in docstrings Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
…es, fenergy vs full, Fermi derivative modes, KNOWN_FAILURES from measured grid Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…t of the implicit SCF map, drop removed mode from charge derivative test Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…it); borderline full q2 cell as known failure Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…es on older torch) Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…functorch wrappers in torch 2.4) Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…floor) Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #272 +/- ##
==========================================
+ Coverage 88.18% 88.38% +0.19%
==========================================
Files 216 215 -1
Lines 10671 10785 +114
Branches 1241 1241
==========================================
+ Hits 9410 9532 +122
Misses 902 902
+ Partials 359 351 -8 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
marvinfriede
pushed a commit
to marvinfriede/dxtb
that referenced
this pull request
Oct 6, 2026
The implicit SCF mode is correct with autograd after grimme-lab#272 but does not run under torch.func transforms; the derivative with respect to refocc is wrong since grimme-lab#271; the batched eigensolver stall is fixed for the unrolled SCF. Report sections 6 (performance), 8 (inventory) and the appendix tables are still to be refreshed. The workload script now saves after every workload. Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01J4doYYUUPZf74yA4gR3NQh
This branch was successfully deployed
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
No description provided.