V1.4.4 #354
Merged
V1.4.4 #354
Conversation
This file contains 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
* initial commit * update constraint code * unfinished update * minor changes * unfinished update * refactor dic constraints * uninished updates * uninished updates * bugixes * small changes * prfo update * rename improper dihedral * PRFO update * test fix * test fixes * update * small update * cartesian update * minor update * unifinished update * unifinished update * partial fix * bugfix * remove cartesian constraints * testfix * testfix 2 * add tests * revert parts of prfo update * remove unnecessary line * comment * add test for PRFO * pr suggestions * pr suggestions 2 * revert to original CRFO code * force hessian to be positive definite * prfo fixes * updates * update * add test * update changelog and remove unused code
* fix compat with numpy v2.0 * allclose small a/rtol
* initial commit * initial commit * constrained bond * allow extra primitives in optimiser * active subspace * fix bug * trm * trm update * trm update * trm update * trust radius update * trust radius update * small update * rfo update * refactor to maxmove * refactor qa * small update * remove redundant imports * add test for QA, DIC bugfix * add test for trust radius update * test bugfix * more bugfixes * minor bugfix * bug fix * add extra test * fix test bug * add tests * bug fixes * test fix and add test * remove extra code * pr suggestion 1 * pr suggestion 2 * pr suggestion 2 * pr suggestion 3 * bug fix * save one DIC backtransform * unfinished update * unfinished update 2 * refactor code * update changelog
* use close_to for IBT * hybrid SIBT IBT algorithm * remove unnecessary B matrix calculation * refactor G matrix * update tests * revert AnyPIC extend override and test fix * pr suggestions
* optimiser criteria * minor edits * simplify convergence criteria * unfinished update * convergence criteria set * minor update * unfinished update * new update * unfinished updates * replace tol in DHS * improve sign usage * unfinished bugfix * refactor class * update dhs class * minor update * fix some tests * minor update * minor update * allow None values in convergence criteria * refactor convergence params * fix some tests * update some tests * fixed crfo tests * fixed prfo tests * more test fixes * black fix * fix nwchem issues * fix xtb issues * updated parameters * add tests, remove redundant code * fix bug * bug fix 2 * pr suggestion 1 * pr suggestion 2 * pr suggestion 3 * pr suggestion 3 * pr suggestion 4 * update changelog
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #354 +/- ##
==========================================
+ Coverage 97.38% 97.47% +0.08%
==========================================
Files 202 204 +2
Lines 23210 23758 +548
==========================================
+ Hits 22604 23158 +554
+ Misses 606 600 -6
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
|
@t-young31 Nothing to add soon, so feel free to release this 😄 |
shoubhikraj
approved these changes
Sep 27, 2024
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.
@shoubhikraj did you want to add anything else into this release?