V1.4.3 #339
Merged
V1.4.3 #339
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
* Improve string parsing in reaction.delta method - Improved string parsing that all synonyms for double dagger can be used - Added tests that determine if right energy is chosen * Template (#326) * Added changelog --------- Co-authored-by: Tom Young <[email protected]>
* fix qrc solvent * Update pytest_cov.yml
* Update "atoms_to_xyz_file()" in "input_output.py" Added explicit space to xyz coordinates to account for occasional cases where there is no space printed between two numbers, for example, `H 13.56100 -35.93700-100.99000`, and thus the printed xyz file became invalid. * update changelog for `atoms_to_xyz_file` function fix * test for `atoms_to_xyz_file` function fix
* store history with pickle * update to allow save and reload * update interface * make optimiers history more flexible * updates * test fix * partial fixes for test * updates for bracket methods * fix tests * fix tests * partial fixes * disallow saving to reloaded optimiser history * fix nwchem test * fix tests * add tests * add tests * fix test * coverage update 1 * coverage update 1 * add tests * bug fix * update coverage * coverage update * refactor micro iters for ieip * minor change * fix tests * PR suggestions 1 * PR suggestions 2 * PR suggestions 3 * revert zip extension for trajectory * pr suggestion 2 * doc update * lint fix * lint fix * lint fix
* initial update * refactor hessian update - unfinished * refactor hessian update - unfinished * refactor hessian update * fix test * update pytest * coverage update * pr update * pr update 2 * dhs bug fix * update changelog
* recursion error bugfix * add steepest descent step * add test * add test * add test * add damped step * add logging * add tests * pr suggestion
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #339 +/- ##
==========================================
- Coverage 97.44% 97.41% -0.03%
==========================================
Files 209 202 -7
Lines 23747 23210 -537
==========================================
- Hits 23141 22611 -530
+ Misses 606 599 -7
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
|
@t-young31 I was thinking of fixing some part of #301 but it will take me a few days to write the PR. |
* add step size adjustment * cubic polyfit * update * update * update * replace barrier check * small updates * small update * fix peak detection * swtiching step sizes * remove step adjust and refactor * fix tests * update tests * add test * unfinished update * refactor polynomial code * refactor polynomial code 2 * update changelog
|
@t-young31 Feel free to merge this when you want, I don't have anything more to add. |
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.
Anything else you want to include in this release @shoubhikraj ?