V1.4.3 #339
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V1.4.3 #339
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* 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 <39765193+t-young31@users.noreply.github.com>
* 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%
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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. |
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@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
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@t-young31 Feel free to merge this when you want, I don't have anything more to add. |
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Anything else you want to include in this release @shoubhikraj ?