duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
166 stars 51 forks source link

More comprehensive optimiser convergence checks #351

Closed shoubhikraj closed 1 month ago

shoubhikraj commented 1 month ago

Optimiser convergence checks now use ORCA/Gaussian style parameters (energy change, RMS and max gradient and step sizes).

Partial fix of #300


Checklist

codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 99.20635% with 2 lines in your changes missing coverage. Please review.

Project coverage is 97.44%. Comparing base (8be1e8a) to head (a7d5a24).

Files Patch % Lines
autode/opt/coordinates/dic.py 92.30% 1 Missing :warning:
autode/opt/optimisers/base.py 99.17% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## v1.4.4 #351 +/- ## ========================================== - Coverage 97.46% 97.44% -0.03% ========================================== Files 204 204 Lines 23632 23758 +126 ========================================== + Hits 23034 23151 +117 - Misses 598 607 +9 ``` | [Flag](https://app.codecov.io/gh/duartegroup/autodE/pull/351/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/duartegroup/autodE/pull/351/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | `97.44% <99.20%> (-0.03%)` | :arrow_down: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup#carryforward-flags-in-the-pull-request-comment) to find out more.

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shoubhikraj commented 1 month ago

@t-young31 Could you have one final check before merge please?