duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
161 stars 49 forks source link

DHS improvements #338

Closed shoubhikraj closed 2 months ago

shoubhikraj commented 2 months ago

Fixes recursion error in DHS/DHSGS. Also adds a fallback steepest descent step in case constrained quasi-Newton step cannot be calculated.


Checklist

codecov[bot] commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 97.40%. Comparing base (a0ff0e5) to head (b62fc25).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## v1.4.3 #338 +/- ## ======================================= Coverage 97.39% 97.40% ======================================= Files 200 200 Lines 23062 23108 +46 ======================================= + Hits 22462 22509 +47 + Misses 600 599 -1 ``` | [Flag](https://app.codecov.io/gh/duartegroup/autodE/pull/338/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/338/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | `97.40% <100.00%> (+<0.01%)` | :arrow_up: | 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.

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.