duartegroup / autodE

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

Refactor Hessian update #337

Closed shoubhikraj closed 5 months ago

shoubhikraj commented 5 months ago

Puts the hessian update into the coordinate object. This is for consistency with the update_h_from_cart_h method and for future modification of the optimiser loop.


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codecov[bot] commented 5 months ago

Codecov Report

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

Project coverage is 97.39%. Comparing base (2b3e772) to head (a314726).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## v1.4.3 #337 +/- ## ========================================== + Coverage 97.38% 97.39% +0.01% ========================================== Files 200 200 Lines 23064 23062 -2 ========================================== + Hits 22461 22462 +1 + Misses 603 600 -3 ``` | [Flag](https://app.codecov.io/gh/duartegroup/autodE/pull/337/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/337/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=duartegroup) | `97.39% <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.

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shoubhikraj commented 5 months ago

@t-young31 Hi, do you know why the macOS jobs are failing even without starting tests? I did not change anything in the github builds directory

t-young31 commented 5 months ago

looks like https://github.com/conda-incubator/setup-miniconda/issues/344

shoubhikraj commented 5 months ago

@t-young31 I found a bug and included the fix in this PR, could you please have another look before merge?