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logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
GNU General Public License v3.0
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[BUGFIX] is_converged() now looks at stress if forces are unavailable #140

Closed ikowalec closed 7 months ago

ikowalec commented 7 months ago

Previously only considered forces, causing the check to always fail for optimised bulk unit cell

codecov[bot] commented 7 months ago

Codecov Report

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

Comparison is base (7c4ccca) 87.80% compared to head (be37d8f) 87.85%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #140 +/- ## ========================================== + Coverage 87.80% 87.85% +0.05% ========================================== Files 76 76 Lines 3133 3146 +13 ========================================== + Hits 2751 2764 +13 Misses 382 382 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/140/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/logsdail/carmm/pull/140/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `87.85% <100.00%> (+0.05%)` | :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=Andrew+Logsdail#carryforward-flags-in-the-pull-request-comment) to find out more.

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OscarvanVuren commented 7 months ago

Looks pretty good to me. No further comments.