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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
5 stars 17 forks source link

Hirshfeld Automation #150

Closed OscarvanVuren closed 4 months ago

OscarvanVuren commented 5 months ago

A few scripts for automated hirshfeld extraction from FHI-aims.

OscarvanVuren commented 5 months ago

Needs ci tests for the new functionality. This is coming soon

codecov[bot] commented 5 months ago

Codecov Report

Attention: Patch coverage is 97.33333% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 88.44%. Comparing base (6daf5ba) to head (2deef69).

Files Patch % Lines
carmm/analyse/hirshfeld.py 96.36% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #150 +/- ## ========================================== + Coverage 88.23% 88.44% +0.20% ========================================== Files 80 82 +2 Lines 3265 3340 +75 ========================================== + Hits 2881 2954 +73 - Misses 384 386 +2 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/150/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/150/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `88.44% <97.33%> (+0.20%)` | :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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