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

fix a bug in counterpoise_onepot.py #149

Closed GaryLZW closed 5 months ago

GaryLZW commented 5 months ago

Use set() to get the number of unique elements now.

codecov[bot] commented 5 months ago

Codecov Report

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

Project coverage is 88.23%. Comparing base (c286940) to head (b9af50d).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #149 +/- ## ======================================= Coverage 88.23% 88.23% ======================================= Files 80 80 Lines 3264 3265 +1 ======================================= + Hits 2880 2881 +1 Misses 384 384 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/149/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/149/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `88.23% <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=Andrew+Logsdail#carryforward-flags-in-the-pull-request-comment) to find out more.

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