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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GCN.py #125

Open lucahowles opened 1 year ago

lucahowles commented 1 year ago

This is code to calculate the coordination number, then generalised coordination number of a structure. The slab size needs to be at least (5, 5, 5) to work for fcc110 so if anyone might know how to make that work with smaller slabs that would be great. Also, the code doesn't work with higher indices (so another point for improvement).

codecov[bot] commented 8 months ago

Codecov Report

Attention: Patch coverage is 0% with 37 lines in your changes are missing coverage. Please review.

Project coverage is 87.38%. Comparing base (59c6b8e) to head (39b77f2).

Files Patch % Lines
carmm/analyse/GCN.py 0.00% 37 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #125 +/- ## ========================================== - Coverage 88.35% 87.38% -0.98% ========================================== Files 82 83 +1 Lines 3316 3353 +37 ========================================== Hits 2930 2930 - Misses 386 423 +37 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/125/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/125/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `87.38% <0.00%> (-0.98%)` | :arrow_down: | 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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logsdail commented 4 months ago

@GaryLZW What was the status of this? Can I ask for your review and merge actions? As I was hoping to pick this up with my future student?

logsdail commented 3 months ago

@GaryLZW Any news on this pal?

GaryLZW commented 3 months ago

@GaryLZW Any news on this pal?

Hi Andy. Sorry, I forgot about this for some time. I am not sure if I can make changes to Luca's code. I will probably open another branch and get this code into some usable form.