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

Counterpoise ase version 3.23 #174

Closed GaryLZW closed 1 month ago

GaryLZW commented 1 month ago

counterpoise_onepot.py line 79:
There seems to be a bug with read_aims_results() in aims io, which prevents me from using template.read_results(dir). I did an ugly work around.

Sorry for repeating pull requests.

codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 36.11111% with 23 lines in your changes missing coverage. Please review.

Please upload report for BASE (30-update-codebase-to-work-with-ase-v323@16ccd48). Learn more about missing BASE report.

Files Patch % Lines
carmm/analyse/counterpoise_onepot.py 26.92% 19 Missing :warning:
examples/analyse_counterpoise.py 60.00% 4 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## 30-update-codebase-to-work-with-ase-v323 #174 +/- ## =========================================================================== Coverage ? 87.95% =========================================================================== Files ? 81 Lines ? 3362 Branches ? 0 =========================================================================== Hits ? 2957 Misses ? 405 Partials ? 0 ``` | [Flag](https://app.codecov.io/gh/logsdail/carmm/pull/174/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/174/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Andrew+Logsdail) | `87.95% <36.11%> (?)` | | 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 1 month ago

@GaryLZW I can't close as in your space - but suggest you close?