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MolarVerse / PQAnalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
4 stars 2 forks source link

Added ipynb as example for shake generation. #102

Closed Lucky-Armin closed 3 months ago

Lucky-Armin commented 3 months ago 
June 11, 2023 ape
galjos commented 3 months ago

@Lucky-Armin I don't see any notebook.

codecov[bot] commented 3 months ago

Codecov Report

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

Project coverage is 85.82%. Comparing base (2283160) to head (910950c).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #102 +/- ## ======================================= Coverage 85.82% 85.82% ======================================= Files 125 125 Lines 5003 5003 ======================================= Hits 4294 4294 Misses 709 709 ``` | [Flag](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/102/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/102/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | `85.82% <ø> (ø)` | |
Lucky-Armin commented 3 months ago

I have overlooked the .ipynb file in the commit due to the .gitignore settings....

galjos commented 3 months ago

@Lucky-Armin would you be so kind an clear the output of the notebook.

galjos commented 3 months ago

@97gamjak I see we have an error in the Pylint action.

97gamjak commented 3 months ago

@galjos @Lucky-Armin

Please note for the next time this shouldn't be a merge to main... should be included in dev - this is not worth a new tag - therefore, merging to dev

97gamjak commented 3 months ago

@97gamjak I see we have an error in the Pylint action.

Yes, I know this error. It only appears on pullnrequests from forked branches. Probaboy because the bot has nonwrite permissions on such repos.

97gamjak commented 3 months ago

closes #94