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WMD-group / SMACT

Python package to aid materials design and informatics
https://smact.readthedocs.io
MIT License
85 stars 21 forks source link

Chloe lee doper #264

Closed JiwooChloeLee closed 3 days ago

JiwooChloeLee commented 2 weeks ago

Pull Request Template

Description

Now "Doper" class stores all possible dopants, and returns top n candidates as a return of "get_dopants" method. This is to use all candidates in plotting the periodic table heatmap with "plot_dopants" method.

Fixes # (issue)

Type of change

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How Has This Been Tested?

Please describe the tests that you ran to verify your changes. Provide instructions so we can reproduce. Please also list any relevant details for your test configuration

Test Configuration:

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Summary by CodeRabbit

coderabbitai[bot] commented 2 weeks ago

Walkthrough

The updates encompass several areas: adding the "tabulate" module to the configuration for documentation, updating the packaging to include a new data directory and refining the dependency for numpy, refactoring functions and color mappings in the dopant prediction logic, modifying tests to align with the updated structure, and fixing errors and adjusting visuals in a Jupyter notebook example. These changes enhance functionality, maintainability, and clarity across the project.

Changes

Files Change Summary
docs/conf.py Added the "tabulate" module to the list of imported modules.
setup.py Included the species_rep directory in data files and updated numpy dependency to "numpy<2".
smact/dopant_prediction/doper.py Refactored get_dopants function to return a modified dictionary with top results and adjusted the color mapping in plot_dopants. Removed code for selecting top elements from dopants_lists.
smact/tests/test_doper.py Modified test_dopant_prediction method to align with new get_dopants function. Adjusted imports accordingly.
examples/Dopant_Prediction/doper_example.ipynb Updated color scheme in heatmap plot, fixed NameError for quaternary, and changed Python version information from 3.9.16 to 3.9.7.

Poem

🐰 In the land of code so bright,

There's a tale of change taking flight. 🍃

tabulate joins the doc's display,

While numpy now has a stricter say. 📏

Dopants dancing in colour new,

Tests align in a merry queue.

Cheers to progress, we hop with might! 🌟

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codecov[bot] commented 1 week ago

Codecov Report

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

Project coverage is 74.49%. Comparing base (a8047e6) to head (1cb2db1). Report is 1 commits behind head on develop.

:exclamation: Current head 1cb2db1 differs from pull request most recent head f3421a0

Please upload reports for the commit f3421a0 to get more accurate results.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## develop #264 +/- ## =========================================== - Coverage 74.50% 74.49% -0.02% =========================================== Files 24 24 Lines 2083 2082 -1 =========================================== - Hits 1552 1551 -1 Misses 531 531 ```

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