AntObi commented 1 month ago

Add SMACT validity function

Description

Add a function called smact_validity to the smact.screening module which takes a formula/composition as input and returns True if the formula/composition would be SMACT valid (i.e. charge-neutral and passes the electronegativity test).

Type of change

[x] New feature (non-breaking change which adds functionality)
[x] This change requires a documentation update

How Has This Been Tested?

Added tests in test_core.py to check the functionality of this new function

Test Configuration:

Python version: 3.10.13
Operating System: Windows 11

Reviewers

N/A

Checklist:

[x] My code follows the style guidelines of this project
[x] I have performed a self-review of my own code
[x] I have commented my code, particularly in hard-to-understand areas
[x] I have made corresponding changes to the documentation
[x] My changes generate no new warnings
[x] I have added tests that prove my fix is effective or that my feature works
[x] New and existing unit tests pass locally with my changes
[x] Any dependent changes have been merged and published in downstream modules
[x] I have checked my code and corrected any misspellings

Summary by CodeRabbit

New Features
- Introduced a new function to check chemical composition validity based on SMACT rules.
Documentation
- Added an example in the README on how to use the new composition validity check function.
Tests
- Added tests for the new composition validity function to ensure it works correctly with various chemical formulas, including single-element and alloy compositions.

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent updates introduce a new function smact_validity in the smact/screening.py file to validate chemical compositions based on SMACT rules. This function leverages numpy and pymatgen libraries. Corresponding tests for smact_validity were added in smact/tests/test_core.py. Additionally, the examples/README.md was updated to include an example usage of the new function.

Changes

File	Summary
`smact/screening.py`	Added imports for `numpy` and `pymatgen`, and introduced `smact_validity` function to check composition validity.
`smact/tests/test_core.py`	Added `test_smact_validity` function to test the new `smact_validity` function with various chemical formulas.
`examples/README.md`	Included an example demonstrating the usage of `smact_validity` function.

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant User
    participant smact.screening
    participant smact.tests
    participant examples
    User->>smact.screening: Call smact_validity("NaCl")
    smact.screening->>smact_validity: Validate composition
    smact_validity->>User: Return True

    User->>smact.tests: Run test_smact_validity
    smact.tests->>smact_validity: Validate "NaCl"
    smact_validity->>smact.tests: Return True
    smact.tests->>smact_validity: Validate "Al3Li" (include_alloys=False)
    smact_validity->>smact.tests: Return False
    smact.tests->>smact_validity: Validate "Al3Li" (include_alloys=True)
    smact_validity->>smact.tests: Return True
    smact.tests->>User: Return test results

    User->>examples: Read README.md
    examples->>User: Show example usage of smact_validity

Poem

In the land of code, where elements blend, A new function arises, compositions to mend. With numpy and pymatgen, it checks with grace, Validity ensured, no errors to face. Tests and examples, all set in place, A rabbit's delight, in this coding space! 🐇

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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 94.00000% with 3 lines in your changes are missing coverage. Please review.

Project coverage is 73.82%. Comparing base (d3e3926) to head (abbaf7e).

:exclamation: Current head abbaf7e differs from pull request most recent head 2ec3efa

Please upload reports for the commit 2ec3efa to get more accurate results.

Files	Patch %	Lines
smact/screening.py	93.18%	3 Missing :warning:

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #252 +/- ## ========================================== + Coverage 73.35% 73.82% +0.47% ========================================== Files 24 24 Lines 2000 2048 +48 ========================================== + Hits 1467 1512 +45 - Misses 533 536 +3 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

WMD-group / SMACT

Smact validity #252