📝 Add softmax and selectivity

[JiwooChloeLee]

Pull Request Template

Description

Please include a summary of the change and which issue is fixed. Please also include relevant motivation and context. List any dependencies that are required for this change.

Fixes # (issue)
Added softmax function and Selectivity in doper.py

Type of change

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• New feature (non-breaking change which adds functionality)

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 A
• Test B

Test Configuration:

• Python version:
• Operating System:

Reviewers

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Checklist:

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

[codecov]

Codecov Report

Attention: 24 lines in your changes are missing coverage. Please review.

Comparison is base (01cb34e) 72.71% compared to head (1630d6d) 73.04%.
Report is 53 commits behind head on chloeLeeDOper.

Files	Patch %	Lines
smact/dopant_prediction/doper.py	79.48%	16 Missing ⚠️
smact/data_loader.py	68.75%	5 Missing ⚠️
smact/__init__.py	80.00%	3 Missing ⚠️

Additional details and impacted files

@@                Coverage Diff                @@
##           chloeLeeDOper     #193      +/-   ##
=================================================
+ Coverage          72.71%   73.04%   +0.32%     
=================================================
  Files                 24       24              
  Lines               1913     1966      +53     
=================================================
+ Hits                1391     1436      +45     
- Misses               522      530       +8     

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[AntObi]

HI @JiwooChloeLee, I've fixed the issue with the docs not building and some of the tests failing by merging the latest commits in SMACT into your fork. You'll have to update your own local installation to make sure it has all the changes that I've done.

Before I can merge this I need:

• An updated test_doper.py file to test the apply_softmax argument
• An updated example notebook demonstrating the use of apply_softmax and get_selectivity arguments
• Fill out the PR template

[AntObi]

See comments for requested changes

[AntObi]

Doc string incomplete for the get_selectivity argument

[AntObi]

Test needs to be written for when apply_softmax is set to True