Merge upstream commits from master to this branch

[AntObi]

Merge upstream commits

Description

• Pulling commits from master into this branch

Fixes

• Intention to enable PR 📝 Add softmax and selectivity #193 to be commited into this branch

Please delete options that are not relevant.

• Bug fix (non-breaking change which fixes an issue)
• New feature (non-breaking change which adds functionality)

How Has This Been Tested?

N/A

Reviewers

N/A

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: 23 lines in your changes are missing coverage. Please review.

Comparison is base (f19d496) 72.96% compared to head (36d6748) 73.10%.

Files	Patch %	Lines
smact/dopant_prediction/doper.py	75.47%	13 Missing ⚠️
smact/data_loader.py	68.75%	5 Missing ⚠️
smact/__init__.py	80.00%	3 Missing ⚠️
smact/structure_prediction/structure.py	0.00%	2 Missing ⚠️

Additional details and impacted files

@@                Coverage Diff                @@
##           chloeLeeDOper     #195      +/-   ##
=================================================
+ Coverage          72.96%   73.10%   +0.13%     
=================================================
  Files                 24       24              
  Lines               1894     1952      +58     
=================================================
+ Hits                1382     1427      +45     
- Misses               512      525      +13     

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