Added conformer Boltzmann weighting function

[aleksy-k]

---

Added Boltzmann prune. Keeps conformers up to threshold, including the final conformers that takes the cumulative threshold over the threshold.

Checklist

• [ ] The changes include an associated explanation of how/why
• [ ] Test pass
• [ ] Documentation has been updated
• [ ] Changelog has been updated

[t-young31]

oh alsotemperature -> temp for naming consistency with the rest of the code (wish it was temperature, but feels like we're stuck now!)

[aleksy-k]

All comments look good (but please see the one RE self.sort() ) - will rebase to v1.4.0

[codecov[bot]]

Codecov Report

Merging #256 (fc24d58) into v1.4.0 (db4df39) will increase coverage by 5.60%. The diff coverage is 15.62%.

@@            Coverage Diff             @@
##           v1.4.0     #256      +/-   ##
==========================================
+ Coverage   91.61%   97.21%   +5.60%     
==========================================
  Files         195      195              
  Lines       20403    20435      +32     
==========================================
+ Hits        18692    19866    +1174     
+ Misses       1711      569    -1142     

Flag	Coverage Δ
unittests	97.21% <15.62%> (+5.60%)	:arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files	Coverage Δ
autode/conformers/conformers.py	80.88% <7.14%> (-16.34%)	:arrow_down:
autode/conformers/conformer.py	98.63% <75.00%> (-1.37%)	:arrow_down:
autode/wrappers/keywords/keywords.py	99.67% <0.00%> (+0.32%)	:arrow_up:
autode/calculations/calculation.py	99.31% <0.00%> (+0.68%)	:arrow_up:
autode/wrappers/methods.py	95.00% <0.00%> (+0.83%)	:arrow_up:
autode/path/path.py	98.85% <0.00%> (+1.14%)	:arrow_up:
tests/test_species.py	100.00% <0.00%> (+1.21%)	:arrow_up:
autode/values.py	100.00% <0.00%> (+1.39%)	:arrow_up:
autode/opt/coordinates/base.py	100.00% <0.00%> (+1.62%)	:arrow_up:
autode/transition_states/templates.py	93.85% <0.00%> (+1.67%)	:arrow_up:
... and 60 more

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[t-young31]

basically just needs some tests now – lovely jubbly

[aleksy-k]

Might need to assert energy is not None?

[t-young31]

will need a new PR against the v1.4.1 branch