New Pdep Methods

[mjohnson541]

Adds the new simulation least squares (SLS) methods and the Georgievskii et al. 2013 CSE variant. Also enables negligence of energy transfer in high energy grains in the master equation matrix.

[lgtm-com[bot]]

This pull request introduces 6 alerts when merging a9f68e2554d7479180a6d39c32263aebaa801f4e into 603b7f48d32f7b27cdc5487d8d59affca5fc560e - view on LGTM.com

new alerts:

• 4 for Unused import
• 1 for Unused local variable
• 1 for Variable defined multiple times

[codecov[bot]]

Codecov Report

Merging #2278 (603b7f4) into main (bfac806) will decrease coverage by 0.10%. The diff coverage is n/a.

:exclamation: Current head 603b7f4 differs from pull request most recent head 8d22aae. Consider uploading reports for the commit 8d22aae to get more accurate results

@@            Coverage Diff             @@
##             main    #2278      +/-   ##
==========================================
- Coverage   47.54%   47.44%   -0.11%     
==========================================
  Files         105      105              
  Lines       28130    28053      -77     
  Branches     7447     7424      -23     
==========================================
- Hits        13375    13309      -66     
+ Misses      13320    13312       -8     
+ Partials     1435     1432       -3     

Impacted Files	Coverage Δ
arkane/encorr/bac.py	74.88% <0.00%> (-1.99%)	:arrow_down:
rmgpy/qm/molecule.py	79.56% <0.00%> (-1.26%)	:arrow_down:
arkane/encorr/data.py	94.25% <0.00%> (-0.17%)	:arrow_down:
rmgpy/rmg/main.py	21.96% <0.00%> (-0.14%)	:arrow_down:
arkane/main.py	17.56% <0.00%> (-0.07%)	:arrow_down:
arkane/input.py	64.03% <0.00%> (ø)
rmgpy/rmg/model.py	39.74% <0.00%> (ø)
rmgpy/tools/regression.py	29.76% <0.00%> (ø)
rmgpy/rmg/reactors.py	22.15% <0.00%> (+1.19%)	:arrow_up:

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[lgtm-com[bot]]

This pull request introduces 7 alerts when merging aa6fd98eb2dc67e172783a171def55a27cda9d0e into bfac8069fa625ec2d6a7bddc503ef6518ddfe961 - view on LGTM.com

new alerts:

• 4 for Unused import
• 2 for Unused local variable
• 1 for Variable defined multiple times

[lgtm-com[bot]]

This pull request introduces 7 alerts when merging 8d22aae722c7981c959573ea612e1cf54fb14618 into bfac8069fa625ec2d6a7bddc503ef6518ddfe961 - view on LGTM.com

new alerts:

• 4 for Unused import
• 2 for Unused local variable
• 1 for Variable defined multiple times

[mjohnson541]

Replaced by #2315