Remove hessian conversion on normal mode calculation

[t-young31]

Resolves #239

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Checklist

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

[codecov[bot]]

Codecov Report

Merging #243 (0ab0d2c) into v1.3.5 (0d03666) will increase coverage by 0.01%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           v1.3.5     #243      +/-   ##
==========================================
+ Coverage   97.14%   97.16%   +0.01%     
==========================================
  Files         196      196              
  Lines       20172    20214      +42     
==========================================
+ Hits        19597    19641      +44     
+ Misses        575      573       -2     

Flag	Coverage Δ
unittests	97.16% <100.00%> (+0.01%)	:arrow_up:

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

Impacted Files	Coverage Δ
autode/units.py	100.00% <ø> (ø)
autode/hessians.py	99.17% <100.00%> (ø)
autode/values.py	100.00% <100.00%> (+0.35%)	:arrow_up:
autode/wrappers/XTB.py	98.53% <100.00%> (-0.03%)	:arrow_down:
tests/test_hessian.py	98.59% <100.00%> (+0.02%)	:arrow_up:
tests/test_value.py	100.00% <100.00%> (ø)
tests/test_values.py	98.43% <100.00%> (+0.28%)	:arrow_up:
tests/test_wrappers/test_xtb.py	99.47% <100.00%> (+0.04%)	:arrow_up:
autode/plotting.py	96.66% <0.00%> (+0.83%)	:arrow_up:

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[t-young31]

@shoubhikraj do you think it's worth instead having to and to_ for copy and inplace like pytorch? This is kinda a breaking change (i.e. should go to v1.4.0) but if you think it's not obvious that an inplace modification might happen then I'm sure others do too!

[shoubhikraj]

@t-young31 I have thought about this a bit, and I think it is worth having to and to_ for copy and inplace edit. But then to_ would not be available for floating point value types (as they are immutable, so inplace modification does not work?). to_ would only work on valuearray types. What do you think?

[t-young31]

Cool – cheers. I think to_ being only available for arrays I think makes sense. Will add 😄