Remove legacy kinetics

[ischoegl]

Changes proposed in this pull request

• Remove infrastructure used by legacy Kinetics evaluators
• Legacy code was used by objects imported from CTI/XML input (removed in Remove deprecated CTI & XML formats #1291); new infrastructure is used by default when importing from YAML since Cantera 2.6.0

If applicable, fill in the issue number this pull request is fixing

Closes Cantera/enhancements#149

Checklist

• The pull request includes a clear description of this code change
• Commit messages have short titles and reference relevant issues
• Build passes (scons build & scons test) and unit tests address code coverage
• Style & formatting of contributed code follows contributing guidelines
• The pull request is ready for review

[codecov]

Codecov Report

Merging #1292 (9872177) into main (3947980) will decrease coverage by 0.16%.
The diff coverage is 82.08%.

❗ Current head 9872177 differs from pull request most recent head e6d59a3. Consider uploading reports for the commit e6d59a3 to get more accurate results

@@            Coverage Diff             @@
##             main    #1292      +/-   ##
==========================================
- Coverage   67.42%   67.26%   -0.17%     
==========================================
  Files         320      314       -6     
  Lines       42890    41887    -1003     
  Branches    17353    16852     -501     
==========================================
- Hits        28920    28174     -746     
+ Misses      11670    11483     -187     
+ Partials     2300     2230      -70     

Impacted Files	Coverage Δ
include/cantera/kinetics/Arrhenius.h	90.00% <ø> (ø)
include/cantera/kinetics/GasKinetics.h	100.00% <ø> (ø)
include/cantera/kinetics/InterfaceKinetics.h	85.71% <ø> (ø)
include/cantera/kinetics/Kinetics.h	35.65% <ø> (ø)
include/cantera/kinetics/Reaction.h	94.44% <ø> (-5.56%)	⬇️
include/cantera/kinetics/ThirdBodyCalc.h	98.38% <ø> (-0.52%)	⬇️
src/base/application.cpp	50.00% <ø> (-1.27%)	⬇️
src/base/application.h	70.45% <ø> (ø)
src/clib/ct.cpp	7.68% <0.00%> (ø)
src/fortran/fct.cpp	19.96% <0.00%> (-0.19%)	⬇️
... and 27 more

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[bryanwweber]

Thanks for this @ischoegl! I love the ratio of +/- lines in these last few PRs 😃 I've gotta work on that myself! Just a few minor comments about formatting here. I'll let @speth review the more substantive changes to the C++ code, since I'm not all that familiar with the appropriate data types, etc.

[bryanwweber]

One other question I wanted to ask, is it necessary to keep the option to change the default status of the legacy rate constants at compile time? I think it makes sense to keep the ability to change that on the fly, but I don't think it's super helpful to keep the compile-time option. I'm worried that it will lead some research group to install a modified copy on their server, and we'll get questions on the UG that we can't figure out because the end-user doesn't know that option was changed.

[ischoegl]

@bryanwweber ... thanks for the prompt review! And I was able to shave a couple more lines ... removing this was definitely easier than coding up what replaces the legacy code 😂

One other question I wanted to ask, is it necessary to keep the option to change the default status of the legacy rate constants at compile time? I think it makes sense to keep the ability to change that on the fly, but I don't think it's super helpful to keep the compile-time option. I'm worried that it will lead some research group to install a modified copy on their server, and we'll get questions on the UG that we can't figure out because the end-user doesn't know that option was changed.

Fair point - I removed this in the last commit.

[speth]

Thanks, @ischoegl. I likewise enjoy the net decrease in lines of code here.

Besides a couple of specific comments below, I think there are several cases where we need to keep the Whatever3 names as typedefs or passthroughs, at least for the next version. This is important for enabling code that is built to work with Cantera 2.6 without using any deprecated features to still work with the development version of Cantera 3.0. For example:

• ThirdBodyCalc3
• Reaction::calculateRateCoeffUnits3
• ThreeBodyReaction3
• FalloffReaction3
• Kinetics.reactant_stoich_coeffs3 and product_stoich_coeffs3

[ischoegl]

@speth ... thanks for the review! I added all suggestions (except for Kinetics.reactant_stoich_coeffs3 and product_stoich_coeffs3 pass-throughs, which were already in place).

I think this is ready to go ...

[bryanwweber]

One more small doc change for consistency 🙂

[speth]

Thanks, @ischoegl. Just one minor suggestion for the docs.

[ischoegl]

@speth / @bryanwweber … let me know in case there’s anything else …

[bryanwweber]

Thanks @ischoegl !