YAML surface phase requires kinetics model

[ischoegl]

Changes proposed in this pull request

• Make default kinetics type dependent on phase dimensions

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

Closes #1244

If applicable, provide an example illustrating new features this pull request is introducing

updated ...

For the YAML input (say, test.yaml):

phases:
- name: test
  thermo: ideal-surface
  species: [{ptcombust.yaml/species: all}]
  state: {T: 300, P: 1 atm}

Importing in Python yields:

>>> import cantera as ct
>>> p = ct.Interface("test.yaml")
>>> p.reactions()
[]
>>> p.species_names
['PT(S)', 'H(S)', 'H2O(S)', 'OH(S)', 'CO(S)', 'CO2(S)', 'CH3(S)', 'CH2(S)s', 'CH(S)', 'C(S)', 'O(S)']

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 #1247 (ef90925) into main (67bac69) will decrease coverage by 0.00%.
The diff coverage is 82.35%.

@@            Coverage Diff             @@
##             main    #1247      +/-   ##
==========================================
- Coverage   65.47%   65.47%   -0.01%     
==========================================
  Files         327      327              
  Lines       46416    46424       +8     
  Branches    19718    19726       +8     
==========================================
+ Hits        30391    30396       +5     
- Misses      13496    13497       +1     
- Partials     2529     2531       +2     

Impacted Files	Coverage Δ
src/thermo/ThermoFactory.cpp	71.19% <75.00%> (-0.20%)	⬇️
src/kinetics/KineticsFactory.cpp	90.56% <84.61%> (-1.36%)	⬇️

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[speth]

phases:
- name: test
  thermo: ideal-surface
  species: [{ptcombust.yaml/species: all}]
  reactions: none
  state: {T: 300, P: 1 atm}

I think the goal should be to allow the construction of a Solution or InterfacePhase object, and probably an Interface without having to specify anything about the kinetics or reactions. The behavior here is actually a bit surprising -- we currently regard specifying a reactions key without a kinetics key as an error, and I think that behavior should probably be maintained (at least, as long as the idea of having different kinetics models lasts).

[ischoegl]

@speth … thanks for your comment!

I actually had originally implemented a version that didn’t require reactions: none, but opted for a simpler version that didn’t need a logic change. Based on your comment, I added things back in, which does change one example in the test suite.

[ischoegl]

@speth ... I believe this is ready for review.

[speth]

Thanks, this looks good to me. I think the bit of extra implementation complexity is worth it for the more straightforward end-user experience.