Fixes to RMG Cantera yaml writers to better match ck2yaml#2947

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djlucey wants to merge 16 commits into

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yaml_fix

Commits on May 15, 2026

Use eigh for moment-of-inertia diagonalization

rwest
and
claude
committed
Fix to_cantera() to use equation string, avoiding Cantera third-body misidentification

rwest
and
claude
committed
[yaml_cantera2] Use full elements list, like in antera1 method

djlucey
authored and
rwest
committed
counts surface sites and assigns the corresponding field

djlucey
authored and
rwest
committed
use mol.number_of_surface_sites() instead of inline X-atom count

rwest
and
claude
committed
adds transport note to each species, not just in annotated yaml to match ck2yaml

djlucey
authored and
rwest
committed
Restore verbose gate on transport notes; strip them from ck2yaml non-annotated file

rwest
and
claude
committed
separates gas reactions and surface reactions to match ck2yaml

djlucey
authored and
rwest
committed
adds 'state' to gas and surface phases to match ck2yaml

djlucey
authored and
rwest
committed
tests for entries and fields that are expected from ck2yaml and compares cantera2 writer to ck2yaml as is done for cantera1

djlucey
authored and
rwest
committed
fix tests to match actual verbose-gated transport note and sites>1 behaviour

rwest
and
claude
committed
yaml_fix generated recent files for comparison mainTest

djlucey
authored and
rwest
committed
remove committed golden YAML files; gitignore from_main_test.yaml

rwest
and
claude
committed
Create yaml_writer_data subdirs before copying test artifacts

rwest
and
claude
committed
Trim Cantera YAML and Chemkin elements blocks to elements in use

rwest
and
claude
committed
Wipe stale Cantera/Chemkin output dirs at job startup

rwest
and
claude
committed

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Fixes to RMG Cantera yaml writers to better match ck2yaml#2947

Fixes to RMG Cantera yaml writers to better match ck2yaml#2947
djlucey wants to merge 16 commits into
mainfrom
yaml_fix

Commits on May 15, 2026

Use eigh for moment-of-inertia diagonalization

Fix to_cantera() to use equation string, avoiding Cantera third-body misidentification

[yaml_cantera2] Use full elements list, like in antera1 method

counts surface sites and assigns the corresponding field

use mol.number_of_surface_sites() instead of inline X-atom count

adds transport note to each species, not just in annotated yaml to match ck2yaml

Restore verbose gate on transport notes; strip them from ck2yaml non-annotated file

separates gas reactions and surface reactions to match ck2yaml

adds 'state' to gas and surface phases to match ck2yaml

tests for entries and fields that are expected from ck2yaml and compares cantera2 writer to ck2yaml as is done for cantera1

fix tests to match actual verbose-gated transport note and sites>1 behaviour

yaml_fix generated recent files for comparison mainTest

remove committed golden YAML files; gitignore from_main_test.yaml

Create yaml_writer_data subdirs before copying test artifacts

Trim Cantera YAML and Chemkin elements blocks to elements in use

Wipe stale Cantera/Chemkin output dirs at job startup