Skip to content

Add CanteraWriter #2870

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
alongd wants to merge 19 commits into from
Closed

Add CanteraWriter #2870

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
19 commits
Select commit Hold shift + click to select a range
0db9fe7
Env: up Cantera to >= 3.0
alongd Dec 13, 2025
9a25eec
Tests: use Cantera from YAML in species test
alongd Dec 22, 2025
2a4ff60
Remove unused imports from main
alongd Jan 9, 2026
33da8f2
Tests: Adaptations to main test
alongd Jan 9, 2026
28d57e0
Fix Reaction ct conversions
alongd Jan 9, 2026
4ba33d3
Tests: Reaction tests modifications
alongd Jan 9, 2026
77c9be8
Added ct_reaction.third_body before calling efficiencies in falloff
alongd Jan 9, 2026
f77899f
Update canteramodel
alongd Jan 9, 2026
7b7c99e
Tests: Update canteramodel and transportData tests
alongd Jan 9, 2026
ae08548
Fix: Set default surface name for compatibility with Cantera 3.1
rwest Feb 12, 2026
ed3c692
Add surface site names in example chemkin files.
rwest Feb 12, 2026
240d474
Allow chemkin parser to read SITE/SURF1/ type definitions.
rwest Feb 12, 2026
4702f76
Add Cantera 3.0 dependency check to utilities.py
rwest Feb 12, 2026
6991b78
Fix surface phase loading in Cantera model converter
rwest Feb 12, 2026
93b2946
Reminder (to copilot) to rebuild cython files.
rwest Feb 12, 2026
008ff38
Added a Cantera writer module
alongd Dec 13, 2025
c133f8e
Attach the CanteraWriter instead of using ck2yaml
alongd Jan 9, 2026
27277ff
Tests: Cantera writer
alongd Dec 13, 2025
5908b58
Add surface chemistry support to Cantera YAML export
alongd Jan 10, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions .github/copilot-instructions.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@ Performance-critical code uses Cython (`.pyx` files) with declaration files (`.p
- Use `cpdef` for methods callable from both Python and Cython
- Use `cimport` for Cython-level imports (e.g., `cimport rmgpy.constants as constants`)
- Register new Cython modules in `setup.py` `ext_modules` list
- Remember to re-compile (e.g. run `make`) after modifying any `.pyx` or `.pxd` files, or if there seem to be weird bugs in them.

## Development Commands
```bash
Expand Down
2 changes: 1 addition & 1 deletion environment.yml
View file
Open in desktop
Copy link
Copy Markdown
Contributor

@JacksonBurns JacksonBurns Feb 11, 2026

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

@rwest I think you will need to pin to cantera>=3.2.0 specficically. When I tried to upgrade to 3.1 (here: #2751) I ran into a bug with reading Chemkin files in our regression tests, see: Cantera/cantera#1845. Cantera quickly resolved it, and released the fix in 3.2 (see Bugs fixed: https://github.com/Cantera/cantera/releases/tag/v3.2.0)

Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,7 @@ dependencies:

# external software tools for chemistry
- conda-forge::coolprop
- conda-forge::cantera =2.6
- conda-forge::cantera >=3.0
- conda-forge::mopac
# see https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2639#issuecomment-2050292972
- conda-forge::cclib >=1.6.3,<1.9
Expand Down
Loading
Loading