Skip to content
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

Jump to bottom

update cantera version to remove need for x86 emulation on arm mac #2751

Open
wants to merge 8 commits into
base: py39/juliacall-fix
Choose a base branch
from
Open

update cantera version to remove need for x86 emulation on arm mac #2751

wants to merge 8 commits into from

Conversation

JacksonBurns
Copy link
Contributor

WIP

would resolve #2676

@JacksonBurns JacksonBurns mentioned this pull request Jan 22, 2025
Closed
@JacksonBurns
Copy link
Contributor Author

I am using this script to change our CTI blocks into YAML:

from cantera.cti2yaml import convert

convert(text="""species(name=u'Ar',
        atoms='Ar:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
                       4.37967000E+00]),
                NASA([1000.00, 6000.00],
                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
                       4.37967000E+00])),
        transport=gas_transport(geom='atom',
                                diam=3.33,
                                well_depth=136.501,
                                dipole=2.0,
                                polar=1.0,
                                rot_relax=15.0))""",
                                output_name="temp_yaml.yaml"
         )

@JacksonBurns JacksonBurns linked an issue Jan 22, 2025 that may be closed by this pull request
We should replace cantera.Species.fromCti() calls with cantera.Species.from_yaml() calls #2676
Open
2 tasks
@JacksonBurns
Copy link
Contributor Author

Here are the other errors which must be resolved:

 FAILED test/rmgpy/reactionTest.py::TestReactionToCantera::test_pdep_arrhenius - AttributeError: 'cantera.reaction.Reaction' object has no attribute 'rates'
FAILED test/rmgpy/reactionTest.py::TestReactionToCantera::test_multi_pdep_arrhenius - AttributeError: 'cantera.reaction.Reaction' object has no attribute 'rates'
FAILED test/rmgpy/reactionTest.py::TestReactionToCantera::test_falloff - AttributeError: module 'cantera' has no attribute 'FalloffReaction'
FAILED test/rmgpy/speciesTest.py::TestSpecies::test_cantera - cantera._utils.CanteraError: 
*******************************************************************************
InputFileError thrown by AnyMap::operator[]:
Error on line 1 of input string:
Key 'composition' not found.
Existing keys: species, date, generator, cantera-version, description
|  Line |
>     1 > 
          ^
|     2 | description: |-
|     3 |   Argon
|     4 | 
*******************************************************************************
FAILED test/rmgpy/transportDataTest.py::TestTransportData::test_to_cantera - AttributeError: type object 'cantera.thermo.Species' has no attribute 'fromCti'
ERROR test/rmgpy/tools/canteramodelTest.py::RMGToCanteraTest::test_species_conversion - AttributeError: module 'cantera' has no attribute 'FalloffReaction'
ERROR test/rmgpy/tools/canteramodelTest.py::RMGToCanteraTest::test_reaction_conversion - AttributeError: module 'cantera' has no attribute 'FalloffReaction'
ERROR test/rmgpy/tools/canteramodelTest.py::RMGToCanteraTest::test_surface_species_conversion - AttributeError: module 'cantera' has no attribute 'FalloffReaction'
ERROR test/rmgpy/tools/canteramodelTest.py::RMGToCanteraTest::test_surface_reaction_conversion - AttributeError: module 'cantera' has no attribute 'FalloffReaction'

@JacksonBurns
Copy link
Contributor Author

FalloffReaction has been merged with Reaction: https://cantera.org/3.0/doxygen/html/da/d58/deprecated.html#_deprecated000043

@JacksonBurns JacksonBurns force-pushed the py39/cantera3 branch 2 times, most recently from fddd38d to 206d426 Compare January 23, 2025 16:41
@JacksonBurns JacksonBurns changed the base branch from feat/py39_rebase-julia_fix to py39/juliacall-fix January 25, 2025 21:53
@JacksonBurns JacksonBurns force-pushed the py39/cantera3 branch 2 times, most recently from ee73300 to 33bd6f2 Compare January 26, 2025 02:20
JacksonBurns and others added 4 commits January 28, 2025 12:51
@JacksonBurns
run build-and-test on ARM Mac natively
5c549e0
@JacksonBurns
cantera 3 updates
343b65a
@JacksonBurns
collider is never None - must change test (See ext)
1ef5f94 
passing an empty dict for third_body results in the attribute being None, but we need it to just be an unpopulated ThirdBody to indicate that the Reaction is a third body reaction
@JacksonBurns
efficiencies attribute has moved
8464e20
@JacksonBurns
no space between SITE and SDEN
f8819ef 
it seems that Cantera 3 seems to be a little bit pickier about the syntax for chemkin files
@JacksonBurns
exactly one space (?)
39f3124
@JacksonBurns
Copy link
Contributor Author

SITE specification: http://www.cvd.louisville.edu/Course/Chemical%20Vapour%20Deposition/Manuals/chemkin/chemkin11surfacechemkin.pdf page 52

@JacksonBurns JacksonBurns mentioned this pull request Jan 29, 2025
Open
@JacksonBurns
possible workaround
ea0b252 
 - cantera3 can only read if there is a name
 - rmg can't read if there is a name
 - update rmg to ignore the name
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

We should replace cantera.Species.fromCti() calls with cantera.Species.from_yaml() calls
1 participant
@JacksonBurns