Towards merging 8 species and CR developments#2

Merged

trevilo merged 32 commits intomainfrom

first-cleanup

Jun 24, 2025

Commits on Jun 24, 2025

Clean implementation of chemistry.

VioletaKaryofylli
authored and
trevilo
committed
A new scenario should be included with only seven reactions. At the moment, scenario 2 is adjusted to incorporate this change.

VioletaKaryofylli
authored and
trevilo
committed
Scenario 0 and 1 should be checked once more. Scenario 2 seems to work well.

VioletaKaryofylli
authored and
trevilo
committed
Adding the option to select the number of sample.

VioletaKaryofylli
authored and
trevilo
committed
Adding more filtering options related to the interpolation.

VioletaKaryofylli
authored and
trevilo
committed
Small changes for the 7200 samples.

VioletaKaryofylli
authored and
trevilo
committed
Computing the Arrhenius coefficients without using the derivative.

VioletaKaryofylli
authored and
trevilo
committed
Add files via upload

jpb3698
authored and
trevilo
committed
Added 4Species+9Rxn Mechanism

jpb3698
authored and
trevilo
committed
Fix loop syntax
trevilo
committed
Added sampling data and plotting script

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Added exporting data to CSV file

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Added scenario with Nominal Rxn Rates and algorithm for plotting rates

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Added 6-species mechanism

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Fixed Dirichlet BCs on Jacobians and Residuals

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Update all files

Juan Pablo Barberena Valencia
authored and
trevilo
committed
rm unnecessary if statement
trevilo
committed
Revert changes to scenario 0 (so that regression test makes sense)
trevilo
committed
mv Violeta's version of psaapPropertiesTestArm
trevilo
committed
replace psaapPropertiesTestArm
trevilo
committed
make scenario 2 consistent with what it was historically
trevilo
committed
update to standarized scenario interface
trevilo
committed
Added regression test script

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Fixing scenarios

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Added 6-Species Nominal Rate Files

Juan Pablo Barberena Valencia
authored and
trevilo
committed
Replace reference solution for 6 species test
trevilo
committed
Fix number of variables for diff in 6 species test
trevilo
committed
Einstein only for electrons
trevilo
committed
be more agressive with Newton solve on 6 species test
trevilo
committed
delete tmp test dir when 6 species test passes
trevilo
committed
Add 6 species test to automated regression
trevilo
committed
Add h5py to test environment
trevilo
committed

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Towards merging 8 species and CR developments#2

Towards merging 8 species and CR developments#2
trevilo merged 32 commits intomainfrom
first-cleanup

Commits on Jun 24, 2025

Clean implementation of chemistry.

A new scenario should be included with only seven reactions. At the moment, scenario 2 is adjusted to incorporate this change.

Scenario 0 and 1 should be checked once more. Scenario 2 seems to work well.

Adding the option to select the number of sample.

Adding more filtering options related to the interpolation.

Small changes for the 7200 samples.

Computing the Arrhenius coefficients without using the derivative.

Add files via upload

Added 4Species+9Rxn Mechanism

Fix loop syntax

Added sampling data and plotting script

Added exporting data to CSV file

Added scenario with Nominal Rxn Rates and algorithm for plotting rates

Added 6-species mechanism

Fixed Dirichlet BCs on Jacobians and Residuals

Update all files

rm unnecessary if statement

Revert changes to scenario 0 (so that regression test makes sense)

mv Violeta's version of psaapPropertiesTestArm

replace psaapPropertiesTestArm

make scenario 2 consistent with what it was historically

update to standarized scenario interface

Added regression test script

Fixing scenarios

Added 6-Species Nominal Rate Files

Replace reference solution for 6 species test

Fix number of variables for diff in 6 species test

Einstein only for electrons

be more agressive with Newton solve on 6 species test

delete tmp test dir when 6 species test passes

Add 6 species test to automated regression

Add h5py to test environment