illinois-ceesd / mirgecom

MIRGE-Com is the workhorse simulation application for the Center for Exascale-Enabled Scramjet Design at the University of Illinois.
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Mixture EOS and chemistry updates + three-body reactions fix #990

Closed tulioricci closed 7 months ago

tulioricci commented 8 months ago

Pyrometheus had bugs in entropy and three-body reactions, yielding wrong reaction rates. Need to point to https://github.com/pyrometheus/pyrometheus/pull/76 as the pyrometheus branch. Apparently, no more issues with #945

Update/organize test_eos, including different kinds of reactor that yield fixed pressure or fixed density. The latter exercises (formerly missing) pressure-dependent terms in the reactions.

Simplify documentation in eos.py by using annotations.

Complains about cv argument in gas_const following https://github.com/illinois-ceesd/mirgecom/pull/970#discussion_r1394508049 .

Remove deprecated functions in thermochemistry. Add an option in thermochemistry to compute temperature without Newton iteration for constant cp/cv/gamma,with the respective test in test_eos. Includes constant gamma mechanism by MikeA.

Moves mix-avg transport test from test_eos.py to the new file test_transport.py

Depends on https://github.com/illinois-ceesd/drivers_y3-prediction/pull/53

Questions for the review:

anderson2981 commented 8 months ago

I think it should be fine, only minor changes to what I"m doing to support the api changes.