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Direct port of MESA from Fortran to C++ in TChem #35

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@odiazib odiazib commented May 31, 2024 •
edited by zdaq12
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Resolves #30 , #29 , #24, #23

MESA

  • calculate_XT: sulfate ratio
  • step 1: check is water activity is below CRH (hardcoded to 0.35)
  • step 2: check for supersaturation/metastable state
    • adjust_solid_aerosol
    • adjust_liquid_aerosol
    • do_full_deliquescence
    • compute_activities
    • aerosol_water
  • step 3: diagnose MDRH
    • adjust_solid_aerosol
  • step 4: final step proceeding means sub-saturated or mixed-phase
    • do_full_deliquescence
    • MESA_PTC

Code fixes

  • move MTEM parameters/arrays to default constructor for constant data
  • remove view types from inside kokkos functions
    • compute_activities
    • aerosol_water

odiazib and others added 30 commits May 29, 2024 13:45
@odiazib
tchem - save
4efe607
@odiazib
TChem-atm - Saving changes. Code may not compile.
ab28c32
@jcurtis2 @odiazib
Add docker file (#12)
0610e2f 
* add dockerfile

* change TCHEM_ATM_INSTALL_TEST_PATH to unit-tests

* attempt at using dockerfile in CI workflow

* edit path

* Minor edits
@odiazib @csafta @mjschmidt271
Oscar/documentation (#25)
1b870d2 
* tchem-atm : documentations.

* tchem-atm - documentation

* tchem-atm - save documentations.

* tchem - save documentation

* tchem-atm - saving examples.

* tchem-atm - save sand report of QTI.

* tchem - documentation.

* tchem- fixing typos and other errors.

* tchem - description of TChem-atm

* tchem-atm - fixing grammatical errors in docs.

* tchem-atm - fixing typos.

* tchem-atm - fixing typos.

* save, minor edits

* more

* save

* save

* tchem - save sand report.

* tchem - save

* tchem-atm - save sand report.

* tchem-atm - save

* tchem - save

* tchem-atm - save

* tchem-atm -save

* tchem-atm - save

* tchem-atm -save

* tchem - update sand report No

* mike edits to docs (#28)

Co-authored-by: Michael J Schmidt <[email protected]>

---------

Co-authored-by: Cosmin Safta <[email protected]>
Co-authored-by: Michael J Schmidt <[email protected]>
@odiazib
tchem-atm -adding kokkos-kernels as tpl.
0ab6077
@odiazib
tchem-atm - updating scripts.
3ba0b41
@odiazib
tchem-atm - Option to enable the Kokkos Kernels library.
33cb1d5
@odiazib
tchem-atm - Batched GEMM example using tines and kokkos-kernels.
e2f3b67
@odiazib
tchem-atm - Adding kokkos-kernels to Dockerfile.
bee496e
@odiazib
tchem-atm - Disable tests and examples in kokkos-kernels.
0445c9e
@odiazib
tchem -atm 1. Using GEMM team version of Tine in TChem-atm example.
0ca24e9 
           2. Using Tines branch with kokkos version 4.2.00
@odiazib
tchem-atm : Check if the number of photo reactions is greater than
2cc80a1 
zero.
@odiazib
tchem-atm -Using rank instead of Rank.
046a55f
@odiazib
tchem-atm - Checking the number of photo reactions.
4dd11ed
@odiazib
tchem-atm - Checking number of external sources.
a2bde18
@odiazib
tchem-atm - Removing one line from Dockerfile.
8c09f15
@odiazib
tchem-atm - disable some of the kokkkos-kernels options.
57c6037
@odiazib
tchem-atm - j4 for kokkos-kernels.
de11596
@odiazib
tchem-atm - Updating build_script with kokkos-kernels.
c3b46f4
@odiazib
tchem-atm - Adding a build type to the build script.
4ba4bf4
@odiazib
tchem-atm - BUILD_TYPE in Tines.
e0fd0e6
@odiazib
Tchem-atm - updating Tines with sacado.
489d942
@odiazib
TChem - Fixing unit test for GPU.
2ade273
@odiazib
TChem-atm - code compiles.
deb2930
@zdaq12
ZSR scaffolding for activity computation
f92183b
@zdaq12
adding ZSR calculation based on liquid phase electrolytes
c42b5f8
@zdaq12
opt for generalized aerosol water function
5907ca3
@zdaq12
compute anion/cation molalities
d9d2d88
@zdaq12
add liquid-liquid equil. constant computation
3ec3e3e
@zdaq12
move local variables; move xmol to local
a7eb8f2
zdaq12 added 20 commits June 12, 2024 13:20
@nriemer nriemer changed the title Oscar/mesa Direct port of MESA from Fortran to C++ in TChem Jul 3, 2024
This was referenced Jul 3, 2024
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odiazib commented Jul 23, 2025

@zdaq12 should we close this PR?

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Improved version of salt fluxes and relative driving forces to determine equilibrium state of solid/liquid constituents

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