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Update Is_Photolysis tags in species_database.yml to be consistent with Cloud-J file FJX_j2j.dat #2457

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merged 3 commits into from
Sep 13, 2024

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yantosca
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@yantosca yantosca commented Sep 10, 2024

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Name: Bob Yantosca
Institution: Harvard + GCST

Describe the update

This is the companion PR to #2456. We have edited the run/shared/species_database.yml file so that species having a photolysis reaction in KPP/fullchem/fullchem.eqn will be tagged with Is_Photolysis: true.

Added

  • Added Is_Photolysis: true tags to APINP, AROMCHO, BPINOOH, BPINP, C96O2H, H2O, HO2, LIMAL, LIMO3H, PINAL, PINONIC, SO2 in species_database.yml

Changed

  • Moved PINO3H to be in alphabetical order in species_database.yml

Removed

  • Removed Is_Photolysis: true tags from APINN, AROMPN, BPINN, BPINON, C96N, CHCl3, HC5A, LIMN, LIMNB, LIMPAN, MEKPN, MPAN, PHAN, PIN, PINPAN in species_database.yml

Expected changes

This should not change the benchmark results. However, Is_Photolysis: true determines which species are included in the JValues collection when using the JVal_?JVN? wildcard. Therefore, the GEOSChem.JValues* diagnostic files produced by should no longer include species that aren't photolyzed.

Related Github Issue

Tagging @msulprizio @lizziel @ktravis213 @kelvinhb

@yantosca yantosca added topic: Configuration Files Related to GEOS-Chem configuration files topic: Chemical Mechanisms Related to KPP and/or GEOS-Chem chemistry mechanisms category: Bug Fix Fixes a previously-reported bug topic: Photolysis Related to photolyis rate computations labels Sep 10, 2024
@yantosca yantosca added this to the 14.5.0 milestone Sep 10, 2024
@yantosca yantosca self-assigned this Sep 10, 2024
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@kelvinhb @ktravis213: Should we remove CF3I and H12O2 from the FJX_j2j.dat file? Those aren't included in the fullchem mechanism. That would mean we would have to renumber the photo rxns.

run/shared/species_database.yml
- Added "Is_Photolysis: true" to the following entries:
    APINP, AROMCHO, BPINOOH, BPINP, C96O2H, H2O, HO2, LIMAL,
    LIMO2H, LIMO3H, PINAL, PINO3H, PINONIC, SO2
- Removed "Is_Photolysis: true" from the following entries:
    APINN, AROMPN, BPINN, BPINON, C96N, CHCl3, HC5A, LIMN,
    LIMNB, LIMPAN, MEKPN, MPAN, PHAN, PIN, PINPAN
- Moved PINO3H to be in alphabetical order.

Signed-off-by: Bob Yantosca <[email protected]>
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Integration tests are running

run/GCHP/HISTORY.rc.templates/HISTORY.rc.fullchem
- Updated "Jval_" entries to use only the proper photolysis species

CHANGELOG.md
- Updated accordingly

Signed-off-by: Bob Yantosca <[email protected]>
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All GCHP integration tests passed:

==============================================================================
GCHP: Execution Test Results

CodeDir       : 9767068 GEOS-Chem submod update: Merge PR #2452 (Reorder photo rxns for PNs, ANs)
MAPL          : 231d53c Merge pull request #36 from geoschem/feature/improve_hflux_regridding
GMAO_Shared   : 4ddb3ec Merge pull request #2 from geoschem/feature/mapl-upgrade
ESMA_cmake    : ad5deba Added ecbuild as a submodule of ESMA_cmake
gFTL-shared   : 4b82492 Merge branch 'upstream_v1.5.0' into feature/v1.5.0
FMS           : 259759d Merge pull request #3 from geoschem/feature/update_gmao_libs
FVdycoreCubed : af42462 Merge PR #8 (Add PLEadv diagnostic for offline advection in GCHP)
geos-chem     : 25332d38c Updated J-value entries in GCHP HISTORY.rc.fullchem file
HEMCO         : d0d5fca PR #285 post-merge fix: Update CHANGELOG.md
yaFyaml       : 19afe50 Merge branch 'upstream_v1.0.4' into feature/v1.0.4
pFlogger      : 2c4b724 Merge branch 'upstream_v1.9.1' into feature/v1.9.1
Cloud-J       : 6bf4a36 Merge pull request #26 from geoschem/feature/define_max_rather_than_exact_num_jvalues
HETP          : 2a99b24 Merge pull request #2 from geoschem/bugfix/initialize_local_variables

Number of execution tests: 12

Submitted as SLURM job: 46681728
==============================================================================

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%  All execution tests passed!  %%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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All GEOS-Chem Classic integration tests passed:

==============================================================================
GEOS-Chem Classic: Execution Test Results

CodeDir   : b577abe GEOS-Chem submod update: Merge PR #2452 (Reorder photo rxns for PNs, ANs)
GEOS-Chem : 25332d38c Updated J-value entries in GCHP HISTORY.rc.fullchem file
HEMCO     : d0d5fca PR #285 post-merge fix: Update CHANGELOG.md
Cloud-J   : 6bf4a36 Merge pull request #26 from geoschem/feature/define_max_rather_than_exact_num_jvalues
HETP      : 2a99b24 Merge pull request #2 from geoschem/bugfix/initialize_local_variables

Using 24 OpenMP threads
Number of execution tests: 30

Submitted as SLURM job: 46681436
==============================================================================

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%  All execution tests passed!  %%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

@yantosca yantosca marked this pull request as ready for review September 12, 2024 17:45
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I have recommended changes in the CHANGELOG.md. I think in general, we only want to list updates there that are different from the previous release (i.e. not things that have been fixed to address issues brought in during 14.5.0 development).

CHANGELOG.md
- Consolidate species that were added in Travis et al 2024 into
  a single note under "Added"

Signed-off-by: Bob Yantosca <[email protected]>
@yantosca yantosca requested review from msulprizio and removed request for lizziel September 12, 2024 19:47
@yantosca yantosca merged commit cd03660 into dev/14.5.0 Sep 13, 2024
@yantosca yantosca deleted the bugfix/update-is-photolysis-tags-in-spcdb branch September 13, 2024 14:05
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category: Bug Fix Fixes a previously-reported bug topic: Chemical Mechanisms Related to KPP and/or GEOS-Chem chemistry mechanisms topic: Configuration Files Related to GEOS-Chem configuration files topic: Photolysis Related to photolyis rate computations
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