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Support for TChem in PartMC (gas phase) #198

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Support for TChem in PartMC (gas phase) #198

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@jcurtis2 jcurtis2 commented May 15, 2024

Coupling PartMC and TChem gas phase chemistry:

  • Add TChem library and dependencies to PartMC Makefile
  • Pass configuration data from PartMC to TChem
    • Mechanism and species files: Chemfile
    • Time integration and numerical solver tolerances information (new yaml file required)
  • Create gas_data%names from TChem data kmcd.
  • Mapping between PartMC env_state to TChem state vector
  • Mapping between PartMC gas_state%mix_rat and TChem state vector
  • Construct time stepper to do a single delta t time step

Test cases:

  • Simplified gas mechanism (Chapman cycle)
    • Compare against PartMC-TChem saved output where we know it worked
  • Compare PartMC-TChem against plain TChem.
    • Add simple CB05CL_AE5 test case from TChem.

Other:

  • Dockerfile to build and test PartMC-TChem (currently checks out TChem branch with driver code)
  • Test on GPU
  • Change to system_clock in order to accurately measure the wall clock time for a TChem run.

Other things to investigate:

  • PartMC-TChem compared to PartMC-CAMP
    • Compare against CAMP with tight tolerances.
    • Compare against version of CAMP without clipping.

@mwest1066 mwest1066 changed the title Support for TChem in PartMC Support for TChem in PartMC (gas phase) May 15, 2024
@jcurtis2 jcurtis2 marked this pull request as ready for review September 16, 2024 20:08
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