CheMPAS

CheMPAS (Chemistry for MPAS) is an ACOM integration pilot that couples MUSICA/MICM atmospheric chemistry to MPAS-Atmosphere on its native unstructured Voronoi mesh. The repository serves as a rapid-prototyping ground for the chemistry coupling: runtime tracer allocation, MUSICA/MICM state transfer, TUV-x photolysis, and idealized chemistry test cases are developed here ahead of any upstream integration.

CheMPAS is decoupled from both MPAS-Dev/MPAS-Model and NCAR/MPAS-Model-ACOM-dev — there is no sync or fork-tracking mechanism. Mature pieces are contributed back to MPAS-Model-ACOM-dev as deliberate, hand-crafted pull requests, which is the staging ground for eventual upstream integration into MPAS-Dev/MPAS-Model.

Upstream Integration Path

CheMPAS does not push its history to MPAS-Model-ACOM-dev. The two repos share ancestry but have no merge or rebase relationship. Integration contributions take the form of focused pull requests that reimplement a mature CheMPAS feature against the current MPAS-Model-ACOM-dev tree.

In practice this means each upstream PR is:

• Scoped to one capability — e.g., runtime tracer allocation, the MUSICA/MICM coupler, or the TUV-x cloud radiator — rather than a bulk port of CheMPAS state.
• Re-derived against the current upstream tree, so the diff is clean against MPAS-Model-ACOM-dev's Registry.xml, build system, and module layout at PR time.
• Backed by the prototype evidence in this repo — test cases, validation runs, and design notes — but not a literal port of every CheMPAS file.

This separation keeps CheMPAS free to iterate quickly while keeping upstream PRs reviewable as standalone changes.

What's Working

The pieces below are demonstrated end-to-end in this repo and are the primary candidates for upstream integration PRs. Each entry points to the code and the relevant deeper documentation.

• Runtime chemistry tracer system — chemistry tracers are removed from Registry.xml and discovered at startup from the active MICM YAML configuration; tracer field arrays are allocated at runtime in the block setup path. Code: src/core_atmosphere/mpas_atm_core_interface.F, src/framework/mpas_block_creator.F.

• MUSICA/MICM coupler — state transfer between MPAS and MICM in mol/m³, unit conversion, and external rate-parameter wiring. Code: src/core_atmosphere/chemistry/musica/mpas_musica.F, src/core_atmosphere/chemistry/mpas_atm_chemistry.F. See docs/musica/MUSICA_INTEGRATION.md.

• TUV-x clear-sky photolysis — j_NO2 computed via the delta-Eddington solver with a from-host wavelength grid (CAM 102-bin grid). See docs/guides/TUVX_INTEGRATION.md.

• TUV-x cloud opacity from host — cloud radiator built from MPAS LWC (tau = 3·LWC·dz / (2·r_eff·ρ_water), SSA = 0.999999, g = 0.85), attached to the TUV-x solver before construction. See docs/guides/TUVX_INTEGRATION.md.

• Idealized chemistry test cases — supercell (with LNOx source), mountain wave, and Jablonowski–Williamson baroclinic wave configurations, all wired for MUSICA tracer transport. See test_cases/ and docs/results/TEST_RUNS.md.

• Chemistry visualization tooling — Python scripts for chemistry tracers, LNOx/O₃ evolution, and chemistry profile plotting (frame selection and time-series modes). See scripts/ and docs/guides/VISUALIZE.md.

Building

CheMPAS builds on macOS (LLVM/flang) and Ubuntu (GCC/gfortran via conda). Both paths use the same preflight script to detect the toolchain and export the required environment.

External dependencies: MPI, NetCDF, PnetCDF, PIO, and (for chemistry) MUSICA-Fortran built with the matching Fortran compiler.

scripts/check_build_env.sh                       # report mode
eval "$(scripts/check_build_env.sh --export)"    # export mode

macOS (LLVM/flang):

eval "$(scripts/check_build_env.sh --export)" && make -j8 llvm \
  CORE=atmosphere PIO="$PIO" NETCDF="$NETCDF" PNETCDF="$PNETCDF" \
  PRECISION=double MUSICA=true

Ubuntu (GCC/gfortran, requires conda activate mpas):

eval "$(scripts/check_build_env.sh --export)" && make -j8 gfortran \
  CORE=atmosphere PIO="$PIO" NETCDF="$NETCDF" PNETCDF="$PNETCDF" \
  PRECISION=double MUSICA=true

Notes:

• PKG_CONFIG_PATH must be present in the same shell invocation as make — the Makefile invokes pkg-config at parse time.
• Do not mix flang and gfortran .mod files; rebuild MUSICA-Fortran with the same compiler as CheMPAS.

See BUILD.md for the full preflight, troubleshooting, and dependency-build notes, and RUN.md for executing test cases.

Code Layout

CheMPAS/
├── src/
│   ├── driver                       -- Standalone driver
│   ├── framework                    -- MPAS framework (pools, fields, I/O, MPI)
│   ├── operators                    -- Mesh operators
│   ├── external                     -- Vendored external dependencies
│   ├── tools/
│   │   ├── registry                 -- Registry.xml parser / code gen
│   │   └── input_gen                -- Stream and namelist generators
│   ├── core_atmosphere/
│   │   ├── dynamics                 -- Dynamical core
│   │   ├── physics                  -- Physics parameterizations
│   │   ├── diagnostics              -- Diagnostic outputs
│   │   └── chemistry/
│   │       ├── mpas_atm_chemistry.F -- Generic chemistry interface
│   │       └── musica/              -- MUSICA/MICM coupler (mpas_musica.F)
│   ├── core_init_atmosphere         -- Initialization / preprocessing core
│   └── core_{ocean,seaice,landice,sw,test}  -- Inherited from upstream MPAS;
│                                              not actively maintained here
├── micm_configs/                    -- MICM YAML mechanism configs
├── test_cases/                      -- Idealized test case configurations
├── default_inputs/                  -- Default streams and namelists
├── scripts/                         -- Visualization and analysis tools
└── docs/                            -- Documentation tree

Documentation

The most relevant docs for evaluating or extracting pieces of this pilot:

Architecture & integration

Document	Description
docs/architecture/ARCHITECTURE.md	System architecture overview
docs/architecture/COMPONENTS.md	Component-level details
docs/musica/MUSICA_INTEGRATION.md	MUSICA/MICM coupling design and implementation
docs/musica/MUSICA_API.md	MUSICA-Fortran API reference
docs/guides/TUVX_INTEGRATION.md	TUV-x photolysis integration and test case

Build, run, and validation

Document	Description
BUILD.md	Build instructions and preflight notes
RUN.md	Running test cases
docs/results/TEST_RUNS.md	Recorded run outcomes and validation evidence
docs/guides/VISUALIZE.md	Chemistry visualization tools

Project context

Document	Description
PURPOSE.md	Pilot motivation and operating approach
AGENTS.md	Development model and review gates

The full topic-organized index lives at docs/README.md, including the imported MPAS user guide chapters.

Development Model

The repository's governance structure is designed to support rapid PR turnaround when coding agent tools are employed. See AGENTS.md and PURPOSE.md.

License

See LICENSE.