eon-schema (shared parameter package)¶

Added in version 2.17.

eon-schema is the single Python home for eOn parameter surfaces used by both eon-akmc and pyeonclient. It is a PyPI split (pip install eon-schema); the conda-forge fat tarball still ships the full monorepo (including this package under packages/eon-schema/ and the authoring Cap’n Proto under schema/).

What it owns¶

Layer	Import	Purpose
L0	`eon_schema.ssot`	Cap’n Proto field graph + catalog (vendored from monorepo `schema/`)
L1	`eon_schema.config`	Full job-config pydantic models (`MainConfig`, `Metatomic`, `Config`, …)
L2	`eon_schema.api`, `eon_schema.fields`	In-process specs (`DimerSpec`, `NebSpec`, enums)
INI	`eon_schema.config.write_ini`, `hydrate_ini`, …	Author / hydrate `config.ini` without eon-akmc

What consumers re-export¶

Package	Re-export	Notes
eon-akmc	`eon.schema` → L1	Sphinx `autopydantic_model:: eon.schema.*` unchanged
pyeonclient	`pyeonclient.models` → L2	Requires `pyeonclient[models]` → `eon-schema>=0.2`

Do not re-author L1 under eon/schema.py or duplicate L2 under pyeonclient/models.py. Those modules are thin shims.

Dependencies¶

eon-akmc hard-depends on eon-schema>=0.2
pyeonclient[models] depends on eon-schema>=0.2
pydantic≥2 is a hard dependency of eon-schema (L1 + L2)

Downstream tooling (e.g. rgpycrumbs) should write and hydrate job configs via eon-schema INI helpers instead of importing full eon-akmc eon.config.ConfigClass. That cutover is tracked in the rgpycrumbs issue tracker, not completed in this tree.

INI helpers¶

from eon_schema.config import (
    MainConfig,
    PotentialConfig,
    DimerConfig,
    write_models_ini,
    hydrate_ini,
    unknown_ini_keys,
    write_ini,
)

write_models_ini(
    "config.ini",
    MainConfig(job="saddle_search"),
    PotentialConfig(potential="lj"),
    DimerConfig(dimer_improved=True),
    validate=True,
)

cfg = hydrate_ini({"Main": {"job": "minimization"}}, base_sections=["Main"])
assert not unknown_ini_keys(cfg)
write_ini("config.ini", cfg)

Covered L0 sections (Main, Potential, Optimizer, Structure Comparison, Process Search) can be key-checked with unknown_ini_keys. Other pot sections (SocketNWChemPot, Metatomic, …) are free-form relative to the Cap’n Proto catalog.

Authoring¶

L0 fields/defaults: edit monorepo schema/eon_params.capnp, run python tools/params_ssot/codegen.py, then ./packages/eon-schema/scripts/sync_ssot_into_package.sh.
L1 models: edit packages/eon-schema/src/eon_schema/config/models.py (keep parity with L0 for covered groups; tests/test_params_ssot.py).
L2 specs: edit packages/eon-schema/src/eon_schema/api/.

Package README and release checklist: ../../../packages/eon-schema/README.md, ../../../packages/eon-schema/PUBLISHING.md.

Fat vs split¶

Artifact	Role
Fat `eon-v*.tar.xz`	conda-forge feedstock; full tree
PyPI `eon-schema`	Shared schema only; independent `0.y.z`
PyPI `eon-akmc` / `pyeonclient`	Depend on / re-export eon-schema

See also Release process (fat vs split table).