Skip to content

Prepare FAIRChem Hydra entry points for Hydra 1.4 - #2164

Open
frostedoyster with Copilot wants to merge 2 commits into
mainfrom
copilot/prepare-fairchem-for-hydra-1-4
Open

Prepare FAIRChem Hydra entry points for Hydra 1.4#2164
frostedoyster with Copilot wants to merge 2 commits into
mainfrom
copilot/prepare-fairchem-for-hydra-1-4

Conversation

Copilot AI commented Aug 13, 2026

Copy link
Copy Markdown

Hydra 1.4 deprecates legacy version_base values and tightens config filename handling, which breaks FAIRChem’s primary CLI startup path and risks unbounded dependency resolution. This PR updates Hydra compatibility in fairchem-core and adds focused coverage for Hydra composition/startup paths that previously had no direct tests.

  • Hydra compatibility in core CLI

    • Updated src/fairchem/core/_cli.py to use version_base="1.3" (from "1.1").
    • Preserved existing .yml user configs under Hydra 1.4 by composing from a temporary .yaml copy when needed.
  • Dependency floor for upcoming Hydra release

    • Updated packages/fairchem-core/pyproject.toml:
      • hydra-corehydra-core>=1.3
  • Hydra-path coverage added where missing

    • Added tests/core/scripts/test_sweep_inference_benchmark.py to validate load_config() composition and JobConfig initialization.
    • Extended tests/lammps/test_lammps_fc.py with a Hydra entrypoint startup test for lammps_fc.main() using lightweight mocking of runtime LAMMPS execution.
# src/fairchem/core/_cli.py
with hydra.initialize_config_dir(config_directory, version_base="1.3"):
    cfg = hydra.compose(config_name=config_name, overrides=overrides_args)

# For legacy .yml configs under Hydra 1.4:
# write temp <name>.yaml and compose from that file

@meta-cla meta-cla Bot added the cla signed label Aug 13, 2026
Copilot AI linked an issue Aug 13, 2026 that may be closed by this pull request
Co-authored-by: frostedoyster <98903385+frostedoyster@users.noreply.github.com>
Copilot AI changed the title [WIP] Prepare FAIRChem for Hydra 1.4 compatibility Prepare FAIRChem Hydra entry points for Hydra 1.4 Aug 13, 2026
Copilot AI requested a review from frostedoyster August 13, 2026 19:03
@frostedoyster frostedoyster added no-op minor Minor version release enhancement New feature or request labels Aug 13, 2026
@frostedoyster
frostedoyster marked this pull request as ready for review August 13, 2026 23:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

cla signed enhancement New feature or request minor Minor version release no-op

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Prepare FAIRChem for Hydra 1.4

2 participants