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Dev - #3

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SingletC merged 12 commits into
mainfrom
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Mar 6, 2026
Merged

Dev#3
SingletC merged 12 commits into
mainfrom
dev

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@SingletC

@SingletC SingletC commented Mar 6, 2026

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SingletC added 12 commits March 5, 2026 19:04
… widget UX

- Added .ipynb_checkpoints/ and .playwright-cli/ to .gitignore.
- Introduced CHEMFLOW_API_KEY and CHEMFLOW_BASE_URL environment variable support in the client.
- Updated widget to display a "Thinking harder..." placeholder during processing.
- Enhanced widget styling for better usability and responsiveness.
- Added tests for starting from an empty workspace and generating structures.
- Updated README to include new examples for generating methane with and without a specified box.
- Modified the ChemFlow3DClient to prepare chat requests and handle responses more efficiently.
- Improved the ASE adapter to handle empty atoms and preserve cell and periodic boundary conditions.
- Updated widget to maintain responsiveness during background chat operations.
- Added tests to ensure proper functionality of the ASE adapter and widget behavior under asynchronous conditions.
@SingletC
SingletC merged commit 5414b32 into main Mar 6, 2026
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github-actions Bot commented Mar 6, 2026

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The patch changes the public chat3d signature in a way that breaks existing callers that still pass atoms positionally. That backward-incompatible API regression is enough to treat the patch as incorrect.

Review comment:

  • [P1] Keep atoms positional when making prompt keyword-only — /home/tengcc/actions-runner-chemflow-client/_work/chemflow-client/chemflow-client/src/chemflow_client/client.py:124-127
    Any caller upgrading from the previously documented API will now hit TypeError if it passes the structure positionally, e.g. chat3d(atoms, prompt="...") or chat3d(atoms, "..."). The new generation use case only requires atoms to become optional, not keyword-only, so putting * before both parameters turns this into a breaking change for existing notebooks/scripts in a patch release.

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