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tdpham2
commented
Apr 27, 2026
tdpham2
commented
- Update report_tools to use output JSON from run_ase, instead of having to make a large input JSON dict.
- Fix UI not displaying molecular structure.
Split the monolithic 2,109-line app.py into 12 focused modules organized by responsibility. Use _pages/ (underscore prefix) to prevent Streamlit's auto-discovery from creating phantom sidebar entries. No behavior changes -- pure code reorganization.
Return descriptive error strings instead of raising exceptions so the agent can retry with corrected parameters. Replace hardcoded 18-element maps with ase.data.chemical_symbols to support all elements.
- Use draft-copy pattern in configuration page to prevent widget mutations - Remove @st.cache_resource to avoid caching failed agent initializations - Copy message list to prevent duplication on Streamlit reruns - Use deterministic widget keys instead of uuid4 to preserve user selections - Capture agent reference eagerly in lambda for thread safety - Add API key security warning for shared deployments - Update combustion example query to specify mace_mp calculator
- Add ALCF tab (base URL, timeout) and access token input to Configuration page - Integrate SessionStore for auto-saving conversations to ~/.chemgraph/sessions.db - Add session sidebar with list, load, delete, and new chat controls - Add session_utils.py for message format conversion between UI and SessionStore
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