LICENSE
README.md
pyproject.toml
src/chemgraph/__init__.py
src/chemgraph/agent/llm_agent.py
src/chemgraph/cli/__init__.py
src/chemgraph/cli/commands.py
src/chemgraph/cli/formatting.py
src/chemgraph/cli/main.py
src/chemgraph/eval/__init__.py
src/chemgraph/eval/cli.py
src/chemgraph/eval/config.py
src/chemgraph/eval/datasets.py
src/chemgraph/eval/llm_judge.py
src/chemgraph/eval/reporter.py
src/chemgraph/eval/runner.py
src/chemgraph/eval/structured_output_judge.py
src/chemgraph/eval/data/ground_truth.json
src/chemgraph/graphs/graspa_agent.py
src/chemgraph/graphs/graspa_mcp.py
src/chemgraph/graphs/mock_agent.py
src/chemgraph/graphs/multi_agent.py
src/chemgraph/graphs/python_relp_agent.py
src/chemgraph/graphs/rag_agent.py
src/chemgraph/graphs/single_agent.py
src/chemgraph/graphs/single_agent_architector.py
src/chemgraph/graphs/single_agent_mcp.py
src/chemgraph/graphs/single_agent_xanes.py
src/chemgraph/hpc_configs/aurora_parsl.py
src/chemgraph/hpc_configs/polaris_parsl.py
src/chemgraph/mcp/data_analysis_mcp.py
src/chemgraph/mcp/graspa_mcp_parsl.py
src/chemgraph/mcp/mace_mcp_parsl.py
src/chemgraph/mcp/mcp_tools.py
src/chemgraph/mcp/server_utils.py
src/chemgraph/mcp/xanes_mcp.py
src/chemgraph/mcp/xanes_mcp_parsl.py
src/chemgraph/memory/__init__.py
src/chemgraph/memory/schemas.py
src/chemgraph/memory/store.py
src/chemgraph/models/__init__.py
src/chemgraph/models/alcf_endpoints.py
src/chemgraph/models/anthropic.py
src/chemgraph/models/gemini.py
src/chemgraph/models/groq.py
src/chemgraph/models/loader.py
src/chemgraph/models/local_model.py
src/chemgraph/models/openai.py
src/chemgraph/models/supported_models.py
src/chemgraph/prompt/claude_prompt.py
src/chemgraph/prompt/graspa_prompt.py
src/chemgraph/prompt/llama_prompt.py
src/chemgraph/prompt/multi_agent_prompt.py
src/chemgraph/prompt/qwen_prompt.py
src/chemgraph/prompt/rag_prompt.py
src/chemgraph/prompt/single_agent_prompt.py
src/chemgraph/prompt/xanes_prompt.py
src/chemgraph/schemas/__init__.py
src/chemgraph/schemas/agent_response.py
src/chemgraph/schemas/ase_input.py
src/chemgraph/schemas/atomsdata.py
src/chemgraph/schemas/graspa_input.py
src/chemgraph/schemas/graspa_schema.py
src/chemgraph/schemas/multi_agent_response.py
src/chemgraph/schemas/xanes_schema.py
src/chemgraph/schemas/calculators/aimnet2_calc.py
src/chemgraph/schemas/calculators/emt_calc.py
src/chemgraph/schemas/calculators/fairchem_calc.py
src/chemgraph/schemas/calculators/mace_calc.py
src/chemgraph/schemas/calculators/mopac_calc.py
src/chemgraph/schemas/calculators/nwchem_calc.py
src/chemgraph/schemas/calculators/orca_calc.py
src/chemgraph/schemas/calculators/psi4_calc.py
src/chemgraph/schemas/calculators/tblite_calc.py
src/chemgraph/state/graspa_state.py
src/chemgraph/state/multi_agent_state.py
src/chemgraph/state/rag_state.py
src/chemgraph/state/state.py
src/chemgraph/tools/__init__.py
src/chemgraph/tools/ase_tools.py
src/chemgraph/tools/cheminformatics_tools.py
src/chemgraph/tools/generic_tools.py
src/chemgraph/tools/graspa_tools.py
src/chemgraph/tools/mcp_helper.py
src/chemgraph/tools/parsl_tools.py
src/chemgraph/tools/rag_tools.py
src/chemgraph/tools/report_tools.py
src/chemgraph/tools/xanes_tools.py
src/chemgraph/tools/files/__init__.py
src/chemgraph/tools/files/template_graspa_sycl/__init__.py
src/chemgraph/utils/__init__.py
src/chemgraph/utils/async_utils.py
src/chemgraph/utils/config_utils.py
src/chemgraph/utils/get_workflow_from_llm.py
src/chemgraph/utils/logging_config.py
src/chemgraph/utils/parsing.py
src/chemgraph/utils/tool_call_eval.py
src/chemgraphagent.egg-info/PKG-INFO
src/chemgraphagent.egg-info/SOURCES.txt
src/chemgraphagent.egg-info/dependency_links.txt
src/chemgraphagent.egg-info/entry_points.txt
src/chemgraphagent.egg-info/requires.txt
src/chemgraphagent.egg-info/top_level.txt
src/ui/__init__.py
src/ui/agent_manager.py
src/ui/app.py
src/ui/branding.py
src/ui/config.py
src/ui/endpoint.py
src/ui/file_utils.py
src/ui/message_utils.py
src/ui/session_utils.py
src/ui/state.py
src/ui/system_info.py
src/ui/visualization.py
src/ui/_pages/__init__.py
src/ui/_pages/about.py
src/ui/_pages/configuration.py
src/ui/_pages/main_interface.py
src/ui/assets/chemgraph-icon.png
src/ui/assets/chemgraph-logo.png
tests/test_agent_logging.py
tests/test_agent_session.py
tests/test_calculators.py
tests/test_faircalc.py
tests/test_graph_constructors.py
tests/test_graphs.py
tests/test_graspa_planner_response.py
tests/test_graspa_tools.py
tests/test_llm_agent.py
tests/test_mace.py
tests/test_mcp.py
tests/test_memory.py
tests/test_multi_agent_response.py
tests/test_planner_agent_fallback.py
tests/test_report.py
tests/test_run_agent.py
tests/test_tools.py