LICENSE
README.md
pyproject.toml
src/chemgraph/__init__.py
src/chemgraph/agent/llm_agent.py
src/chemgraph/agent/llm_agent_legacy.py
src/chemgraph/graphs/graspa_agent.py
src/chemgraph/graphs/mock_agent.py
src/chemgraph/graphs/multi_agent.py
src/chemgraph/graphs/python_relp_agent.py
src/chemgraph/graphs/single_agent.py
src/chemgraph/models/__init__.py
src/chemgraph/models/agent_response.py
src/chemgraph/models/ase_input.py
src/chemgraph/models/atomsdata.py
src/chemgraph/models/graspa_input.py
src/chemgraph/models/multi_agent_response.py
src/chemgraph/models/supported_models.py
src/chemgraph/models/calculators/aimnet2_calc.py
src/chemgraph/models/calculators/emt_calc.py
src/chemgraph/models/calculators/fairchem_calc.py
src/chemgraph/models/calculators/mace_calc.py
src/chemgraph/models/calculators/mopac_calc.py
src/chemgraph/models/calculators/nwchem_calc.py
src/chemgraph/models/calculators/orca_calc.py
src/chemgraph/models/calculators/psi4_calc.py
src/chemgraph/models/calculators/tblite_calc.py
src/chemgraph/prompt/claude_prompt.py
src/chemgraph/prompt/llama_prompt.py
src/chemgraph/prompt/multi_agent_prompt.py
src/chemgraph/prompt/qwen_prompt.py
src/chemgraph/prompt/single_agent_prompt.py
src/chemgraph/state/multi_agent_state.py
src/chemgraph/state/state.py
src/chemgraph/tools/__init__.py
src/chemgraph/tools/alcf_loader.py
src/chemgraph/tools/anthropic_loader.py
src/chemgraph/tools/ase_tools.py
src/chemgraph/tools/cheminformatics_tools.py
src/chemgraph/tools/gemini_loader.py
src/chemgraph/tools/generic_tools.py
src/chemgraph/tools/graspa_tools.py
src/chemgraph/tools/groq_loader.py
src/chemgraph/tools/local_model_loader.py
src/chemgraph/tools/openai_loader.py
src/chemgraph/tools/qcengine_tools.py
src/chemgraph/tools/report_tools.py
src/chemgraph/tools/files/__init__.py
src/chemgraph/tools/files/template/__init__.py
src/chemgraph/utils/__init__.py
src/chemgraph/utils/get_workflow_from_llm.py
src/chemgraph/utils/logging_config.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/app.py
src/ui/cli.py
src/ui/config.py
tests/test_calculators.py
tests/test_faircalc.py
tests/test_llm_agent.py
tests/test_report.py
tests/test_tools.py