LICENSE
README.md
pyproject.toml
src/chemgraph/__init__.py
src/chemgraph.egg-info/PKG-INFO
src/chemgraph.egg-info/SOURCES.txt
src/chemgraph.egg-info/dependency_links.txt
src/chemgraph.egg-info/entry_points.txt
src/chemgraph.egg-info/requires.txt
src/chemgraph.egg-info/top_level.txt
src/chemgraph/academy/__init__.py
src/chemgraph/academy/campaigns/__init__.py
src/chemgraph/academy/campaigns/example-002-mace-ensemble-screening/campaign.jsonc
src/chemgraph/academy/campaigns/example-002-mace-ensemble-screening/lm_config.json
src/chemgraph/academy/campaigns/example-002-mace-ensemble-screening/data/mace_screening_20_smiles.json
src/chemgraph/academy/campaigns/example-002-mace-ensemble-screening/prompt_profiles/default.json
src/chemgraph/academy/core/__init__.py
src/chemgraph/academy/core/agent.py
src/chemgraph/academy/core/campaign.py
src/chemgraph/academy/core/peer_protocol.py
src/chemgraph/academy/core/prompt.py
src/chemgraph/academy/core/tools.py
src/chemgraph/academy/core/turn.py
src/chemgraph/academy/dashboard/__init__.py
src/chemgraph/academy/dashboard/__main__.py
src/chemgraph/academy/dashboard/server.py
src/chemgraph/academy/dashboard/static/app.js
src/chemgraph/academy/dashboard/static/index.html
src/chemgraph/academy/observability/__init__.py
src/chemgraph/academy/observability/event_log.py
src/chemgraph/academy/observability/run_artifacts.py
src/chemgraph/academy/observability/run_files.py
src/chemgraph/academy/runtime/__init__.py
src/chemgraph/academy/runtime/compute_launcher.py
src/chemgraph/academy/runtime/daemon.py
src/chemgraph/academy/runtime/dashboard_launcher.py
src/chemgraph/academy/runtime/exchange.py
src/chemgraph/academy/runtime/mcp_supervisor.py
src/chemgraph/academy/runtime/mpi.py
src/chemgraph/academy/runtime/registration.py
src/chemgraph/academy/runtime/profiles/__init__.py
src/chemgraph/academy/runtime/profiles/aurora.template.json
src/chemgraph/academy/runtime/profiles/polaris.template.json
src/chemgraph/academy/runtime/profiles/system.py
src/chemgraph/academy/runtime/templates/__init__.py
src/chemgraph/academy/runtime/templates/compute_wrapper.sh.tmpl
src/chemgraph/academy/runtime/templates/rsync_loop.sh
src/chemgraph/academy/runtime/templates/start_relay.sh
src/chemgraph/academy/runtime/templates/uan_http_relay.py
src/chemgraph/agent/events.py
src/chemgraph/agent/llm_agent.py
src/chemgraph/agent/turn.py
src/chemgraph/cli/__init__.py
src/chemgraph/cli/commands.py
src/chemgraph/cli/formatting.py
src/chemgraph/cli/main.py
src/chemgraph/cli/mcp_utils.py
src/chemgraph/cli/trace.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/execution/__init__.py
src/chemgraph/execution/base.py
src/chemgraph/execution/config.py
src/chemgraph/execution/ensemble_launcher_backend.py
src/chemgraph/execution/globus_compute_backend.py
src/chemgraph/execution/globus_transfer.py
src/chemgraph/execution/job_tracker.py
src/chemgraph/execution/local_backend.py
src/chemgraph/execution/parsl_backend.py
src/chemgraph/execution/utils.py
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_mcp.py
src/chemgraph/graphs/single_agent_xanes.py
src/chemgraph/hpc_configs/__init__.py
src/chemgraph/hpc_configs/aurora_parsl.py
src/chemgraph/hpc_configs/crux_parsl.py
src/chemgraph/hpc_configs/loader.py
src/chemgraph/hpc_configs/local_parsl.py
src/chemgraph/hpc_configs/polaris_parsl.py
src/chemgraph/mcp/__init__.py
src/chemgraph/mcp/ase_mcp_hpc.py
src/chemgraph/mcp/cg_fastmcp.py
src/chemgraph/mcp/data_analysis_mcp.py
src/chemgraph/mcp/graspa_mcp_hpc.py
src/chemgraph/mcp/graspa_mcp_parsl.py
src/chemgraph/mcp/hpc_misc_mcp.py
src/chemgraph/mcp/job_tools.py
src/chemgraph/mcp/mace_mcp_hpc.py
src/chemgraph/mcp/mace_mcp_parsl.py
src/chemgraph/mcp/mcp_tools.py
src/chemgraph/mcp/server_utils.py
src/chemgraph/mcp/transfer_tools.py
src/chemgraph/mcp/xanes_mcp_hpc.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/settings.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/mace_parsl_schema.py
src/chemgraph/schemas/multi_agent_response.py
src/chemgraph/schemas/xanes_schema.py
src/chemgraph/schemas/calculators/__init__.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_core.py
src/chemgraph/tools/ase_tools.py
src/chemgraph/tools/cheminformatics_core.py
src/chemgraph/tools/cheminformatics_tools.py
src/chemgraph/tools/generic_tools.py
src/chemgraph/tools/graspa_core.py
src/chemgraph/tools/graspa_tools.py
src/chemgraph/tools/parsl_tools.py
src/chemgraph/tools/rag_tools.py
src/chemgraph/tools/report_tools.py
src/chemgraph/tools/xanes_core.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/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_academy_campaign.py
tests/test_academy_compute_launcher.py
tests/test_academy_dashboard.py
tests/test_academy_dashboard_launcher.py
tests/test_academy_exchange_registration.py
tests/test_academy_mcp_supervisor.py
tests/test_academy_payloads.py
tests/test_academy_reasoning_phase2.py
tests/test_agent_logging.py
tests/test_agent_session.py
tests/test_ase_input_path_resolution.py
tests/test_calculators.py
tests/test_execution.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_human_interrupt.py
tests/test_job_tracker.py
tests/test_job_tracker_hardening.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_openai_model_normalization.py
tests/test_package_metadata.py
tests/test_planner_agent_fallback.py
tests/test_report.py
tests/test_run_agent.py
tests/test_single_agent_routing.py
tests/test_tool_adapter_validation.py
tests/test_tools.py
tests/test_turn_executed_tools.py
tests/test_ui_main_interface.py