config.toml

[general]
model = "gpt-4o-mini"
workflow = "single_agent"
output = "state"
structured = false
report = false
thread = 1
recursion_limit = 20
human_supervised = false
verbose = false

[logging]
level = "WARNING"
file = "./chemgraph.log"
console = true
format = "%(asctime)s - %(name)s - %(levelname)s - %(message)s"

[features]
enable_experimental = false
enable_cache = true
cache_dir = "./cache"
cache_expiry = 24

[security]
validate_keys = true
rate_limit = true
max_requests_per_minute = 60

[mcp]
# url = "http://localhost:9003/mcp/"        # For streamable_http transport
# command = ""                               # For stdio transport (full shell command)
# server_name = "ChemGraph General Tools"    # Display name for the MCP connection

[eval]
default_profile = "standard"

[api.openai]
base_url = "https://api.openai.com/v1"
timeout = 30
argo_user = ""

[api.groq]
base_url = "https://api.groq.com/openai/v1"
timeout = 30

[api.anthropic]
base_url = "https://api.anthropic.com"
timeout = 30

[api.google]
base_url = "https://generativelanguage.googleapis.com/v1beta"
timeout = 30

[api.alcf]
base_url = "https://inference-api.alcf.anl.gov/resource_server/sophia/vllm/v1"
timeout = 30

[api.local]
base_url = "http://localhost:11434"
timeout = 60

[chemistry.optimization]
method = "BFGS"
fmax = 0.05
steps = 200

[chemistry.frequencies]
displacement = 0.01
nprocs = 1

[chemistry.calculators]
default = "mace_mp"
fallback = "emt"

[output.files]
directory = "./chemgraph_output"
pattern = "{timestamp}_{query_hash}"
formats = [ "xyz", "json", "html",]

[output.visualization]
enable_3d = true
viewer = "py3dmol"
dpi = 300

[advanced.agent]
custom_system_prompt = ""
max_memory_tokens = 8000
enable_function_calling = true

[advanced.parallel]
enable_parallel = false
num_workers = 2

[environments.development]
model = "gpt-4o-mini"
verbose = true
enable_cache = false

[environments.production]
model = "gpt-4o"
verbose = false
enable_cache = true
rate_limit = true

[environments.testing]
model = "gpt-4o-mini"
verbose = true
enable_cache = false

[eval.profiles.standard]
workflow_types = [ "single_agent",]
judge_model = "gpt4o"
recursion_limit = 50
structured_output = true
max_queries = 0