ChemGraph/config.toml at main · argonne-lcf/ChemGraph · GitHub

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[general]
model = "gemini-2.5-flash"
workflow = "single_agent"
output = "state"
structured = true
report = true
thread = 1
recursion_limit = 20
verbose = false

[logging]
level = "INFO"
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

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

[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.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