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PyThermoCalcDB-NASA

NASA-polynomial thermochemistry for species, reactions, and equilibrium calculations.

🚀 What this library does

  • Computes NASA-7/9 ideal-gas properties: Cp(T), H°(T), S°(T), G°(T)
  • Evaluates reaction thermodynamics and equilibrium constants
  • Works with PyThermoDB/LinkDB data sources while keeping calculation logic separate from data storage
  • Ships runnable examples and ready-to-use NASA pickles under examples/thermodb

⚡ Quick start

pip install pythermocalcdb-nasa
# examples rely on extra deps:
pip install pythermodb-settings pythermodb pythermolinkdb pyreactlab-core rich

from pythermodb_settings.models import Component, ComponentThermoDBSource, Temperature
from pyThermoLinkDB import load_and_build_model_source
from pythermocalcdb_nasa import Cp_T

thermodb = ComponentThermoDBSource(
    component=Component(name="methane", formula="CH4", state="g"),
    source="examples/thermodb/methane-CH4-g-nasa-1.pkl",
)
model_source = load_and_build_model_source(
    thermodb_sources=[thermodb],
    original_equation_label=False,
)

Cp = Cp_T(
    component=thermodb.component,
    temperature=Temperature(value=600.0, unit="K"),
    model_source=model_source,
    mode="log",
)
print(Cp)  # CustomProp with value, unit, metadata

🧭 Documentation map

  • Overview & quick start (this page)
  • Methods & API: per-function guidance for species and reaction calculations
  • Examples: how to run each script under examples/

🛠️ Build the docs locally

pip install -r docs/requirements.txt
mkdocs serve   # live preview at http://127.0.0.1:8000
mkdocs build   # outputs site/ for Read the Docs