PyThermoCalcDB 🚀

PyThermoCalcDB is a thermodynamic calculation layer built on PyThermoDB and PyThermoLinkDB. It wraps curated equations and data into quick helpers for enthalpy, Gibbs energy, entropy, vapor pressure, and reaction energetics.

What you get 🧭

• 🔌 Uses ThermoDB pickle sources through PyThermoLinkDB ModelSource.
• 🧱 Typed inputs from pythermodb_settings (Component, Temperature, Pressure, CustomProp).
• 💧 Helper modules for pure components, mixtures, saturation/phase-change, and reactions.

Install 🛠

pip install pythermocalcdb

Quickstart ⚡

1. 🗂 Collect ThermoDB pickle paths for the components you care about.
2. 🧭 Build a ModelSource with pyThermoLinkDB.load_and_build_model_source.
3. 🎯 Call helpers from pythermocalcdb.docs.thermo or pythermocalcdb.docs.sat.

import os
import pyThermoLinkDB as ptdblink
from pyThermoLinkDB.models import ModelSource
from pythermodb_settings.models import Component, ComponentRule, ComponentThermoDBSource, Temperature, Pressure
from pythermocalcdb.docs import thermo, sat

CO2 = Component(name="carbon dioxide", formula="CO2", state="g")
thermodb_dir = "/path/to/thermodb"
CO2_src = ComponentThermoDBSource(
    component=CO2,
    source=os.path.join(thermodb_dir, "carbon dioxide-g.pkl"),
)

model_source: ModelSource = ptdblink.load_and_build_model_source(
    thermodb_sources=[CO2_src],
    original_equation_label=False
)

T = Temperature(value=300.0, unit="K")
P = Pressure(value=101325.0, unit="Pa")

enthalpy = thermo.calc_En(
    component=CO2,
    model_source=model_source,
    temperature=T,
)
Pvap = sat.calc_VaPr(
    component=CO2,
    model_source=model_source,
    temperature=T,
)
Tsat = sat.calc_T_sat(
    component=CO2,
    model_source=model_source,
    pressure=P,
    temperature_guess=T,
)
print(enthalpy)
print(Pvap)
print(Tsat)

Helper modules 🛠

Area	Module	Highlights
Thermodynamic properties	pythermocalcdb.docs.thermo	enthalpy/Gibbs at a temperature or range, enthalpy and entropy changes, mixture enthalpy with optional departure/excess terms
Saturation & phase change	pythermocalcdb.docs.sat	vapor pressure, enthalpy of vaporization, saturated temperature solving, vapor-pressure sensitivity
Reactions	pythermocalcdb.reactions.reactions	standard reaction enthalpy and Gibbs free energy from stoichiometry

Next steps 👉

• See docs.md for the full method reference and signatures.
• Skim examples.md to pick the script that matches your use case.