Examples 🎬

The repository ships runnable scripts under examples/ that load ThermoDB pickle files, build a ModelSource, and call the helper functions. Make sure the examples/thermodb directory is available or point the scripts at your own ThermoDB pickles.

Run any script from the project root 🚀:

cd examples
python exp-3.py

All scripts share the same setup pattern 🧭:

import os
import pyThermoLinkDB as ptdblink
from pyThermoLinkDB.models import ModelSource
from pythermodb_settings.models import Component, ComponentRule, ComponentThermoDBSource

parent_dir = os.path.dirname(os.path.abspath(__file__))
thermodb_dir = os.path.join(parent_dir, "thermodb")

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

rules = {
    "ALL": {
        "DATA": {"critical-pressure": "Pc", "critical-temperature": "Tc", "acentric-factor": "AcFa"},
        "EQUATIONS": {"CUSTOM-REF-1::vapor-pressure": "VaPr", "CUSTOM-REF-1::ideal-gas-heat-capacity": "Cp_IG"},
    }
}

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

Script tour 🎯

Script	Focus	Key helpers
examples/exp-1.py	Sanity check that PyThermoCalcDB imports and reports its version.	n/a
examples/exp-2.py	Builds a multi-component ModelSource, evaluates vapor pressure / Cp equations, and computes enthalpy and Gibbs free energy at a single temperature and across a temperature range.	thermo.calc_En, thermo.calc_GiFrEn, thermo.calc_En_range, thermo.calc_GiFrEn_range
examples/exp-3.py	Vapor-pressure focused sweep for CO2: Psat at several temperatures, enthalpy of vaporization, saturated temperature vs pressure, and dPsat/dT.	sat.calc_VaPr, sat.calc_EnVap, sat.calc_T_sat, sat.calc_VaPr_sensitivity
examples/calc-hsg.py	Computes enthalpy and entropy changes relative to reference T/P and reproduces formation enthalpy/Gibbs values.	thermo.calc_dEn, thermo.calc_dEnt, thermo.calc_En, thermo.calc_GiFrEn
examples/calc-hsg-mix.py	Mixture enthalpy for a CO2/CO ideal-gas blend with mole fractions and optional unit conversion.	thermo.calc_En_mix
examples/calc-sat.py	Saturation properties for ethanol across a temperature sweep; also inspects vapor-pressure equation ranges.	sat.calc_VaPr, sat.calc_EnVap, sat.calc_T_sat, sat.calc_VaPr_sensitivity
examples/reaction/exp-1.py	Standard enthalpy of reaction for methane combustion at 298.15 K.	reactions.dEn_rxn_STD

Notes 📝: - Scripts import verbose names like calc_vapor_pressure_at_temperature; the underlying implementations live in pythermocalcdb.docs.sat and pythermocalcdb.docs.thermo as listed in the method reference. - Temperatures are specified in Kelvin and pressures in Pascal unless noted; conversions are handled internally.