📘 Comprehensive Walkthrough

This page provides a detailed, end-to-end walkthrough similar to the published ReadTheDocs examples page, while keeping API names aligned with current package behavior.

1) Import and Initialize

import pyThermoDB as ptdb
from rich import print

print(ptdb.__version__)
tdb = ptdb.init()

2) Databook Discovery

List databook and table descriptions

db_descriptions = tdb.list_descriptions(res_format="json")
print(db_descriptions)

List databooks

db_list = tdb.list_databooks(res_format="json")
print(db_list)

Get databook id

db_id = tdb.get_databook_id("Perry's Chemical Engineers' Handbook", res_format="dict")
print(db_id)

3) Table Discovery

List tables in databook

tb_list = tdb.list_tables("Chemical Thermodynamics for Process Simulation", res_format="json")
print(tb_list)

Table info (type and counts)

tb_info = tdb.table_info(
    "Chemical Thermodynamics for Process Simulation",
    "Table A.1 General data for selected compounds",
    res_format="dict",
)
print(tb_info)

Get table id

tb_id = tdb.get_table_id(
    "Chemical Thermodynamics for Process Simulation",
    "Table A.1 General data for selected compounds",
    res_format="dict",
)
print(tb_id)

4) Inspect Table Structures Before Build

Data table structure

data_table = tdb.data_load("Chemical Thermodynamics for Process Simulation", 1)
print(data_table.data_structure())

Equation structure

eq_table = tdb.equation_load("Chemical Thermodynamics for Process Simulation", 2)
print(eq_table.eq_structure(1))

5) Check Component Availability

check_res = tdb.check_component(
    "carbon dioxide",
    "Chemical Thermodynamics for Process Simulation",
    "Table A.1 General data for selected compounds",
    res_format="dict",
)
print(check_res)

6) Build Data Object

component_data = tdb.build_data(
    "carbon dioxide",
    "Chemical Thermodynamics for Process Simulation",
    "Table A.1 General data for selected compounds",
)
print(component_data.data_structure())

Access property by id / name / symbol

print(component_data.get_property(12))
print(component_data.get_property("standard-Gibbs-energy-of-formation"))
print(component_data.get_property("GiEnFo_IG"))

Typical scalar extraction

Tc = float(component_data.get_property("Tc")["value"])
Pc = float(component_data.get_property("Pc")["value"])
MW = float(component_data.get_property("MW")["value"])
print(Tc, Pc, MW)

7) Build Equation Object

eq = tdb.build_equation(
    "carbon dioxide",
    "Chemical Thermodynamics for Process Simulation",
    "Table A.2 Vapor pressure correlations for selected compounds",
)
print(eq.args)
print(eq.parms)
print(eq.returns)
print(eq.body)
print(eq.cal(T=253.15, Tc=73.773, Pc=44.009))

8) Search Workflows

Name + formula

print(tdb.search_databook(
    ["Carbon dioxide", "CO2"],
    res_format="json",
    search_mode="exact",
))

Name only

print(tdb.search_databook(
    ["Carbon dioxide"],
    res_format="dict",
    search_mode="exact",
))

Formula only

print(tdb.search_databook(
    ["CO2"],
    column_names=["Formula"],
    res_format="json",
    search_mode="exact",
))

9) Build and Save ThermoDB

import os
thermodb = ptdb.build_thermodb(thermodb_name="co2-thermodb")
thermodb.add_data("general", component_data)
thermodb.add_data("vapor-pressure", eq)
thermodb.save("co2-thermodb.pkl", file_path=os.getcwd())
print(thermodb.check_properties())
print(thermodb.check_functions())

10) Load ThermoDB

loaded = ptdb.load_thermodb(os.path.join(os.getcwd(), "co2-thermodb.pkl"))
print(loaded.check())
print(loaded.retrieve("general | MW", message="molecular weight"))

Notes

Table-type awareness is required

Always inspect table type first. Build and retrieval behavior differs for Data, Equation, Matrix-Data, Matrix-Equation, and Constants.

Key-mode consistency

For advanced methods, ensure component key mode (Name, Formula, Name-State, Formula-State) is consistent with table schema and API call.