pyglenn 0.1.2

Thermochemical properties calculator — computes Cp(T), H°(T), S°(T) from NASA polynomial coefficients stored in SQLite

pyglenn — Thermochemical Properties Calculator

Computes Cp(T), H°(T), S°(T) from NASA polynomial coefficients stored in a SQLite database, converted from FORTRAN thermo.inp files.

Author: Dr. Reginaldo G. Leão Jr. — [e-mail]

📖 Documentation: profleao.github.io/pyglenn

Features

• Parse NASA-format thermo.inp (FORTRAN Appendix C) → SQLite3 database
• Query species by name, phase, molecular weight
• Calculate Cp(T), H°(T), S°(T) at any valid temperature
• Enthalpy of formation lookup
• Enthalpy change between two temperatures
• Command-line interface
• ~2030 species, 3772 temperature intervals

Installation

From PyPI (pip)

pip install pyglenn

From source

git clone https://github.com/ProfLeao/pyglenn.git
cd pyglenn
pip install .

Conda

conda build conda.recipe/
conda install --use-local pyglenn

Quick Start

The database is bundled with the package — no manual build step needed.

Python API

from pyglenn import ThermochemicalCalculator

# No need to specify a DB file — uses the bundled thermo.db
calc = ThermochemicalCalculator()
calc.connect()

# Find O2
species = calc.get_available_species('O2')
o2 = species[0]

# Calculate properties at 1000 K
props = calc.calculate_properties(o2['id'], 1000.0)
print(f"Cp = {props['cp']:.2f} J/(mol·K)")
print(f"H° = {props['h_relative']:.1f} J/mol")
print(f"S° = {props['s']:.3f} J/(mol·K)")

calc.close()

Or use the context manager for automatic cleanup:

from pyglenn import ThermochemicalCalculator

with ThermochemicalCalculator() as calc:
    species = calc.get_available_species('CH4')
    props = calc.calculate_properties(species[0]['id'], 500.0)
    print(f"Cp = {props['cp']:.2f} J/(mol·K)")

CLI

pyglenn query -s O2

Rebuilding the database

Only needed if the database is corrupted or you modify thermo.inp manually:

pyglenn build -i thermo.inp -o thermo.db

Database Structure

Table	Description
species	Chemical species (name, formula, phase, MW, ΔH°f)
temperature_intervals	Valid T ranges per species
coefficients	NASA-7 polynomial coefficients (a1–a7, b1, b2)
file_metadata	Global file metadata

Requirements

• Python ≥ 3.9
• SQLite3 (stdlib)

License

MIT — see LICENSE file.