[ANN] Glenn.jl v0.30 — Thermochemical properties calculator from NASA Glenn coefficients

Package Announcements
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I’m happy to announce Glenn.jl v0.30, a Julia package that computes thermochemical properties (Cp(T) , H°(T), S°(T)) from NASA-7 polynomial coefficients stored in a bundled SQLite database.

The package is a Julia port of my Python library [pyglenn]( GitHub - ProfLeao/pyglenn: A Python package for calculating thermodynamic properties using NASA polynomial coefficients. · GitHub ), built for the Julia community.

Highlights

  • Zero-config — Calculator() uses the bundled thermo.db; no setup required
  • Context manager — automatic connection management with `do`-block syntax
  • Exact-match species lookup — exact_match=true for case-insensitive exact search (e.g. "N2" returns only N₂, not Be₃N₂)
  • 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 (ΔH)
  • Properties over arbitrary temperature ranges
  • Build databases from NASA FORTRAN `thermo.inp` files
  • Command-line interface (build and query)
  • NIST-JANAF cross-validation — validated against reference data for 7 species (CO₂, N₂, CO, H₂O, O₂, NH₃, SO₂)
  • ~2030 species, 3772 temperature intervals
  • Full Documenter.jl documentation.

Installation

julia using Pkg Pkg.add("Glenn")

Quick Start — Basic usage

The database ships inside the package — Calculator() works immediately with zero configuration. All properties are returned in SI units (Cp, S° → J/(mol·K); H° → J/mol).

using Glenn

# No setup needed — uses the bundled thermo.db
calc = Calculator()

# exact_match=true: case-insensitive exact lookup
# "O2" returns only O₂, not Al₂O₂ or Be₃N₂
o2 = only(get_available_species(calc, "O2", exact_match = true))

# Single-point calculation at 1000 K
props = calculate_properties(calc, o2.id, 1000.0)
println("Species:  ", props.species_name, " (", props.phase, ")")
println("T       = ", props.temperature, " K")
println("Cp      = ", round(props.cp, digits = 2), " J/(mol·K)")
println("H°      = ", round(props.h_relative, digits = 1), " J/mol")
println("S°      = ", round(props.s, digits = 3), " J/(mol·K)")

# Enthalpy of formation
hf = calculate_formation_enthalpy(calc, o2.id)   # J/mol

# Enthalpy change between two temperatures
dh = calculate_enthalpy_change(calc, o2.id, 300.0, 1500.0)

# Properties over a temperature range (vectorized — fast)
results = get_properties_range(calc, o2.id, 300:50:2000)

close(calc)

Context manager (do-block)

Use the do-block syntax for automatic connection management — the database is opened before the block and closed after, even if an exception occurs.

using Glenn

# Recommended pattern: no manual connect/close needed
Calculator() do calc
    ch4 = only(get_available_species(calc, "CH4", exact_match = true))
    props = calculate_properties(calc, ch4.id, 500.0)
    println("Cp(CH₄, 500 K) = ", round(props.cp, digits = 2), " J/(mol·K)")
end
# Database is automatically closed here

Command-line interface

Quick access to species data and database operations without opening a REPL.

# Quick species lookup
julia --project -e 'using Glenn; Glenn.cli_main()' -- query -s CH4
julia --project -e 'using Glenn; Glenn.cli_main()' -- query -s CO2

# Or use the convenience script
julia --project bin/glenn.jl query -s O2

# Database rebuild (only if needed — see section above)
julia --project -e 'using Glenn; Glenn.cli_main()' -- build
julia --project bin/glenn.jl build -i custom.inp -o custom.db

NIST-JANAF Cross-Validation

Run the cross-validation audit to compare Glenn.jl against NIST-JANAF reference data:

julia --project docs/audit/audit.jl

Outputs: glenn_vs_nist.csv (point-by-point comparison) and validation_summary.txt (aggregated statistics).

Database

The thermo.db database is bundled with the package (data/thermo.db), generated by pyglenn from the NASA Glenn FORTRAN thermochemical tables.

Table Records Description
species 2030 Chemical species (name, formula, phase, MW, ΔH°f)
temperature_intervals 3772 Valid T ranges per species
coefficients 3772 NASA-7 polynomial coefficients (a1–a7, b1, b2)
file_metadata 1 Global file metadata

Requirements: Julia ≥ 1.6 · SQLite.jl

Links:

Feedback, issues, and contributions are very welcome!