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# Gaspype # Gaspype
The Python package provides a performant library for thermodynamic calculations Gaspype is a performant Python library for thermodynamic calculations like equilibrium
like equilibrium reactions for several hundred gas species and their mixtures - reactions for several hundred gas species and their mixtures - written in Python/NumPy.
written in Python/NumPy.
Species are treated as ideal gases. Therefore the application is limited to moderate It is designed to address the needs of researchers and engineers working in chemical
pressures or high temperature applications. engineering, combustion analysis, and energy systems. Thermodynamic calculations,
especially equilibrium reactions in gas mixtures, are essential for understanding
processes such as fuel combustion, solid oxide cell (SOFC/SOEC) operations, and other
high-temperature chemical reactions. Many existing tools present barriers to entry,
whether due to limited software development experience or restrictive licensing of
closed-source packages.
This library aims to minimize friction by providing a high-level abstraction and a
ergonomic API, making it accessible for both rapid exploratory calculations and
integration into large-scale models. Gaspype is implemented in pure Python, fully
typed, and leverages NumPy vectorization to combine high performance with an
intuitive interface. It was developed based on practical experience with
spatially-resolved modeling of solid oxide cells and high-temperature solar
applications, ensuring its suitability for a wide range of thermodynamic modeling
tasks.
Compared to other open-source packages like Cantera, Gaspype offers a streamlined,
Pythonic API and competitive performance, despite being implemented entirely in
Python. Its open-source nature and minimal dependencies make it an accessible and
powerful tool for researchers in chemistry, chemical engineering, energy systems,
and electrochemistry.
It is designed with goal to be portable to NumPy-style GPU frameworks like JAX and PyTorch. It is designed with goal to be portable to NumPy-style GPU frameworks like JAX and PyTorch.
## Key Features ## Key Features
- Pure Python implementation with NumPy vectorization for high performance - Pure Python implementation with NumPy vectorization for high performance
- Immutable types and comprehensive type hints for reliability - Immutable types and comprehensive type hints for reliability
- Intuitive, Pythonic API for both rapid prototyping and complex multidimensional models - Intuitive, Pythonic API for both rapid prototyping and complex multidimensional models
- Ready for Jupyter Notebook and educational use - Ready for Jupyter Notebook and educational use
- Designed for future GPU support (JAX, PyTorch) - Designed for future GPU support (JAX, PyTorch)
- Ships with a comprehensive NASA9-based species database - Ships with a comprehensive NASA9-based species database (500+ species with NASA9-polynomials)
- Supports electrochemical calculations including Nernst potentials and cell voltages
- Optimized binary database format for fast species lookup and minimal memory usage
## Installation ## Installation
Installation with pip: Installation with pip:
@ -45,7 +65,7 @@ H2O 33.33 %
H2 66.67 % H2 66.67 %
``` ```
Its' functions provides thermodynamic, mass balance and ideal gas properties of the mixture. Its functions provide thermodynamic, mass balance and ideal gas properties of the mixture.
``` python ``` python
cp = fl.get_cp(t=800+273.15) cp = fl.get_cp(t=800+273.15)
@ -151,7 +171,7 @@ N 1.000e+00 mol
O 7.000e-01 mol O 7.000e-01 mol
``` ```
Going from an atomic composition to an molecular composition is possible as well. Going from an atomic composition to a molecular composition is possible as well.
One way is to calculate the thermodynamic equilibrium for a mixture: One way is to calculate the thermodynamic equilibrium for a mixture:
``` python ``` python
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The ```equilibrium``` function can be called with a ```fluid``` or ```elements``` object The ```equilibrium``` function can be called with a ```fluid``` or ```elements``` object
as first argument. ```fluid``` and ```elements``` referencing a ```fluid_system``` object as first argument. ```fluid``` and ```elements``` referencing a ```fluid_system``` object
witch can be be set as shown above during the object instantiation. If not provided, which can be set as shown above during the object instantiation. If not provided,
a new one will be created automatically. Providing a ```fluid_system``` gives more a new one will be created automatically. Providing a ```fluid_system``` gives more
control over which molecular species are included in derived ```fluid``` objects. control over which molecular species are included in derived ```fluid``` objects.
Furthermore arithmetic operations between objects with the same ```fluid_system``` Furthermore arithmetic operations between objects with the same ```fluid_system```
@ -189,7 +209,7 @@ CO2 18.07 %
O2 0.00 % O2 0.00 %
``` ```
Especially if the ```fluid_system``` of one of the operants has not a subset of Especially if the ```fluid_system``` of one of the operands has not a subset of
molecular species of the other ```fluid_system``` a new ```fluid_system``` will molecular species of the other ```fluid_system``` a new ```fluid_system``` will
be created for the operation which might degrade performance: be created for the operation which might degrade performance:
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pytest pytest
``` ```
## Limitations
- **Ideal gas assumption**: Gaspype treats species as ideal gases, limiting applicability to moderate pressures or high-temperature applications.
- **Isobaric equilibrium**: Currently, only isobaric (constant pressure) equilibrium calculations are implemented.
## Quality Assurance
Gaspype's calculations are validated against reference data from:
- **Refprop** - for thermodynamic properties
- **Cantera** - for equilibrium calculations
- **Cycle-Tempo** - for additional equilibrium validation
The test suite includes over 1,000 reference values and covers all code snippets from the documentation.
## License ## License
This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details. This project is licensed under the MIT License - see the [LICENSE](LICENSE) file for details.