CASpy package to solve reaction equilibria
Project description
CASpy (Chemical Absorption Solver for Python)
For detailed information on the package and an example input file, please refer to: H. Mert Polat, Frederick de Meyer, Celine Houriez, Othonas A. Moultos and Thijs J.H. Vlugt Solving Chemical Absorption Equilibria Using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software, Journal of Chemical Theory and Computation, 2023
This package computes the speciation (and the absorption isotherm of the gaseous species) in a gas-liquid absorptive reaction system given the reaction stoichiometry, equilibrium constants of the reactions and/or the chemical potentials of the species. An example input file can be found at: The supporting information of Solving Chemical Absorption Equilibria Using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software, Journal of Chemical Theory and Computation, 2023
How to use:
Install the package using the command:
pip install CASpy-ReactionEquilibria
Go to the directory that contains your input file using:
cd /path/to/your/input/file
Open a python instance on terminal:
python
Import the functions used in the library using:
from CASpy_ReactionEquilibria import caspy
Execute the code with your input file:
caspy.main("name_of_your_input_file")
The results are printed to a file called "caspy_output.log".
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for caspy_reactionequilibria-0.1.6.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | e0e2034cac8b8c40414c8d5c9cb251116354be5c7041e856a020ce2a51971c97 |
|
MD5 | f306e0f0f7443b8b0a128abd3e90f581 |
|
BLAKE2b-256 | 6736cc644424f1eb1b02eff921b9cd9a3a34dd94828b7f2c5339ad5bf0340d47 |
Hashes for caspy_reactionequilibria-0.1.6-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | fb90648419e7b44c481ed4ad640a2934020bb673ab478565661bb8050c0843b7 |
|
MD5 | d25cc2e4db753a85d8dc1737651064f5 |
|
BLAKE2b-256 | 5e72612a77120e02319738b9aba15d82aac5407de0ddbc57f30e3ee2b735e491 |