retmap 1.0a1

A Python tool for computing and predicting characteristic curves and isotherms from experimental and simulated data.

RETMAP

[!WARNING] This software is still in alpha development, so certain features may not work as intended and the documentation may not be up to date. If you run into any problems, please contact the maintainer or open a new issue.

RETMAP (REfined Thermodynamical Model for Adsorption Prediction) is a Python application used for calculating adsorption properties, such as isobars and isotherms, using experimental or simulated data. For this, it makes use of Polanyi's adsorption potential theory, which is an effective method for predicting adsorption properties in the neighborhood of recorded data.

The full documentation for the software can be found here.

Quick setup

[!IMPORTANT] Most testing has been done using Python 3.12 on Windows and Linux. If you run into any issues when installing the application, please let us know by opening a new issue.

RETMAP is an application built using Python 3.12, but should be compatible with all supported versions of Python. In terms of dependencies, RETMAP is built using Numpy, Scipy, and Matplotlib, which are automatically installed alongside the application. RETMAP can be installed directly from PyPI using:

pip install retmap

The application is platform independent, and should behave identically on all operating systems (Windows, MacOS, Linux, etc.). More details about the installation can be found here.

Running RETMAP

In the working folder containing the configuration file, run:

retmap config.in

Terms of use

RETMAP is an open-source project licensed under the MIT licence. Usage of this software in a scientific work should be cited accordingly.

Authorship

This project started development during Flavian's Bachelor's End Project at Eindhoven University of Technology.

Authors: F. Stavarache [1], A. Luna-Triguero [2, 3], S. Calero [1, 3], and J. M. Vicent-Luna [1, 3]

[1] Materials Simulation & Modelling, Department of Applied Physics, Eindhoven University of Technology

[2] Energy Technology, Department of Mechanical Engineering, Eindhoven University of Technology

[3] Eindhoven Institute for Renewable Energy Systems (EIRES), Eindhoven University of Technology