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How to use

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RETMAP is a command line application, meaning that it is intended to be used solely from a terminal.

  • Copy the updated run.py file to your working folder.
  • Copy the adsorption data that needs to be processed to the working folder.
  • Create the properties file for the molecule used to obtain the adsorption data.
  • Create the config.in file in the same folder and add the necessary information needed for the application to run.
  • Activate the virtual environment containing the needed libraries for the application to run.1
  • Run the application using ./run.py on Linux/MacOS or python run.py on any platform.

Note

Depending on the settings you use in config.in the application will create separate folders for plots and written output. To keep the working folder clean it is recommended that you also place the adsorption data and the properties file in a folder named Input.

There is no notification or update tracker implemented in the application at the moment. The application will stop once it completes all the tasks mentioned in config.in, or once it encounters an error in the program. The application creates files and plots in sequence, meaning that files will be created as the code is running.

Since the configuration file is written in plain text, it is easy to integrate the application inside other shell scripts to automate the processing procedure.

  1. This step is not necessary in case you already have Numpy, Scipy, and Matplotlib installed globally on your Python version. Still, we highly recommend that you install these libraries inside a virtual environment to minimize the chance of errors. ↩