Quick Start

Preparing the default

The installations of the script comes with a default example which allows you to test whether the code can run on your machine and if you have installed all necessary Python packages.

The first lines of the PyStructure.conf configure file contain information about the path to the data directory. Adjust the path such that it points to the data directory that you find within the PyStructure folder:

####################################
# Step 1: Define the correct Paths #
####################################

# <path to directory with the data files>
data_dir = "<path to data directory>"

Running the Example

Once you have correctly adjusted the data_dir path directory, you can simply run the script using the following command line:

(.venv) $ python3 create_database.py --config PyStructure.conf

The script will print information in the terminal as it runs. The result will be a .npy file, which contains a Python dictionary with the processed data. It will store this file in the Output folder (its path is specified in the configure file).

For information on how to open and work with the processed data, see Working with PyStructures.