niolon/projection_overlap

Overlap calculator

This script can calculate the overlap between two pi systems as described in my PhD thesis. There are multiple ways to use this app.

1. A live version should exist at https://overlap.streamlit.app/

2. You can use the GUI version offline by following these instructions

• Installation/start:
  1. Unzip the file in a folder (Example A:\unzip_folder)
  2. The easiest way to install is using miniconda or Anaconda.
  • Install the python requirements with: "conda env create -f A:\unzip_folder\environment.yml".
  • Activate the environment with conda activate overlap (This needs to be done every time you start a console)
  3. Alternatively, you can install the packages manually. Requirements are: numpy, pandas, shapely, matplotlib and streamlit
  4. Go with your commandline to the folder where you unpacked the files and start the program with: "streamlit run overlap_streamlit.py". It might ask you for a mail address, which is skippable (and comes from streamlit not this project). Afterwards a browser tab should open automatically if it does not, the console has the correct web address.

3. Starting the command line program with "python overlap.py"

References

If you have used these scripts in your research cite the following two references

• P. N. Ruth, Method Development for Benchmarking Key Interactions in Quantum Crystallography, p. 39, http://dx.doi.org/10.53846/goediss-9798

• P. N. Ruth, Overlap calculator beta 0.1.1, DOI: 10.5281/zenodo.8332656