Examples

The following examples demonstrate typical usage of UppASD Tools. Full scripts and notebooks are available in the GitHub repository.

• Use UppOut object to inspect simulation metadata and read output files as pandas DataFrames: read_output_files.ipynb

• Visualize atomic structures and magnetic configurations using py3Dmol: visualize_structure.ipynb

• Analyze neighbor shells and exchange interactions from the struct file: analyze_structure.ipynb

• Collect and aggregate outputs across different simulations to obtain temperature dependence of desired quantities: collect_data.ipynb