Command line usage

grogupy currently have three command line tools. The first can run simulations based on an input file.

grogupy_run input.py
grogupy_run input.fdf

Furthere information on the input file format is available here. The second one can create a summary and figures from the .pkl output format, which will be stored in a .html file. All the important physical information is aggregated here and you can do interactive system exploration with plotly figures.

grogupy_analyze out.pkl

The third and final script can help you determine the result of convergence tests. It flattens the exchange and anysotropy tensors over all pairs and magnetic entities and compares them with different convergence parameters. The output is also a .html file which contains an interactive plotly figure.

grogupy_convergence --type kset --files "CrI3_kset_50_50_1_eset_100_Fit.pkl CrI3_kset_100_100_1_eset_100_Fit.pkl"