Using the examples#

This page explains how the downloadable example bundle is organised and how each example is run.

Repository layout#

The examples are organised as follows:

Show repository layout
examples/
├── 01_Shift_Prediction
│   ├── data/
│   └── run.yml
├── 02_PCS_Isosurface
│   ├── susceptibility.csv
│   └── structure.xyz
├── 03_Shift_Prediction_With_Relaxation
│   ├── data/
│   └── run.yml
├── 04_Susceptibility_Fitting
│   ├── data/
│   └── run.yml
├── 05_VT_Susceptibility_Fitting
│   ├── data/
│   └── run.yml
└── 06_Spin_Hamiltonian_Extraction
    └── isoaxrho_fit.csv

Note

PCS Isosurface and Spin Hamiltonian Extraction are provided as CLI-driven examples and therefore do not follow the standard run.yml layout.

Running the examples#

Run each example from its own example directory. The commands for the current examples are:

01. Shift Prediction

This example introduces the standard prediction workflow based on a run.yml configuration file and generated outputs.

simpnmr predict run.yml

02. PCS Isosurface

This example shows how to generate a PCS isosurface directly from the command line using susceptibility data, a structure file, and a selected paramagnetic centre.

simpnmr calc_pcs_iso susceptibility.csv 302.150 structure.xyz Dy1

Note

In this command, susceptibility.csv provides the susceptibility data, 302.150 is the temperature, structure.xyz is the structure file, and Dy1 selects the paramagnetic centre.

03. Shift Prediction with Relaxation

This example extends the prediction workflow to a case that also includes relaxation-related outputs.

simpnmr predict run.yml

04. Susceptibility Fitting

This example introduces the standard susceptibility fitting workflow using a run.yml configuration file.

simpnmr fit_susc run.yml

05. Variable-Temperature Susceptibility Fitting

This example demonstrates the variable-temperature susceptibility fitting workflow.

simpnmr --hide fit_susc --susc_units 'cm3 mol-1' run.yml

Note

The --hide option suppresses the interactive display of figures during execution, while still saving the generated outputs. The --susc_units option allows the susceptibility units to be selected explicitly.

06. Spin Hamiltonian Extraction

This example shows how to extract a spin Hamiltonian directly from the susceptibility fitting output.

simpnmr get_sh --spin 2.0 isoaxrho_fit.csv

Note

isoaxrho_fit.csv is the susceptibility fitting output used as input for spin Hamiltonian extraction.