NIST Interatomic Potentials Repository tools: atomman and iprPy demonstration

In this breakout session we’ll go through some hands-on Jupyter Notebooks outlining various features and capabilities of the NIST IPR tools atomman and iprPy.

1. Use atomman to explore and fetch interatomic potentials and potential-specific relaxed crystals from the NIST IPR database.
2. Use atomman to build, manipulate and analyze atomic configurations.
3. Run LAMMPS simulations using atomman, allowing for methods/scripts that can be agnostic to potentials and crystals.
4. Load an iprPy calculation, view its inputs, run the calculation and view results. Easily fetch public results for a given calculation style from the NIST IPR database.
5. Use iprPy to design a high throughput workflow to evaluate lattice and elastic constants as a function of pressure.

If you wish to run the scripts for yourself, the following steps will get you set up

1. Install/build LAMMPS as an executable with at least the manybody package.
2. Install Python if you need to. If you have conda, optionally create a new environment.
3. Install jupyter lab or jupyter notebook using pip or conda if you need to. If you are using a new conda environment, be sure to set up an IPython kernel for the environment https://ipython.readthedocs.io/en/stable/install/kernel_install.html
4. Install iprPy using either “pip install iprPy” or “conda install -c conda-forge iprPy” Download/clone https://github.com/lmhale99/atomman-demo