diff --git a/README.md b/README.md index 0aa914d..831f121 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ [![Coverage Status](https://coveralls.io/repos/github/svandenhaute/psiflow/badge.svg?branch=main&service=github)](https://coveralls.io/github/svandenhaute/psiflow?branch=main) -# interatomic potentials using online learning +# Interatomic potentials using online learning Psiflow is a modular and scalable library for developing interatomic potentials. It uses Parsl to interface popular trainable interaction potentials with @@ -33,7 +33,7 @@ clusters (e.g. SLURM, Torque/PBS, HTCondor) and even container orchestration systems (e.g. Kubernetes). Visit the [psiflow documentation](https://molmod.github.io/psiflow) for more details. -# setup +# Setup The easiest way to get started is via the provided [Apptainer](https://apptainer.org/)/[Singularity](https://sylabs.io/singularity/) containers. @@ -97,7 +97,7 @@ to some other location, add the following lines to your `.bashrc`: pip install pytest coverage coveralls -## first steps +# First steps An easy way to explore psiflow's features is through a number of examples. Before doing so, we suggest taking a look at the [psiflow documentation](https://molmod.github.io/psiflow) in order to get acquainted with the API. Next, take a look at the example configuration files [here](https://github.com/molmod/psiflow/tree/main/configs), adapt them for the compute resources you have available,