Blog
August 29, 2024
Collecting Atomic Datasets
There are many, many datasets of atomic structures out there. However, most of them define and use their own storage format. In this post, I'll go over how to import completed VASP calculations to ASE.db format.
February 8, 2024
Predicting Chemical and Material Molecular Properties With HydraGNN
This article walks through using HydraGNN to predict the energies, band gaps, and partial charges of small molecules including H, C, N O, and F atoms from the QM9 dataset.
January 9, 2024
Contributing to the ORNL Developer Blog
We've launched this ORNL developer blog with the aim of pointing to tutorials, walkthroughs, training, and other technical documentation that gets cutting-edge software to work for you.
September 18, 2023
Portable C++ Code that can Look and Feel like Fortran Code with Yet Another Kernel Launcher (YAKL)
YAKL Makes Fortran Code Porting Easier -- These are some difficulties you'll encounter when attempting to port Fortran code to C++...
June 28, 2022
Using Containers across OLCF
Some recipes for building and running containers across OLCF.
