OLCF Test Harness

Spack environments for OLCF resources.

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

Electronic Structure Package with the NEO/APMO implementation

Numerical Any particle Molecular Orbital (APMO) package: Numerical implementation of APMO - NEO - OMNE method.

Libint: high-performance library for computing Gaussian integrals in quantum mechanics