Computational Science Software

Materials/Chemistry

NWChem – DOE's leading computational chemistry software for molecules and materials
PEXSI – (Pole EXpansion and Selected Inversion) Fast method for electronic structure calculation based on Kohn-Sham density functional theory
PARATEC – Parallel, plane-wave basis, density functional theory (DFT) code that is one of the DFT packages supported by the BerkeleyGW code
Zeo++ – Software package for analysis of crystalline porous materials

CASTRO – AMR radiation-hydrodynamics simulation code for compressible astrophysical simulations, based on the AMReX framework
Dachshund –Tomographic reconstruction of Lyman-alpha forest flux using a Wiener Filter
ES – Elementary Supernova Spectrum Synthesis that calculates spectra using a simple, one-dimensional, highly parameterized model supernova atmosphere
HARP – Tools for high performance astrophysical data processing, with a focus on scalable spectral extraction
HipGISAXS – Massively parallel high-performance X-ray scattering data analysis software, in collaboration with the Advanced Light Source
HipRMC – High-performance Reverse Monte Carlo software for X-ray scattering data analysis in collaboration with the Advanced Light Source
MAESTRO – AMR simulation code for low Mach number astrophyics, based on the AMReX framework
Nyx – AMR N-body and gas dynamics simulation code for large-scale cosmological simulations, based on the AMReX framework
PyROOT - Python bindings for ROOT, the main persistency and analysis class library for High Energy Physics

IMG – (Integrated Microbial Genomes) Package serves as a community resource for analysis and annotation of genome and metagenome datasets in a comprehensive comparative context