Scientific Computing

Setting up a reproducible computational environment is crucial for density functional theory (DFT) calculations and materials science research. This guide walks you through creating a dedicated Conda environment equipped with essential tools for DFT analysis, visualization, and machine learning applications in computational chemistry.

ABINIT is a powerful computational chemistry software package used for first-principles calculations. Installing it on macOS can be straightforward thanks to Homebrew. This guide walks you through the installation process, including special considerations for Apple Silicon Macs.