README.md

psi4-isambard

A conda recipe for building Psi4 on Isambard AI (NVIDIA Grace Hopper, Linux aarch64). Adapted from the Psi4 conda-forge feedstock.

Building

To build the package locally:

git clone https://github.com/OpenBioSim/psi4-isambard.git
cd psi4-isambard
conda build -c conda-forge .

Installation

Install via conda using:

conda install -c conda-forge -c openbiosim/label/isambard psi4 libopenblas=*=*openmp*

Or create an isolated environment with:

conda create -n psi4 -c conda-forge -c openbiosim/label/isambard psi4 libopenblas=*=*openmp*