psi4

Download        : docker pull ghcr.io/autamus/psi4
Compressed Size : 185MB

Description

Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties.

Usage

Pull (Download)

To download the latest version of psi4 run,

docker pull ghcr.io/autamus/psi4:latest

or to download a specific version of psi4 run,

docker pull ghcr.io/autamus/psi4:1.3.2

Run

To run the container as an application run,

docker run --rm ghcr.io/autamus/psi4 psi4 --version

or to run the container in an interactive session run,

docker run -it --rm ghcr.io/autamus/psi4 bash

Mounting volumes between the container and your machine

To access files from your machine within the psi4 container you’ll have to mount them using the -v external/path:internal/path option.

For example,

docker run -v ~/Documents/Data:/Data ghcr.io/autamus/psi4 psi4 /Data/myData.csv

which will mount the ~/Documents/Data directory on your computer to the /Data directory within the container.

HPC

If you’re looking to use this container in an HPC environment we recommend using Singularity-HPC to use the container just as any other module on the cluster. Check out the SHPC psi4 container here.