PSI4

psi4 is an open source Quantum Chemistry package written in C++ driven by Python

Using a Singularity container

Take note

Singularity is only accessible from the compute nodes. Please request an interactive session

k1234567@erc-hpc-login1:~$ srun -p cpu --pty /bin/bash -l
k1234567@erc-hpc-comp1:~$ singularity --help

For an introductory setup on how to get started with Singularity on CREATE HPC, refer to our guides here.

Build the Singularity image

singularity build psi4.sif docker://psi4/psi4:latest

Alternatively you can build an image for a specific version of PSI4 using docker tags

singularity build psi4.sif docker://psi4/psi4:1.9.1

Check the installation

singularity run psi4.sif psi4 --version

Create and run the psi4 file

molecule {
  0 1
  H 0 0 0
  H 0 0 1
}
set basis sto-3g
energy('scf')

singularity run psi4.sif psi4 <name_of_psi4_file>

Using PSI4 via Modules

You can use the psi4 module within CREATE to use PSI4 version 1.3.2

module load psi4
psi4 --version

Using a virtual environment

For a complete guide on how to setup a conda environment on CREATE HPC, then please refer to our guides here.

To install PSI4 in a conda environment:

$ module load anaconda3/2022.10-gcc-13.2.0
$ conda create -n psi4-env psi4 -c conda-forge
$ conda activate psi4-env
(psi4-env)$ psi4 --version

Once installed, you can run your PSI4 input files using:

$ psi4 <name_of_psi4_file>