Veloxchem

Installed versions

Resource	Version
Dardel/cpe23.12	1.0rc3

General information

VeloxChem is a Python-based open source quantum chemistry software developed for the calculation of molecular properties and simulation of a variety of spectroscopies. For more information see the VeloxChem homepage.

How to use

This is a release candidate of VeloxChem 1.0. For a list of features in VeloxChem, see the VeloxChem homepage.

Running VeloxChem

Here is an example of a job script

#!/bin/bash

#SBATCH -A XXXX-X-XX
#SBATCH -J my_vlx_job
#SBATCH -t 01:00:00
#SBATCH -p main

#SBATCH --nodes=2
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=32

module load PDC/23.12
module load veloxchem/1.0rc3

export OMP_NUM_THREADS=16
export OMP_PLACES=cores
export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK

srun vlx myjob.inp myjob.out