PHI
PHI is a computer program designed for the calculation of the magnetic properties of paramagnetic coordination complexes. PHI is written in FORTRAN 90/95 and has been tested on Windows, MacOS and Linux. The source code, pre-compiled binaries, the user manual and tutorial material are available for download below. Please refer to the User Manual and Installation Guide for further information.
Usage
Example script : test-phi-hpc.sh
#!/bin/bash
#SBATCH -J phi-test
#SBATCH -e phi-test%j.err
#SBATCH -o phi-test%j.msg
#SBATCH -p thin # queue (partition)
#SBATCH --nodelist=athin16
module load phi/3.1.6
$PHI_ROOT/phi_v3.1.6.x --help
echo "DONE!"
Submit with :
sbatch --account=your_project_ID test-phi-hpc.sh
More info :