Submit VASP calculations to Irdis5

This container submits VASP calculations to Iridis5.

Configuration

Environment variables

The process is configured through environment variables

Variable	Default	Description
JOB_NAME	vasp	The name of the job. Used to find jobs in the queue
JOB_EMAIL	n/a	The email address to send notification of finished calculations
USERNAME	n/a	The Iridis5 account used for this calculation

Volumes

The container expects some externally mounted volumes to provide information

Mount point	Content
/data/vasp	Contains the VASP input files (INCAR,POSCAR,POTCAR,KPOINTS)
/ssh	Should mount the users private RSA key for password-less login

The container expects the private key to reside in /ssh/id_rsa with appropriate permissions.