scripts4chemHPC

My set of useful HPC scripts for chemistry software packages. Very basic but helpful for running standard jobs. So far SLURM only.

Happy for any contributions.

General SLURM

• Helpful aliases for all kinds of SLURM commands.

CP2K

• Scripts to run GO and MD with limited walltime and automatic restart.

Crystal

• Scripts to run GO with automatic restart.
• Wrapper for properties calculations.
• Script to clean the workdir of a Crystal calculation.

ORCA

• Multinode ORCA runscript with automatic GO restart/continuation.
• Example input file with variables to be set by runscript.

VASP

• VASP runscript with automatic GO, DIMER and NEB restart/continuation.
• Script to combine all vasprun.xml recursively into one ASE-xyz trajectory.
• Script to extract magnetization of all OUTCARs in subdirs of the current folder (helpful during NEB)