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.
- Helpful aliases for all kinds of SLURM commands.
- Scripts to run GO and MD with limited walltime and automatic restart.
- Scripts to run GO with automatic restart.
- Wrapper for properties calculations.
- Script to clean the workdir of a Crystal calculation.
- Multinode ORCA runscript with automatic GO restart/continuation.
- Example input file with variables to be set by runscript.
- VASP runscript with automatic GO, DIMER and NEB restart/continuation.
- Script to combine all
vasprun.xmlrecursively into one ASE-xyz trajectory. - Script to extract magnetization of all OUTCARs in subdirs of the current folder (helpful during NEB)