Alps-mp-o1.mp2 Portable

export OUTPUT="alps-mp-$SLURM_ARRAY_TASK_ID-o1.mp2"

import re with open('alps-mp-o1.mp2', 'r') as f: for line in f: if 'MP2 correlation energy' in line: energy = re.findall(r"[-+]?\d*\.\d+|\d+", line)[0] print(f"Final MP2 energy: energy Ha") alps-mp-o1.mp2

Here is a solid guide regarding the build. export OUTPUT="alps-mp-$SLURM_ARRAY_TASK_ID-o1

If you have the file, run these commands (Linux/macOS/WSL): run these commands (Linux/macOS/WSL):