A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export OMP_NUM_THREADS=1
cd $PWD
$DCDFTB_COMMAND
mv dftb.out cmmd.out
mv traject traject.xyz