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