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@ -449,19 +449,32 @@ mpirun -np {} $QE_COMMAND < cmmd.in > cmmd.out""".format(opt.nproc,opt.nproc),fi |
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os.system('sbatch run.sh') |
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if opt.software == 'dcdftb': |
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if opt.slurm == 'true': |
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os.system("cp cmmd.in dftb.inp") |
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with open('run.sh','w') as fout: |
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print("""#!/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={} |
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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""".format(opt.nproc),file=fout) |
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os.system('sbatch run.sh') |
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else: |
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os.system("cp cmmd.in dftb.inp") |
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with open('run.sh','w') as fout: |
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print("""#!/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={} |
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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""".format(opt.nproc),file=fout) |
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os.system('sbatch run.sh') |
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if [-f traject.xyz]; then |
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mv traject traject.xyz |
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fi""",file=fout) |
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os.system("chmod +x run.sh") |
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os.system('./run.sh') |
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if opt.software == 'gromacs': |
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if opt.slurm == 'true': |
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