[使用python提交slurm作业

Question

所以我有下面的foo.sh

#!/bin/bash
#SBATCH -A research
#SBATCH -p long
#SBATCH --mem-per-cpu=1024
#SBATCH -N 1
#SBATCH -n 24
#SBATCH -t 2-00:00:00
#SBATCH --mail-type=END
#SBATCH --exclude=node37

module load Gaussian/09revC

export GAUSS_SCRDIR=/scratch/$USER.$SLURM_JOBID
/bin/mkdir -p $GAUSS_SCRDIR

g09 $1

/bin/rm -rf $GAUSS_SCRDIR

而且我从另一个名为commit.sh的bash文件中调用foo.sh

#!/bin/bash
sbatch gauss_sub.sh 00_molecule_name_some_method.com
sbatch gauss_sub.sh 01_molecule_name_some_method.com
sbatch gauss_sub.sh 02_molecule_name_some_method.com

这将提交多个作业。

我想将submit.sh更改为将调用foo.sh的python文件，并为其提供参数，该参数将在foo.sh中变为$ 1，python不应等待作业完成。知道我该怎么做。

同样，Molecular_name和some_method是我将在for循环中提供的变量

模板python脚本Submit.py

for molecule_name in molecules:
    for some_method in methods:
        foo.sh molecule_name some_method

错误

/bin/mkdir: cannot create directory ‘/scratch’: Permission denied
PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.
File name = /scratch/USERNAME./Gau-41212.inp
In source file ml0.f, at line number 181
PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.
File name = /scratch/USERNAME./Gau-41213.inp
In source file ml0.f, at line number 181

Answer 1

使用Subprocess

import subprocess
for molecule_name in molecules:
    for some_method in methods:
        command1 = subprocess.Popen(['foo.sh', molecule_name, some_method])