Modified DCDFTBMD

main
Aditya Wibawa Sakti 2 years ago
parent 54e5e463a3
commit 2e296b4997
  1. 27
      bin/cmmde.py
  2. BIN
      lib/__pycache__/cmmde_msd_com.cpython-310.pyc
  3. BIN
      lib/__pycache__/cmmde_rdf.cpython-310.pyc

@ -449,19 +449,32 @@ mpirun -np {} $QE_COMMAND < cmmd.in > cmmd.out""".format(opt.nproc,opt.nproc),fi
os.system('sbatch run.sh')
if opt.software == 'dcdftb':
if opt.slurm == 'true':
os.system("cp cmmd.in dftb.inp")
with open('run.sh','w') as fout:
print("""#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export OMP_NUM_THREADS={}
cd $PWD
$DCDFTB_COMMAND
mv dftb.out cmmd.out
mv traject traject.xyz""".format(opt.nproc),file=fout)
os.system('sbatch run.sh')
else:
os.system("cp cmmd.in dftb.inp")
with open('run.sh','w') as fout:
print("""#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export OMP_NUM_THREADS={}
cd $PWD
$DCDFTB_COMMAND
mv dftb.out cmmd.out
mv traject traject.xyz""".format(opt.nproc),file=fout)
os.system('sbatch run.sh')
if [-f traject.xyz]; then
mv traject traject.xyz
fi""",file=fout)
os.system("chmod +x run.sh")
os.system('./run.sh')
if opt.software == 'gromacs':
if opt.slurm == 'true':

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