add_restart_inp()
ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
os.chdir('..')
- elif task.type == 'remd':
+ elif task.type == 'remd' or task.type == 'dock':
os.chdir(task.jobdirname)
add_restart_inp()
tmp1=json.loads(task.remd_multi_m)
f2.write(line)
os.remove('file_wham.inp')
os.rename('file_wham.tmp','file_wham.inp')
+ if task.type == 'dock':
+ with open('pbs8.csh','r') as f1, open ('pbs8.tmp','w') as f2:
+ for line in f1:
+ if 'generator_v13' in line:
+ f2.write('#'+line)
+ else:
+ f2.write(line)
+ os.remove('pbs8.csh')
+ os.rename('pbs8.tmp','pbs8.csh')
ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs8.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
os.chdir('..')
return