48 lines
1.4 KiB
Python
48 lines
1.4 KiB
Python
import os
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import shutil
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import glob
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import re
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import string
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import sys
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import time
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import socket # for gethostname()
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import getpass # for getuser()
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import re
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from chempy import feedback
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# "do" is the preferred command for running tinker
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def do(run_prefix):
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if feedback['bmin']:
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print(" "+str(__name__)+': launching %s...'%bmin_path)
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if hasattr(sys.stdout,"flush"):
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sys.stdout.flush()
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for a in [ ".m1", ".m2", ".log", ".out" ]:
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if os.path.exists(run_prefix + a):
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os.unlink(run_prefix + a)
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pth = "."
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# pth = os.getcwd()
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# pth = re.sub(r".*\/"+getpass.getuser()+"\/",'',pth)
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# cmd = "rsh "+socket.gethostname()+" "+bmin_path+" "+pth+"/"+run_prefix
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cmd = bmin_path+" "+pth+"/"+run_prefix
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print(cmd)
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os.system(cmd)
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while 1:
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if os.path.exists(run_prefix+".out"): break
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time.sleep(0.1)
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if feedback['bmin']:
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os.system("cat bmintmp.log")
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print(" "+str(__name__)+': bmin job complete. ')
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if hasattr(sys.stdout,"flush"):
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sys.stdout.flush()
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if 'SCHRODINGER' in os.environ:
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base = os.environ['SCHRODINGER']
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bmin_path = base + '/bmin'
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# os.environ['MMSHARE_EXEC'] = '/apps/schrodinger/mmshare-v10028/bin/Linux-x86'
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# os.environ['MMOD_EXEC'] = '/apps/schrodinger/macromodel-v71008/bin/Linux-x86'
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# bmin_path = os.environ['MMOD_EXEC']+"/bmin"
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else:
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bmin_path = "bmin"
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