mirror of https://github.com/lammps/lammps.git
33 lines
801 B
Python
Executable File
33 lines
801 B
Python
Executable File
#!/usr/local/bin/python
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# combine final snapshots from multiple NEB dump files into 1 dump file
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# Syntax: neb2.py dfinal dfile1 dfile2 ...
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# dfinal = new combined dump file
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# dfile1, dfile2, ... = NEB output dump files from each replica,
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# in correct order
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# for M replicas, final snapshots are renumbered in final file from 1 to M
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import sys,os
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path = os.environ["LAMMPS_PYTHON_TOOLS"]
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sys.path.append(path)
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from dump import dump
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if len(sys.argv) < 5:
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print "Syntax: neb2.py dfinal dfile1 dfile2 ..."
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sys.exit()
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dfinal = sys.argv[1]
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files = sys.argv[2:]
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if os.path.exists(dfinal): os.remove(dfinal)
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n = 1
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for file in files:
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one = dump(file)
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t = one.time()
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one.tselect.one(t[-1])
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one.snaps[-1].time = n
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one.write(dfinal,1,1)
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n += 1
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