neb2.py
b956107fc6f1lammm-master-deprecated

neb2.py
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			#!/usr/local/bin/python

			# combine final snapshots from multiple NEB dump files into 1 dump file
			# Syntax: neb2.py dfinal dfile1 dfile2 ...
			# dfinal = new combined dump file
			# dfile1, dfile2, ... = NEB output dump files from each replica,
			# in correct order

			# for M replicas, final snapshots are renumbered in final file from 1 to M

			import sys,os
			path = os.environ["LAMMPS_PYTHON_TOOLS"]
			sys.path.append(path)
			from dump import dump

			if len(sys.argv) < 5:
			print "Syntax: neb2.py dfinal dfile1 dfile2 ..."
			sys.exit()

			dfinal = sys.argv[1]
			files = sys.argv[2:]

			if os.path.exists(dfinal): os.remove(dfinal)

			n = 1
			for file in files:
			one = dump(file)
			t = one.time()
			one.tselect.one(t[-1])
			one.snaps[-1].time = n
			one.write(dfinal,1,1)
			n += 1