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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4921 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-30 23:12:56 +00:00
parent a71eb75caa
commit 083aebc785
2 changed files with 12 additions and 9 deletions
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12
tools/python/neb1.py
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@ -12,16 +12,18 @@
# only atoms of itype in dfile2,...,dfileN are added to dfinal # only atoms of itype in dfile2,...,dfileN are added to dfinal
import sys,os import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]
sys.path.append(path)
from dump import dump
from dump import dump from dump import dump
if not globals().has_key("argv"): argv = sys.argv
if len(argv) < 5: if len(sys.argv) < 5:
print "Syntax: neb1.py dfinal itype dfile1 dfile2 ..." print "Syntax: neb1.py dfinal itype dfile1 dfile2 ..."
sys.exit() sys.exit()
dfinal = argv[1] dfinal = sys.argv[1]
itype = int(argv[2]) itype = int(sys.argv[2])
files = argv[3:] files = sys.argv[3:]
tstr = "$type == %d" % itype tstr = "$type == %d" % itype

9
tools/python/neb2.py
View File

@ -9,15 +9,16 @@
# for M replicas, final snapshots are renumbered in final file from 1 to M # for M replicas, final snapshots are renumbered in final file from 1 to M
import sys,os import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]
sys.path.append(path)
from dump import dump from dump import dump
if not globals().has_key("argv"): argv = sys.argv
if len(argv) < 5: if len(sys.argv) < 5:
print "Syntax: neb2.py dfinal dfile1 dfile2 ..." print "Syntax: neb2.py dfinal dfile1 dfile2 ..."
sys.exit() sys.exit()
dfinal = argv[1] dfinal = sys.argv[1]
files = argv[2:] files = sys.argv[2:]
if os.path.exists(dfinal): os.remove(dfinal) if os.path.exists(dfinal): os.remove(dfinal)