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lammps/tools/i-pi/i-pi
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i-pi
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#!/usr/bin/python
"""Main script from which the simulation is run.
Deals with creation of the simulation object, reading the input file and
initialising the system.
Run using:
i-pi input_file.xml
Where 'input_file.xml' should be replaced by the name of the xml input file from
which the system data will be read. For a description of how the input file
should be formatted, see the reference manual.
Functions:
main: Runs the simulation.
"""
import sys
from ipi.engine import simulation
from ipi.inputs.simulation import InputSimulation
from ipi.utils.io.io_xml import *
from ipi.utils.messages import banner, help, verbosity
def main(file_name):
"""Runs the simulation.
Will run automatically when the module is used as a script.
"""
ifile = open(file_name,"r")
xmlrestart = xml_parse_file(ifile) # Parses the file.
ifile.close()
simrestart = InputSimulation()
# Checks the input and partitions it appropriately.
simrestart.parse(xmlrestart.fields[0][1])
# Here we must do this manually; from here on everything should be automated by the messages classes
if simrestart.verbosity.fetch() != "quiet" :
banner()
print " # i-pi starting from input file: ", file_name
if simrestart.verbosity.fetch() != "quiet" and simrestart.verbosity.fetch() != "low" :
print " --- begin input file content --- "
ifile = open(file_name,"r")
for line in ifile.readlines():
print line,
ifile.close()
print " --- end input file content --- "
simul = simrestart.fetch() # Creates the appropriate simulation object.
simul.run()
del simul
#This is what is run if the file is run as a script.
if __name__ == '__main__':
if (len(sys.argv) != 2):
help()
else:
main(sys.argv[1])
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