def _taskFactory(self):
"Factory for cp task"
# Uncomment when the CPTask is fixed
config = "[cp.x]\ncpInput: %s\ncpOutput: %s" % (self._inputFile, self._outputFile)
return CPTask(configString=config)
[Launcher]
# parallelization parameters
# if this section is empty - serial mode is used
paraPrefix: mpiexec -n 8
outdir: temp/
[cp.x]
# pw input/output files
cpInput: cp.in
cpOutput: nh3cp.out
#nh3cp.out
"""
if __name__ == "__main__":
cp = CPTask(configString=configString)
cp.syncSetting()
cp.output.parse()
print cp.output.property('trajectory')['pos']
print cp.output.property('trajectory')['vel']
print cp.output.property('trajectory')['forces']
print cp.output.property('trajectory')['etot']
print cp.output.property('trajectory')['time']
print cp.output.property('trajectory')['step']
__author__ = "Nikolay Markovskiy"
__date__ = "$May 17, 2010 6:34:30 PM$"
[Launcher]
# parallelization parameters
# if this section is empty - serial mode is used
paraPrefix: mpiexec -n 8
outdir: temp/
[cp.x]
# pw input/output files
cpInput: cp.in
cpOutput: nh3cp.out
#nh3cp.out
"""
if __name__ == "__main__":
cp = CPTask(configString = configString)
cp.syncSetting()
cp.output.parse()
print cp.output.property('trajectory')['pos']
print cp.output.property('trajectory')['vel']
print cp.output.property('trajectory')['forces']
print cp.output.property('trajectory')['etot']
print cp.output.property('trajectory')['time']
print cp.output.property('trajectory')['step']
__author__="Nikolay Markovskiy"
__date__ ="$May 17, 2010 6:34:30 PM$"
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.cptask import CPTask
configString = """
# all the relevant input files must be preconfigured for specific tasks
# before using this class
[Launcher]
# parallelization parameters
# if this section is empty - serial mode is used
paraPrefix: mpiexec -n 8
outdir: temp/
[cp.x]
# pw input/output files
cpInput: cp.in
cpOutput: cp.out
"""
if __name__ == "__main__":
cp = CPTask(configString = configString)
cp.launch()
__author__="Nikolay Markovskiy"
__date__ ="$May 17, 2010 4:21:30 PM$"
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE.txt for license information.
#
# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
from qecalc.qetask.cptask import CPTask
configString = """
# all the relevant input files must be preconfigured for specific tasks
# before using this class
[Launcher]
# parallelization parameters
# if this section is empty - serial mode is used
paraPrefix: mpiexec -n 8
outdir: temp/
[cp.x]
# pw input/output files
cpInput: cp.in
cpOutput: cp.out
"""
if __name__ == "__main__":
cp = CPTask(configString=configString)
cp.launch()
__author__ = "Nikolay Markovskiy"
__date__ = "$May 17, 2010 4:21:30 PM$"