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__ = "$May 17, 2010 4:21:30 PM$"