mirror of https://github.com/QMCPACK/qmcpack.git
nexus: small fix for pwscf restarts
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@ -221,16 +221,17 @@ class Pwscf(Simulation):
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fobj.close()
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not_converged = 'convergence NOT achieved' in output
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time_exceeded = 'Maximum CPU time exceeded' in output
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user_stop = 'Program stopped by user request' in output
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run_finished = 'JOB DONE' in output
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restart = run_finished and self.restartable \
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and (not_converged or time_exceeded)
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restartable = not_converged or time_exceeded or user_stop
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restart = run_finished and self.restartable and restartable
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if restart:
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self.save_attempt()
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self.input.control.restart_mode = 'restart'
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self.reset_indicators()
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else:
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self.finished = run_finished
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self.failed = not_converged or time_exceeded
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self.failed = restartable
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#end if
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#end def check_sim_status
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@ -881,12 +881,13 @@ class Simulation(NexusCore):
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#end for
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if len(filepaths)>0:
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prefix = self.identifier+'_attempt'
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n=1
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n=0
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for dir in os.listdir(self.locdir):
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if dir.startswith(prefix):
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n=max(n,int(dir.replace(prefix,'')))
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#end if
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#end for
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n+=1
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attempt_dir = os.path.join(self.locdir,prefix+str(n))
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os.makedirs(attempt_dir)
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for filepath in filepaths:
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