mirror of https://github.com/QMCPACK/qmcpack.git
nexus: allow the use of ptcl.xml from convert4qmc with qmc.dependencies=(c4q,'particles')
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6741 e5b18d87-469d-4833-9cc0-8cdfa06e9491
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@ -331,7 +331,14 @@ class Qmcpack(Simulation):
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else:
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self.error('incorporating jastrow from '+sim.__class__.__name__+' has not been implemented')
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#end if
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elif result_name=='particles':
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if isinstance(sim,Convert4qmc):
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ptcl_file = result.location
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qi = QmcpackInput(ptcl_file)
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self.input.simulation.qmcsystem.particlesets = qi.qmcsystem.particlesets
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else:
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self.error('incorporating particles from '+sim.__class__.__name__+' has not been implemented')
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# end if
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elif result_name=='structure':
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structure = self.system.structure
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@ -684,7 +684,7 @@ class Convert4qmc(Simulation):
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generic_identifier = 'convert4qmc'
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application = 'convert4qmc'
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application_properties = set(['serial'])
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application_results = set(['orbitals'])
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application_results = set(['orbitals','particles'])
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def set_app_name(self,app_name):
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self.app_name = app_name
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@ -700,6 +700,8 @@ class Convert4qmc(Simulation):
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calculating_result = False
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if result_name=='orbitals':
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calculating_result = True
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elif result_name=='particles':
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calculating_result = True
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else:
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calculating_result = False
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self.error('ability to check for result '+result_name+' has not been implemented')
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@ -713,6 +715,9 @@ class Convert4qmc(Simulation):
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if result_name=='orbitals':
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wfn_file,ptcl_file = input.output_files()
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result.location = os.path.join(self.locdir,wfn_file)
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elif result_name=='particles':
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wfn_file,ptcl_file = input.output_files()
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result.location = os.path.join(self.locdir,ptcl_file)
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else:
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self.error('ability to get result '+result_name+' has not been implemented')
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#end if
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