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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
This commit is contained in:
Yubo “Paul” 2016-02-02 23:44:38 +00:00
parent 45f4fb5e98
commit 18d606a08d
2 changed files with 14 additions and 2 deletions
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9
nexus/library/qmcpack.py
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@ -331,7 +331,14 @@ class Qmcpack(Simulation):
else:
self.error('incorporating jastrow from '+sim.__class__.__name__+' has not been implemented')
#end if
elif result_name=='particles':
if isinstance(sim,Convert4qmc):
ptcl_file = result.location
qi = QmcpackInput(ptcl_file)
self.input.simulation.qmcsystem.particlesets = qi.qmcsystem.particlesets
else:
self.error('incorporating particles from '+sim.__class__.__name__+' has not been implemented')
# end if
elif result_name=='structure':
structure = self.system.structure

7
nexus/library/qmcpack_converters.py
View File

@ -684,7 +684,7 @@ class Convert4qmc(Simulation):
generic_identifier = 'convert4qmc'
application = 'convert4qmc'
application_properties = set(['serial'])
application_results = set(['orbitals'])
application_results = set(['orbitals','particles'])
def set_app_name(self,app_name):
self.app_name = app_name
@ -700,6 +700,8 @@ class Convert4qmc(Simulation):
calculating_result = False
if result_name=='orbitals':
calculating_result = True
elif result_name=='particles':
calculating_result = True
else:
calculating_result = False
self.error('ability to check for result '+result_name+' has not been implemented')
@ -713,6 +715,9 @@ class Convert4qmc(Simulation):
if result_name=='orbitals':
wfn_file,ptcl_file = input.output_files()
result.location = os.path.join(self.locdir,wfn_file)
elif result_name=='particles':
wfn_file,ptcl_file = input.output_files()
result.location = os.path.join(self.locdir,ptcl_file)
else:
self.error('ability to get result '+result_name+' has not been implemented')
#end if