diff --git a/nexus/library/qmcpack.py b/nexus/library/qmcpack.py index 9e09593e6..ef1bcae07 100644 --- a/nexus/library/qmcpack.py +++ b/nexus/library/qmcpack.py @@ -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 diff --git a/nexus/library/qmcpack_converters.py b/nexus/library/qmcpack_converters.py index dc39ce976..955ead983 100644 --- a/nexus/library/qmcpack_converters.py +++ b/nexus/library/qmcpack_converters.py @@ -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