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nexus: fix for structure dependency resolution 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7384 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2016-12-28 21:58:18 +00:00
parent 165ebe2c18
commit a84adc6e3f
2 changed files with 5 additions and 5 deletions
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1
nexus/library/pwscf.py
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@ -190,6 +190,7 @@ class Pwscf(Simulation):
relstruct = result.structure.copy()
relstruct.change_units('B')
self.system.structure = relstruct
self.system.remove_folded()
#structure = self.system.structure
#structure.change_units('B')

9
nexus/library/qmcpack.py
View File

@ -365,11 +365,10 @@ class Qmcpack(Simulation):
self.error('incorporating particles from '+sim.__class__.__name__+' has not been implemented')
# end if
elif result_name=='structure':
structure = self.system.structure
relstruct = result.structure
structure.pos = relstruct.positions.copy()
structure.set_elem(relstruct.atoms)
relstruct = result.structure.copy()
relstruct.change_units('B')
self.system.structure = relstruct
self.system.remove_folded()
self.input.incorporate_system(self.system)
elif result_name=='cuspcorr':