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small fixes 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6408 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2014-11-26 18:24:36 +00:00
parent e1563ef7c4
commit 77d9ea6a80
2 changed files with 5 additions and 1 deletions
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2
nexus/library/machines.py
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@ -1159,7 +1159,7 @@ class Supercomputer(Machine):
job.run_options.add(n='-n '+str(job.processes))
#end if
if 'd' in self.aprun_options and job.threads>1:
job.run_options.add('-d '+str(job.threads))
job.run_options.add(d='-d '+str(job.threads))
#end if
if 'N' in self.aprun_options and job.processes_per_node!=None:
job.run_options.add(N='-N '+str(job.processes_per_node))

4
nexus/library/pwscf_input.py
View File

@ -1317,6 +1317,7 @@ def generate_scf_input(prefix = 'pwscf',
outdir = 'pwscf_output',
input_dft = None,
exx_fraction = None,
exxdiv_treatment = None,
ecut = 200.,
ecutrho = None,
ecutfock = None,
@ -1413,6 +1414,9 @@ def generate_scf_input(prefix = 'pwscf',
if exx_fraction!=None:
pw.system.exx_fraction = exx_fraction
#end if
if exxdiv_treatment!=None:
pw.system.exxdiv_treatment = exxdiv_treatment
#end if
if ecutfock!=None:
pw.system.ecutfock = ecutfock
#end if