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Turned off convergence check when AssumeDFTDone switch is used
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KristapsE committed Nov 9, 2017
1 parent 76446cc commit 03146fb
Showing 1 changed file with 5 additions and 4 deletions.
9 changes: 5 additions & 4 deletions PyDP4.py
Original file line number Diff line number Diff line change
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"""
PyDP4 integrated workflow for the running of MM, DFT GIAO calculations and
DP4 analysis
v0.4
v0.8
Copyright (c) 2015 Kristaps Ermanis, Jonathan M. Goodman
Copyright (c) 2015-2017 Kristaps Ermanis, Jonathan M. Goodman
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
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THE SOFTWARE.
Created on Wed Nov 19 15:26:32 2014
Updated on Mon Jul 30 2015
Updated on Mon Sep 28 2017
@author: ke291
Expand Down Expand Up @@ -296,7 +296,8 @@ def main(filename, ExpNMR, nfiles):
if len(Files2Run) == 0:

if (settings.DFT == 'z' or settings.DFT == 'g' or settings.DFT == 'd') and\
(settings.DFTOpt or settings.PM6Opt or settings.HFOpt or settings.M06Opt):
(settings.DFTOpt or settings.PM6Opt or settings.HFOpt or settings.M06Opt)\
and not settings.AssumeDone:
print "Checking if all geometries have converged"
Ngeoms, Nunconverged, unconverged = Gaussian.CheckConvergence(inpfiles)
if Nunconverged > 0:
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