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Update gen.py | compatibility with VASP #529

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Aug 31, 2021
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Update gen.py | compatibility with VASP #529

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2 changes: 2 additions & 0 deletions dpgen/data/gen.py
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Original file line number Diff line number Diff line change
Expand Up @@ -534,6 +534,8 @@ def coll_vasp_md(jdata) :
#dlog.info("md_nstep", md_nstep)
if nforce == md_nstep :
valid_outcars.append(outcar)
elif md_nstep == 0 and nforce == 1 :
valid_outcars.append(outcar)
else:
dlog.info("WARNING : in directory %s nforce in OUTCAR is not equal to settings in INCAR"%(os.getcwd()))
arg_cvt = " "
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