Edit apps/scripts/parsers/gaussian-03.egradvec and comment out lines 38 (if () {... ) and 70 (}):
diff --git a/ecce-v7.0/scripts/parsers/gaussian-03.egradvec b/ecce-v7.0/scripts/parsers/gaussian-03.egradvec index a2f5633..4a4b691 100755 --- a/ecce-v7.0/scripts/parsers/gaussian-03.egradvec +++ b/ecce-v7.0/scripts/parsers/gaussian-03.egradvec @@ -35,7 +35,7 @@ $| = 1; #Don't parse gradients for runtypes with geometry optimization #since we can't match gradients with correct geometry. -if (!($runtype =~ /Geo/i)) { +#if (!($runtype =~ /Geo/i)) { $natom = 0; while () { if (/-----/) { last; } @@ -67,4 +67,4 @@ if (!($runtype =~ /Geo/i)) { } print "units:\nHartree/Bohr\n"; print "END\n"; -} +#} --
No comments:
Post a Comment