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2,976
Posted By raymondg
awk ' BEGIN {print...
awk '
BEGIN {print "Compound\tState\tMethod\tEnergy"}
FNR==1 {n=split(FILENAME, T, "-")
printf "%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet",...
2,976
Posted By raymondg
I'm on a max OS X 10.10
I'm on a max OS X 10.10
2,976
Posted By raymondg
Sorry I get a syntax error on the line printf...
Sorry I get a syntax error on the line
printf "%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT"

awk: syntax error at source line 4
context is
...
2,976
Posted By raymondg
the energy which would needs to be placed there...
the energy which would needs to be placed there is the "FINAL SINGLE POINT ENERGY" which shows up after the keyword "Hurray" shows up.
I had written a code in mathematica to deal it but shell is so...
2,976
Posted By raymondg
I just want to read energies from them and make a...
I just want to read energies from them and make a table as I showed in the fomer post.
and I can only classify the energies in those tables if I have file names.
and the file names are different...
2,976
Posted By raymondg
ok, there's something here I try to say it in...
ok, there's something here
I try to say it in a logical manner
inside my home folder there are subfolder and inside the subfolder there are log files.
each subfolder name is the formula of a...
2,976
Posted By raymondg
thanks so much Corona688 I updated the post...
thanks so much Corona688 I updated the post adding an example log file.
2,976
Posted By raymondg
Reading a log file
Hi,

I'm trying to write a script to go through few folders read some log files and make a list from the data.

the log files are in few steps each step having a final energy but I need to read...
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