Thanks very much for your detailed explanation.
Something seems more complicated, because the error also appears in the bash
python nw_rtparse.py -xdipole -px -tkickx h2o.log > x.dat
Traceback (most recent call last):
File "nw_rtparse.py", line 381, in <module>
main()
File "nw_rtparse.py", line 322, in main
raise Exception ('Failed to read in data from file: '+'"'+fname1+'"')
Exception: Failed to read in data from file: "h2o.log".
The x.dat contains the following
NWChem Real-time TDDFT output parser
- ======================================
-
- Runtime options
- ---------------
- compare = False
- target = dipole
- tolerance = 1e-05
- delim =
- polarization = x
- header = True
- zero = False
- tag = kickx
- geom = system
- spin = closedshell
- File 1
- ------
- Filename: "h2o.log"
Is it complete and correct?
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