On Tue, Aug 31, 2021, Carlos Simmerling wrote:
>$AMBERHOME/bin/mdout_analyzer.py 3.mdout
>Traceback (most recent call last):
> File "/mnt/raidc2/200/amber21/bin/mdout_analyzer.py", line 59, in <module>
> mdout += MdoutClass(f)
>NameError: name 'mdout' is not defined
You can kludge your way around this error by commenting out lines 58-60
in mdout_analyzer.py:
for f in arg:
#try:
# mdout += MdoutClass(f)
#except NameError:
mdout = MdoutClass(f)
But this one still persists:
> File
>"/mnt/raidc2/200/amber21/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
>line 221, in get_data
> self.data[term].add_value(float(term_val))
>KeyError: 'NSTEP'
I don't see any test-cases that involve mdout_analyzer...:-(
....dac
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Received on Tue Aug 31 2021 - 09:00:02 PDT
