we can't seem to get mdout_analysis.py to work (AmberTools 21).
I also see the error on the reflector without any replies.
Does it work for anyone else?
$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
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
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'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/mnt/raidc2/200/amber21/bin/mdout_analyzer.py", line 61, in <module>
mdout = MdoutClass(f)
File
"/mnt/raidc2/200/amber21/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
line 87, in __init__
self.get_data()
File
"/mnt/raidc2/200/amber21/lib/python3.8/site-packages/mdoutanalyzer/mdout.py",
line 223, in get_data
self.data[term] = np.zeros(self.num_terms).view(DataSet)
TypeError: 'float' object cannot be interpreted as an integer
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Received on Tue Aug 31 2021 - 07:30:02 PDT
