[lammps-users] Not sure if the bug is in restart2data or pizza.py

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1

I converted a restart file into a data file using
restart2data and then tried to process it further with
pizza.py. However, I got this error:

d = data("dataPESurfCalc.dat.relaxed")
Traceback (most recent call last):
  File "<stdin>", line 1, in ?
  File "/usr/local/pizza-14Apr07/src/data.py", line
132, in __init__
    raise StandardError,"invalid section s in data file&quot; line
StandardError: invalid section 2 1 0 2.82665 2.82665 0
0 0 in data file

I noticed that the data file from restart2data (which
has been compressed and attached) had the following
lines:

Pair Coeffs

Atoms

with nothing but blank lines in between the "Pair
Coeffs" and "Atoms" lines. Once I got rid of the "Pair
Coeffs" line, pizza.py appeared to accept the file
without complaint.

I'm not sure if the blame lies with restart2data for
producing the "Pair Coeffs" or with pizza.py for not
accepting it.

dataPESurfCalc.dat.relaxed.bak.gz (20.3 KB)

2

This was likely a restart file that doesn't store pair coeff info,
so I guess restart2data.cpp shouldn't produce the entry.
I'll post a patch ...

Thanks,
Steve