Does not print all information as in the examples about xyz2tab HOT 4 CLOSED

The AttributeError: '_io.TextIOWrapper' object has no attribute 'reconfigure' could be from an older Python version. I think if you upgrade to a more recent Python version there will be no error message. However, this is only important for Windows, so you can leave that line commented (in case you're using Linux or MacOS).

Regarding your second problem. I don't know how the atom coordinates are arranged in h2o.com (Is this an input file for a program?). The script accepts only standard xyz files. Please check https://en.wikipedia.org/wiki/XYZ_file_format and if the atom coordinates are arranged in a similar way in h2o.com. You can also post your file her, so that I can check it.

from xyz2tab.

Hey, thanks.
I tried python2.7, python3, python3.10, python3.11, python3.6 and python3.9 versions and I always get the same errors.
Commenting the line above is the only way to avoid the direct error at macOS Ventura. Then the second error appears.
Sorry for the extension. It is in standard xyz format for the testing only:
cat h2o.xyz
3
0 1
O 2.00277523 1.06845512 0.00000000
H 2.96277523 1.06845512 0.00000000
H 1.68232065 1.97339095 0.00000000

Could be the problem anaconda?
python -V
Python 3.6.9 :: Anaconda, Inc.

from xyz2tab.

The coordinates are fine. Tried them with the script on Ventura as well. But I don't use the Anaconda package to run Python programs. I'm also not very familiar with the Anaconda environment. What happens if you remove the line breaks starting from line 443 (or 442):
dist_df['distance_radii'] = (dist_df['cov_radius1'] + dist_df['cov_radius2'])+(dist_df['cov_radius1'] + dist_df['cov_radius2'])*radii_ext

from xyz2tab.

I got the following output from your coordinates after executing the script:

python3 xyz2tab.py h2o.xyz

Filename : h2o.xyz
Number of atoms : 3
Sum formula : H₂O
Formula weight : 18.02 g/mol
Excluded atoms : None
Excluded elements : None
Included contacts : None
Covalent radius + : 8.00 %

from xyz2tab.