error running test

[alberto-fraccarollo]

Hi,
I installed last version of lammps-interface present in github repository, but running the example I receive this error:

Traceback (most recent call last):
File "/usr/local/bin/lammps-interface", line 33, in
sys.exit(load_entry_point('lammps-interface==0+unknown', 'console_scripts', 'lammps-interface')())
File "/usr/local/bin/lammps-interface", line 25, in importlib_load_entry_point
return next(matches).load()
File "/usr/lib/python3.10/importlib/metadata/init.py", line 171, in load
module = import_module(match.group('module'))
File "/usr/lib/python3.10/importlib/init.py", line 126, in import_module
return _bootstrap._gcd_import(name[level:], package, level)
File "", line 1050, in _gcd_import
File "", line 1027, in _find_and_load
File "", line 1006, in _find_and_load_unlocked
File "", line 688, in _load_unlocked
File "", line 883, in exec_module
File "", line 241, in _call_with_frames_removed
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/cli.py", line 3, in
from .lammps_main import LammpsSimulation
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/lammps_main.py", line 11, in
from . import ForceFields
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/ForceFields.py", line 25, in
from .Molecules import *
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/Molecules.py", line 7, in
from .structure_data import MolecularGraph
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/structure_data.py", line 14, in
from .mof_sbus import InorganicCluster, OrganicCluster
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/mof_sbus.py", line 1553, in
add_distance_matrix(InorganicCluster['Cu']['Cu Paddlewheel'])
File "/usr/local/lib/python3.10/dist-packages/lammps_interface-0+unknown-py3.10.egg/lammps_interface/mof_sbus.py", line 11, in add_distance_matrix
if(float('.'.join(nx.version.split('.')[:2])) >= 2.0):
ValueError: could not convert string to float: '3.0rc1'

How could I fix.it?
Regards

Alberto

[ltalirz]

Hi Alberto,

looks like the networkx version you are using has a version that lammps interface does not understand. Perhaps try installing it with "networkx<3"?

In any case, I am not using lammps-interface at the moment (and haven't done so in a while).
This package is looking for a new maintainer (in my last email exchange with Pete Boyd, the original author of this package also expressed this intention).

@peteboyd Shall we add a note to the README about this?

[ltalirz]

I suspect my last pull request will have fixed this #60

You can try installing from source and let me know whether it works