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Unable to generate Lammps file when I use --molecule-ff EPM2_CO2 #74

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draptis21 opened this issue Oct 11, 2024 · 0 comments
Open

Unable to generate Lammps file when I use --molecule-ff EPM2_CO2 #74

draptis21 opened this issue Oct 11, 2024 · 0 comments

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@draptis21
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Dear Pete,

First of all I would like to thank you for sharing your code with the scientific community.

I recently started testing the CO2.cif and I have this error

" File "/opt/venv/bin/lammps-interface", line 33, in
sys.exit(load_entry_point('lammps-interface==0.2.2', 'console_scripts', 'lammps-interface')())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/venv/lib/python3.11/site-packages/lammps_interface/cli.py", line 17, in main
sim.assign_force_fields()
File "/opt/venv/lib/python3.11/site-packages/lammps_interface/lammps_main.py", line 486, in assign_force_fields
self.add_co2_model(ngraph, ff)
^^^^^^^^^^^^^^^^^^
AttributeError: 'LammpsSimulation' object has no attribute 'add_co2_model'" .

I can't find the error in main code.

Thanks in advance.

Kind Regards,
Dionysis

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