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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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ValueError:invalid literal for int() with base 10: '\n' #2637

Open liqiang4567 opened 6 months ago

liqiang4567 commented 6 months ago

Hello, I encountered such an error when running the RMG.3.1.0 code, how to solve it:

The File "/ home/XXX/anaconda3 / envs/rmg_latest/lib/python3.7 / site - packages/rmgpy/data/base. Py", line 1386, in load_entry item = Species().from_adjacency_list(species) File "rmgpy/species.py", line 343, in rmgpy.species.Species.from_adjacency_list File "rmgpy/species.py", line 350, in rmgpy.species.Species.from_adjacency_list File "rmgpy/molecule/molecule.py", line 1846, in rmgpy.molecule.molecule.Molecule.from_xyz ValueError: invalid literal for int() with base 10: '\n'

JacksonBurns commented 3 months ago

There's an error in a specification of molecular coordinates somewhere in your input files, most likely.

github-actions[bot] commented 2 weeks ago

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