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This is running an example input file (the methylformate one, fwiw):
Traceback (most recent call last): File "rmg.py", line 136, in <module> cProfile.runctx(command, global_vars, local_vars, stats_file) File "/usr/local/Cellar/python/2.7.3/Frameworks/Python.framework/Versions/2.7/lib/python2.7/cProfile.py", line 49, in runctx prof = prof.runctx(statement, globals, locals) File "/usr/local/Cellar/python/2.7.3/Frameworks/Python.framework/Versions/2.7/lib/python2.7/cProfile.py", line 140, in runctx exec cmd in globals, locals File "<string>", line 1, in <module> File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/main.py", line 317, in execute self.initialize(args) File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/main.py", line 234, in initialize self.loadInput(args.file[0]) File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/main.py", line 160, in loadInput readInputFile(path, self) File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/input.py", line 244, in readInputFile exec f in global_context, local_context File "/Users/rwest/Code/RMG-Py/examples/rmg/methylformate/input.py", line 15, in <module> structure=SMILES("COC=O"), File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/input.py", line 85, in species spec, isNew = rmg.reactionModel.makeNewSpecies(structure, label=label, reactive=reactive) File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/model.py", line 297, in makeNewSpecies spec = Species(index=self.speciesCounter+1, label=label, molecule=[molecule], reactive=reactive) File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/model.py", line 62, in __init__ rmgpy.species.Species.__init__(self, index, label, thermo, conformer, molecule, lennardJones, molecularWeight, energyTransferModel, reactive) File "species.py", line 102, in rmgpy.species.Species.__init__ (build/pyrex/rmgpy/species.c:2259) File "species.py", line 161, in rmgpy.species.Species.setPolarizability (build/pyrex/rmgpy/species.c:3414) File "quantity.py", line 558, in rmgpy.quantity.UnitType.__call__ (build/pyrex/rmgpy/quantity.c:10208) rmgpy.quantity.QuantityError: Invalid units ''.
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This is running an example input file (the methylformate one, fwiw):
The text was updated successfully, but these errors were encountered: