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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 ''.