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Enhanced error message of Arkane GaussianLog loadGeometry
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alongd committed Mar 17, 2019
1 parent 59aad7a commit 46551c1
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion arkane/gaussian.py
Original file line number Diff line number Diff line change
Expand Up @@ -149,7 +149,10 @@ def loadGeometry(self):
number = numpy.array(number, numpy.int)
mass = numpy.array(mass, numpy.float64)
if len(number) == 0 or len(coord) == 0 or len(mass) == 0:
raise InputError('Unable to read atoms from Gaussian geometry output file {0}'.format(self.path))
raise InputError('Unable to read atoms from Gaussian geometry output file {0}. '
'Make sure the output file is not corrupt.\nNote: if your species has '
'50 or more atoms, you will need to add the `iop(2/9=2000)` keyword to your '
'input file so Gaussian will print the input orientation geomerty.'.format(self.path))

return coord, number, mass

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