From 425879e2fc4eac84f6549898296c833a1abb4c64 Mon Sep 17 00:00:00 2001 From: alongd Date: Sat, 16 Mar 2019 20:53:20 -0400 Subject: [PATCH] Enhanced error message of Arkane GaussianLog loadGeometry --- arkane/gaussian.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/arkane/gaussian.py b/arkane/gaussian.py index b4b31b3f33..6c9b81c093 100644 --- a/arkane/gaussian.py +++ b/arkane/gaussian.py @@ -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