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Zipunsafe #12

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Zipunsafe #12

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a38ad2d
Fix behavior when symnum cannot be determined
tovrstra Oct 9, 2017
6d54be8
Add zip_safe=False option to setup.py
tovrstra Mar 1, 2018
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1 change: 1 addition & 0 deletions setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -93,6 +93,7 @@
package_dir = {'tamkin': 'tamkin'},
packages = ['tamkin', 'tamkin.io', 'tamkin.test'],
scripts=["scripts/tamkin-driver"],
zip_safe=False,
include_package_data=True,
install_requires=['numpy>=1.0', 'nose>=0.11', 'matplotlib>1.1',
'molmod>=1.3.2', 'scipy>=0.17.1'],
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6 changes: 5 additions & 1 deletion tamkin/partf.py
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Expand Up @@ -1013,7 +1013,11 @@ def init_part_fun(self, nma, partf):
from molmod import Molecule
# compute the rotational symmetry number
tmp_mol = Molecule(nma.numbers, nma.coordinates)
self.symmetry_number = tmp_mol.compute_rotsym()
try:
self.symmetry_number = tmp_mol.compute_rotsym()
except ValueError:
self.symmetry_number = 1
print 'WARNING: error while estimating rotational symmetry number.'
else:
self.symmetry_number = 1
print 'WARNING: molecule is too large (%i atoms > 10) to quickly estimate the rotational symmetry number.' % natom
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