cclib/cclib — pull request #44 by ATenderholt (2014-02-27 02:16:08+00:00)
Title: ORCA: handle new TD info section (electric dipole version)

Fixes two errors, but creates two failures:

```
======================================================================
FAIL: testenergies (testTD.OrcaTDDFTTest)
Is the l_max reasonable?
----------------------------------------------------------------------
Traceback (most recent call last):
File "/Users/adam/cclib/test/testTD.py", line 24, in testenergies
self.assertInside(self.data.etenergies[idx_lambdamax], 41000, 5000)
File "/Users/adam/cclib/test/bettertest.py", line 34, in assertInside
raise self.failureException(msg or '%r != %r (+-%r)' % (first,second,error))
AssertionError: 48696.900000000001 != 41000 (+-5000)

======================================================================
FAIL: testoscs (testTD.OrcaTDDFTTest)
Is the maximum of eotscs in the right range?
----------------------------------------------------------------------
Traceback (most recent call last):
File "/Users/adam/cclib/test/testTD.py", line 96, in testoscs
self.assertInside(max(self.data.etoscs), 1.1, 0.1)
File "/Users/adam/cclib/test/bettertest.py", line 34, in assertInside
raise self.failureException(msg or '%r != %r (+-%r)' % (first,second,error))
AssertionError: 0.94334637700000001 != 1.1 (+-0.1)

----------------------------------------------------------------------
```

The values that lead to the assertion error appear to be correct (i.e. from the file). Shall we update the ORCA test accordingly?