ADF: fix a skip_lines in orbital energies
Unittests: add a summary of failures at the end for convenience
Turn optdone into a list everywhere and make sure it is not set before parsing (should only be set when appropriate)
Unittests: check that optdone is not set for SP jobs
Rename set_scalar to set_attribute, since it can be used for lists, too
Use set_attribute in more places
NWChem: parse optdone
Molpro: remove unecessary atomnos initialization
Psi: add basic CISD run for water
Gaussian: fix a typo I introduced with PR #104
Gaussian: trim inputcoords along with atomcoords (fixes a regression)
ADF: fix a typo I made in PR #104
Jaguar: adjust classes for old unit tests and fix mocoeffs for them
Merge pull request #104 from langner/master

Some minor improvements