Q-Chem: fix for parsing geometries in fragment jobs

For now, remove "non-supersystem" geometries. The first geometry parsed
should always be the full, non-fragmented system. This will have to be
changed once fragment jobs are parsed properly.
Merge pull request #135 from berquist/qchem

Q-Chem: fix for parsing geometries in fragment jobs
Regressions: Add commented placeholders for missing unconverged geopt jobs (#103)
Regressions: add unconverged GeoOpt test for Firefly (see #103)
Merge pull request #137 from langner/tests

More updates to tests
Fix typo in comment
Regressions: add GeoOpt with FULLSCF option for ADF 2013 and 2014 (see #83)
Regressions: also do unit tests GeoOpt logfiles with FULLSCF option
Regressions: quick fix for ADF2014.01/dvb_gopt_b_fullscf
ADF: simplify and describe initial INPUT FILE block
GAMESS-UK: add unit tests for version 8.0
GAMESS-UK: customized SP_un test not needed for version 8.0
Merge pull request #138 from langner/adf

ADF geometry optimization regression with FULLSCF
GAMESS-UK: Create both KS and HF logfiles for SP, SPun and GOPT unit tests (other files moved to regressions)
GAMESS-UK: move unused unit test logfiles for version 7.0 to regressions
Regressions: add unconverged geopt for GAMESS-UK (some slight modification needed)
Merge pull request #139 from langner/gamess-uk

Update GAMESS-UK unit tests (version 8.0)
Psi: customize GeoOpt/testoptdone unittest
Psi: prevent parsing atomcoords doubly for geoopt
Psi: append to scfenergies instead of overwriting