Quick fix to Jaguar parser for ptnh3_2_H2O_2_2plus output sent in by Jean-Didier Maréchal. Added the output file to regressions, also.
ADF parser: fixed a bug that didn't correctly determine symmetry labels for an unrestricted, d3h calculation (regression file WH6-opt.adfout)
Removing regression ptnh3_2_H2O_2_2plus (Jaguar 7.0) per request of author.
Bug fix, gaussian: frequency displacements were not parsed correctly when that section of the code was re-written back around revision 667 (i think).
etsec, CI and Jaguar: Updated Jaguar parser to extract the correct etsecs (follow on from etsec work around Nov 11 2007). Updated testCI to handle the new values.
Minor fix for bridge __init__.py to handle import error when importing Biopython.
Getting ready for release branch of cclib 0.9
Updated changelog a bit.
Added reference to the paper.
Minor edit
Bump version to 0.9
ADF test file: adding dvb_td files for a TD-DFT calculation
ADF parser: implemented etenergies, etoscs, etsyms, and etsecs. have only tested on dvb_td.adfout and a personal research file.
TD test: adding support for testing the ADF dvb_td logfile.
ADF parser: minor fix to (hopefully) handle transitions with multiple symmetries (A' and A")
Adding a failing testfile supplied by Bill Gunn. It's easy to fix, but before I do, I just want to add some regression tests to make sure I don't mess anything up.
Fixed GAMESS parser so that it does not break when not all MO vectors are printed. This is checked by regression test 2CO.ccsd.aug-cc-pVDZ.out. Still, the outcome is not understandable.
Added 2CO.ccsd.aug-cc-pVDZ.out to GAMESS regression tests - case of not all MO vectors being printed.
Added a few digits to the hartree_to_eV conversion factor (27.2113845).
Lowdin population analysis: moved the routine for calculating S^x and S^(1-x) out of the loop since these only need to be calculated once; results in a significant speed improvement