PDOS String Reads labels

[ajm143]

This is a first draft of pdos string reading labels as well as atom species. It is an attempt to solve Issue #31 . Expected behaviour:

• PDOS: "Si:Exi" --> Match only the Si that is labelled Exi
• PDOS: "Si" --> Match all the Si that are not labelled Exi
• PDOS: Si --> Match all of the Si regardless of label or not.

I have made extensive use of the test-suite to catch as many different scenarios as I can. Fresh eyes are valuable now.

N.B. This includes PR #48 as I required a working test suite. I suggest we accept #48 first.

[jryates]

@ajm143 we are getting three tests failing.

All done. ERROR: only 30 out of 33 tests passed.
Failed tests in:
    /Users/yates/Documents/CODE/optados/optados/test-suite/tests/testopt_pdos_match_inc_label
    /Users/yates/Documents/CODE/optados/optados/test-suite/tests/testopt_pdos_match_label
    /Users/yates/Documents/CODE/optados/optados/test-suite/tests/testopt_pdos_match_not_label

These all use: Si2.pdos_fmt.bz2 -> ../../checkpoints/Si2_core/Si2.pdos_fmt.bz2

I have reproduced this with gfortran on osx and ifort in TCM. The pdos spectra are a bit different. I suspect something has got mixed up in your benchmarks - however, it would be best if you can repeat and confirm.