H_Abstraction for transition state group training
Modify the database to work for H abstraction
Implementing NEB via the ASE package
Move runInterpolation from GaussianTS into parent QMReaction class

Most of this should be general to Gaussian and MOPAC
Make tsScript try to run Nudged Elastic Band
fixup! Move runInterpolation from GaussianTS into parent QMReaction class
Making NEB more general for Mopac and Gaussian.

Reading the start and end geometries directly from the MOL files,
instead of from (optimized) log files.
Running calculations with EMT
Running calculations with MOPAC
Try using PM7
Try to use FIRE optimizer - wasn't as good.
Turn on log file
Try turning on climbing after initial NEB optimization.

Doesn't work very well :-/
Try FIRE with Climbing after initial NEB worked.

THis still takes for ever
Give up on climbing. It's not working (or takes a long time to converge)
Find the highest image after the NEB and save that geometry.

This should be our guess of the TS geometry.
Generalize runNEB command in QMReaction class

This was previously done, but was too general so it
was not functional later. This should now use a
`setCalculator` method which should reside in the
child classes that sets up the specific calcular
(Mopac, Gaussian) to work with the NEB class in ASE.
Setup the gaussian calculator to work with ASE

The NEB class requires a calculator to be specified for each image.
This cycles through the necessary images and sets up gaussian for
ASE.
Setup the mopac calculator to work with ASE

The NEB class requires a calculator to be specified for each image.
This cycles through the necessary images and sets up mopac for
ASE.
Fixes to the NEB protocol for gaussian

A few line changes to avoid some bugs introduced in
previous commits