[cclib-devel] Relaxed scan / IRC (Gaussian)

[Martin K. <ma...@bh...>]

Hi all,
 I read the discussion regarding the relaxed scans and I would like to
ask, if there is some agreement how this stuff should be implemented. I
would like to use cclib for digging out data from scans and IRCs. At the
moment I use home-made scripts, but they would need some more
modifications, so it seems better for me to adapt cclib for that purpose.

The main question if I got it correctly is, that Relaxed scan (or IRC)
are series of optimizations, and it is not yet clear, how they should be
stored and presented to outside. With the functionality already in cclib
I see two options.

1. Generate array of results, so for each sub-optimization, the parser
will produce independent data class.

2. Add array, which will hold the progress of scan/IRC. The main (and
only?) data stored in this array will  be the indices for the converged
points. So i.e. the .scfenergies array contains the "raw" energies,
where the e.g. .points array will contain e.g. [23,29,52], with three
points along the scan, where .scfenergies[23] is the energy of the first
converged result. With array of indices it is then quite easy to do all
following manipulations with results, so I would personally prefer this
option.

I am not sure, whether this was not already adressed and solved, so
sorry for eventual off-topic.

Martin