[cclib-devel] What remains to be done

[Noel O'B. <bao...@gm...>]

Hello all,

We need to resolve the remaining regression and test failures.

Molpro cannot currently handle symmetrical molecules. So we need a
pass on the test failures. For the next version of cclib, we should
try to make it handle these molecules if possible.

There's a Gaussian failure with IOP(7/33)=1 (or something like this).
I think that Karol uploaded this. The input file isn't provided, but
could you redo this with IOP(3/33=1, 3/36=-1) and POP=FULL? I want to
sort out once and for all whether it is possible for us to handle
this, or at least not to crash.

There are two ADF failures: now is the time to decide whether we can
handle these. In the next version of cclib, we seriously need to
consider parsing the 'checkpoint' files or whatever they're called,
instead. This should be a lot less work.

There's a Molpro regression failure for C_bigbasis_cart or something.
Can Molpro do TD-DFT? If so, please upload a test file.

And that's it, I think. The methods and bridges are working fine. I
thought about adding a new feature to ccget for converting to json
format, but we are past the point for new features for cclib 0.8.

Noel