Karol M. Langner
Karol M. Langner
Currently, when pulling in updates for the RTD theme we use, I need to manually change the max-width CSS attribute, so that our wide tables render nicely. It would be...
Parsing the step size (nuclear, electronic, magnetic) came up in #225. Would be nice to have, and generally we should think about how to support settings like this which are...
This would be useful after #219.
As noted by @ATenderholt in #178, QChem doesn't enumerate orbitals like Gaussian and others programs do. This is something we should test. In fact, we don't test `aonames` at all.
After revieweing some logfiles and the ADF documentation, it seems to me that `nbasis` as reported by the ADF parser is not what it should be (in all cases). That...
The coordinates we use for vibrational analysis, at least in some cases, is not a stationary point. While this probably does not influence the performance of parsers, it would be...
This feature is being currnetly discussed on the dev mailing list (starting with http://sourceforge.net/p/cclib/mailman/message/32711027/). It would require some rethinking of how cclib handles files in general, but should be possible...
The methods are not currently tested systematically and it is becoming apparent the code would benefit from that (start from #60 and #67).