Karol M. Langner

This is an afterthought of #12 which would be useful. Currently, if a zip archive is given to cclib with multiple files inside, it complains. It should be able to...

Expand on literature using/citing cclib

4

(this is moved from cclib/cclib.github.io#19) This could go in the docs somewhere.

So the issue of unit test code re-use and redundancy has come up several times. For example: * #599 where `metadata` has its own unit test module because its contents...

Molcas moenergies check

7

Running MOLCAS test for metals to find if `moenergies` values can simply be parsed using split() in case the energy values are very large.

Developer guidelines

20

It'd be useful to have some developer guidelines in our docs, so that we can point contributors to it, and also achieve consensus among ourselves and make our lives easier....

Fix line ending, but not in logfiles

2

See #371 and #531 for context.

Add water-pes job to test suite or regressions

2

This is branched from #281, which was supposed to expand the standard cclib test suite to include anharmonic frequency calculations and constrained scan calculations. Some points: * We'll want to...

Add CH3OH frequency job to unit tests or regressions

2

This is branched from #281, which was supposed to expand the standard cclib test suite to include anharmonic frequency calculations and constrained scan calculations. Some points: * We'll want to...

HOMO/LUMO orbitals and the use of ECP

2

This is for an issue raised by Otero Calvi. See the cclib-devel post (https://sourceforge.net/p/cclib/mailman/message/36026056/) for details.

Add method for determining if a basis set has Cartesian or spherical shells

7

I remember this was supposed to be useful to the Avogadro integration somehow.