Today, I started by rebasing PR #884 against master branch following the PR merge for #883 yesterday. Then, I tried to increase the coverage of the unit tests for the bridge by tweaking the test functions. One thing I tried to do is to read in log file and fchk files for the tests. Currently, only fchk files are read in the test suite. I tested if using log file would improve the coverage, because openbabel does not read too much information from fchk files at the moment, therefore affecting the number of attributes imported in cclib.

Then, I tried to dip my feet into QTAIM part. The logical first step would be to evaluate the charge densities from the MO coefficients and the basis sets. For the basis sets, cclib stores the information in gbasis, which is in the format used in PyQuante. I had spent some time reading their documentation to get a grip of how the coefficients involved in the basis functions of the GTOs used in calculation are represented in gbasis attribute.

Next step would be to actually generate the charge densities and see if it matches what is expected. Perhaps I could try to generate a plot fixing one dimension (so as a two-dimensional cross section) and see if it matches what is expected.