After making some changes that were requested from my mentors on the QTAIM code, I’ve spent today adding a method that reads in .cube files to construct Volume objects. This would allow users to start the Bader calculations from pre-calculated densities and would also make it possible to run tests on a finer grid without causing Travis to complain about the test taking too long without any output.

While adding the read-in routine for the .cube file, I figured out that the write-out routine that has pre-existed has a tiny bug when the grid information is written. cclib assumes the origin to be the leftmost and topmost point in the grid, whereas cube files assume origin to be the center of the grid where the origin is moved into.

I am now generating a sample .cube file with relatively fine grid (.01 angstoms spacing) which would be added to the test (hopefully) tomorrow.