Karol M. Langner
Karol M. Langner
So we cannot do absolute import for these currently, because test file don't get installed. I guess it makes sense to move the utils (current `common`) to the installed part...
I suppose we can move the `test` directory into `cclib` and then the imports in test files would be `from cclib.test.data testSP` or similar, and would still be local (not...
I'm not aware of anybody working on this -- fell free to pick it up.
> Is anyone working on this? > If not, I just have to implement the methods to calculate the bond lengths, angles, and dihedrals from the data given in an...
> The interface should be via class methods that appear to use 2, 3, and 4 indices, so that we can start with storing things in 2, 3 and 4-index...
Related to #132 through ONIOM, so good to have this in mind when we tackle that issue.
Pushing out of 1.4
I'm not so knowledgeable about NMR to propose something without digging into some details. However, in the case of atomic charges, the population analysis chosen (Mulliken/Lowden/whatever) is more or less...
I think we want to stick to the rule that each atttribute holds a unique quantity. Going back to the `atomcharges` example, it is a dict because the type of...
Pushing back to v1.5.3