Chi Cheng
Chi Cheng
I maintain a scientific software package (currently closed source) which uses the numba AOT compile in pycc so I guess this deprecation will affect us at some point. I understand...
I've tested the idea out and I think this is an improvement. Here I use the long DLPOLY water trajectory and for the new scheme I use 1/2 trajectory correlated...
Also the documentation for the 1st order velocity is not the same as what is done in the code above. The code and/or documentation needs to be corrected. 
Also the current implementation of angular correlation does not follow what is stated in the documentation. The current implementation and/or code will need to be changed. 
A solution to #296?
Bonding types could be determined with rdkit see #350.
I guess the weight scheme should be like this then  where $a$ is the atom, $i$ is the index of an atom $a$ and $n_i$ is whether the atom...
@conda-forge/help-python-c all test pass. This PR is ready for review.
@conda-forge/help-python-c any ideas when this will be reviewed? Are some issues with the PR?
Are there other jobs with the same issue when a trajectory contains one atom? I'd imagine the static structure factor and dynamic coherent structure factor might also have a similar...