Jonathan Vandermause

Results 4 issues of Jonathan Vandermause

In the OTF class, force_only is set to False by default, but the implemented DFT interfaces return forces only. Should make it clear to users that the ASE OTF class...

documentation

We can create a parent class, or perhaps better, just write independent functions that both classes call.

timing, scripts, parallel_tests, and nnp directories can be deleted

#TODO: Add a check in compute_varmap_coefficients that the size of the covariance matrix matches the number of sparse environments

bug