Josh Dunn

icon location Centre for Computational Chemistry, School of Chemistry, University of Bristol

Results 7 comments of Josh Dunn

Confusing inputs for the time between steps in the file

> Yeah, this can be a source of confusion, and the change is a good move. Still, I would introduce a new terminology perhaps` time_gap` or similar to prevent confusion...

Confusing inputs for the time between steps in the file

I'm not sure having the same names as another package is advantageous. It only helps a subset of the user base (those familiar with `pymatgen`), and if `pymatgen` changes the...

Confusing inputs for the time between steps in the file

`dt` `frame_step` `frame_time` `frame_time_step` `frame_gap`

Confusing inputs for the time between steps in the file

I agree that this is a good argument. What do MD packages call these things? LAMMPS calls these: `timestep` and `N`. DLPOLY calls them: `timestep` and `timestep interval`. VASP calls...

Improvements to `species`

I have been thinking about this. My thought is that we should consolidate these arguments to `Parser`: [`coords`, `specie_indices`, `drift_indices`, & `masses`] We instead pass two lists of `ParticleGroup` objects,...

add `kinisi.Species` and support multiple charged species in `ConductivityAnalyzer `

I think this is a really nice idea. I think it could be very powerful if `Species` accepted a wider, but limited, range of inputs. Indices will always need to...

add `kinisi.Species` and support multiple charged species in `ConductivityAnalyzer `

> Adding `masses` as 2D array could allow for different ordering of the atom indices inside each molecule. Currently, I think each molecule needs to have the same order, e.g....