kinisi
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bjmorgan
A Python package for estimating diffusion properties from molecular dynamics simulations.
Currently, `kinisi` only supports NVT simulations (because in the parser just the first lattice parameters are used). It should be a pretty straightforward fix.
This is particularly important in the `diffusion` module where it is being passed about a lot.
By calculating the mean-squared displacement and variance when the displacements are found instead of storing this data will remove the memory limitation. However, this requires careful thought such that the...
Given that there is a Gaussian assumption throughout, this is possibly a better solution than `uravu`.
`kinisi` uses the same terminology as `pymatgen` to define the time between the steps in an input. That is a `time_step` (the simulation time step for the integrator) and the...
It would be nice if there were an object attribute that had all the information about the papers that the user should cite, that is dynamically generated based on what...
When someone uses the centre of mass computation, we should print a request to reference the COM paper (DOI not yet available).
Have the option of using the analytical intrinsic centre of mass (implemented in geomstats).
This should probably move away from using `uravu` and perhaps have a rational guess for bounds in the parameters to save some headaches.