Austin Zadoks

Support for NC pseudos in UPF format

48

Based on @unkcpz 's PR. To do: - [ ] Non-linear core correction? - [ ] Implement initial guesses - [ ] Charge density from atomic charge density (`PP_RHO`) -...

Abinit ACWF updates

4

- Small tweaks to the input generator so that the fixed smearing type and temperature for the project are respected - New protocols for JTH PAW, PseudoDojo NC v0.4 and...

This **draft** replaces the existing pseudopotential framework in `pseudos` with the packages - `AtomicPotentials.jl` which implements numerical pseudopotentials and the existing analytical `Element` types under a common interface. - `PseudoPotentialIOExperimental.jl`...

GPU-friendly G-vector optimizations and de-duplication of form factor calculation

10

I remember from one of the weekly meetings that the `IdDict`s that are currently used for G-vector optimization in form factor calculations don't play well with GPU calculations. Repeating the...

Now that the new pseudo interface in `PseudoPotentialIO` has mostly stabilized, I tried out integrating it with DFTK by defining wrapper functions that follow the `NormConservingPsp` interface. After fixing a...