M. Chandler Bennett

pw2qmcpack: wrong orbital norm due to use of QE bandgroups

6

I am running into an issue with pw2qmcpack. I attempted to write orbitals from a hybrid calculation. pw2qmcpack prints: ``` Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth...

Update to UPF 2.0?

2

Given that QE's UPF format is currently at 2.0, while our ccECP UPFs are in version 1.0 format, it might be a good idea to update them. On this front...

When the user presses the browser's back button when viewing an atom's ECP or basis file they are currently taken all the way back to the home screen of the...

Multiple sources in a single recipe

5

I was hoping to upload another S ccECP (a version 2), however, it does not appear that the git repo is set up for this kind of case (?). I...