Paul R. C. Kent
Paul R. C. Kent
I think `find . -name "*.upf" -exec sed -ibak "s/ D 2 /3D 2 /g" {} \;` would be enough if there are not any compatibility issues.
Will merge #103 Tuesday afternoon unless there are comments to hold off.
@bkincaid256 How painful would it be to generate UPF2 format for everything? I am quite tempted to close the PR since changing all the channels by hand will be error...
Interesting. Thanks Cody. Since there is already a recipe for making the UPFs, can we skip ghost testing? Or is the recipe used different enough from Opium that you think...
FYI, the potentials from https://arxiv.org/abs/2505.18100 are now online (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu). Let us know if find any problems.
Hi Ben - Prior to merging this i made a test calculation for bulk Al. The energies are a little bit different, and by just enough to potentially show up...
OK. Please make that list -- we should craft a sentence to put in the news and updates part of the website. e.g. "2024-04-24: Updated all UPF files for the...
This has been waiting a bit too long imo... should we merge or are there concerns outstanding?
Thanks Ben. Let me know about merging or not. Q. Do you have a link to a specification for the PP_ADDINFO section?