Paul R. C. Kent
Paul R. C. Kent
Cody: Can we revisit the WIP label of this PR and get it merged? This addition is a great achievement -- several people have been able to successfully use it...
Since people are using this, best to get it in mainline. So I prefer: fix, merge, & then to iterate testing+refactoring+documenting.
Test this please
@camelto2 I think Ye has a point, but I'll leave it up to you whether to name now or in a later PR. Please leave a comment either way. This...
Q1: Have you verified that all the tests pass with this compilation, particularly all the `*mpc*` ones? Q2: Does MPC behave for you in other systems or is it broken...
Thanks for the report. I guess it has always been this way. Should be simple to make independent of atom order or (worst case) abort.
Thanks Mark. Had forgotten our previous encounters here.
| If you did know about the issue with cusp-correction since July 2022... According to the linked issues, the problem was thought to be solved back then.
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.
We could do a search and replace to fix this issue. @jptowns @bkincaid256 Any preferences? I assume QE