Closed mpougin closed 1 year ago
Thanks @mpougin.
The CI seems to fail due to name "pi cof" already present: if you see similar cases I add the surname of the first author of the paper to distinguish COFs with the exact same name. A suitable name in this case would be, e.g., PI-COF-Skorjanc
thanks for the heads-up. I corrected the label, sry, I forgot to run the checks locally. Should be fine to merge now
@danieleongari, after DFT-opt I inspected structures that fail convergence/have negative BG. I corrected the errors I spotted. Structures that couldn't be fixed within a reasonable amount of time were discarded