v0.9.1
Pre-release
Pre-release
This is checkpoint before updating pair_e3gnn_parallel.cpp
I have fixed bugs for small simulation cell but nswap == 6
This version could gives wrong results in the special case where
- cell is very small but still nswap == 6 (6 communication for each cubic faces).
- There exists a small overlap of cutoffs between process 2 and its PBC replicated cell.
The error is fixed but the version is not thoroughly debugged by others.