In the context of being able to work with the NVALCHEMI toolkit and simply to provide some speed improvements (and just more consistent behavior overall), the following refactoring will be needed:
- the
unique_pairs_only flag should apply only to local interactions. The VDW should always be the full and electrostatics should be half (at least for current implementation; need to check on nvalchemi). A small refactor such that the function that handles this takes as input unique_pairs_only, where only the call for local neighbor list would use this.
- When creating the full neighbor list, sort indices in the tensor so that indices are always sequential (for the first index in the interacting pairs tensor).
- modify the space class to return shifts; shifts can be included in the
PairListOutput dataclass as well. Since right now we are mostly dealing with non-periodic systems, this is less urgent but should be done.
In the context of being able to work with the NVALCHEMI toolkit and simply to provide some speed improvements (and just more consistent behavior overall), the following refactoring will be needed:
unique_pairs_onlyflag should apply only to local interactions. The VDW should always be the full and electrostatics should be half (at least for current implementation; need to check on nvalchemi). A small refactor such that the function that handles this takes as input unique_pairs_only, where only the call for local neighbor list would use this.PairListOutputdataclass as well. Since right now we are mostly dealing with non-periodic systems, this is less urgent but should be done.