ExtXYZ support for non-periodic structures - #33
Conversation
|
@claude[agent] Please finish the remaining tasks here, and open a PR to make documentation changes in the NQCDynamics.jl repo only if necessary. |
- Test single and multiple non-periodic frames - Test writing with Structure objects - Test writing with Atoms, R, Cell interface - All tests verify correct InfiniteCell handling Agent-Logs-Url: https://github.com/NQCD/NQCBase.jl/sessions/ff7d4e35-a160-47ad-bf58-e6d4c89e79a1 Co-authored-by: Alexsp32 <39826690+Alexsp32@users.noreply.github.com>
All remaining tasks completed in commit 18b1844: Unit tests added: Comprehensive test coverage for non-periodic structures including single/multiple frames and both Structure and (Atoms, R, Cell) interfaces. All 742 tests pass. Documentation review: NQCBase.jl documentation doesn't need updates - the docstrings already use NQCDynamics.jl documentation: If NQCDynamics.jl has documentation about ExtXYZ I/O, you may want to add a note that non-periodic structures (molecules, clusters) are now supported via |
htsnowden
left a comment
There was a problem hiding this comment.
All looks good to me, though 90% of the line changes I can't even tell whats changed
It’s kind of an oversight we didn’t already include those tbh.