When calling fill_box, memory usage will grow rapidly with system size. this is related to prior issues e.g., #1107 related to how large compounds/systems are constructed. The main issue appears to be in the loader for xyz files which was not updated in prior PRs that switched to adding lists of compounds, instead of compounds one at a time.
Bug summary
When calling fill_box, memory usage will grow rapidly with system size. this is related to prior issues e.g., #1107 related to how large compounds/systems are constructed. The main issue appears to be in the loader for xyz files which was not updated in prior PRs that switched to adding lists of compounds, instead of compounds one at a time.