WIP: Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv #4148
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JaGeo
commented
Jan 14, 2025
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| or ( | ||
| copied_translations_from_ICOHPs[dist_idx][0] | ||
| == translations_by_distance[neigh_idx][0] | ||
| and copied_translations_from_ICOHPs[dist_idx][1] | ||
| == translations_by_distance[neigh_idx][1] | ||
| and copied_translations_from_ICOHPs[dist_idx][2] | ||
| == translations_by_distance[neigh_idx][2] | ||
| ) |
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We could raise a warning if this fall-back option is taken. I think with updating to reading the CONTCAR, most issues should be fixed, however.
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