feat(relax): output final CIF structure after relaxation - #7452
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mohanchen merged 1 commit intoJun 8, 2026
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Add CIF file output for the final relaxed structure. Fixes deepmodeling#7451
mohanchen
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Jun 8, 2026
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LGTM. I will refactor this part later. |
mohanchen
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Refactor
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Linked Issue
Fix #7451
What's changed?
STRU_FINAL.cif) for the final relaxed structurerelaxandcell-relaxcalculationsUnit Tests
No additional tests required. Using existing
CifParser::writefunction.