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RagnarB83
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xTB-based QM/MM CP2K jobs
- #519
#519
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RagnarB83
merged 1 commit into
RagnarB83:master
RagnarB83/ash:master
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BenediktHoerfarter:fix/qmmm-cp2k
BenediktHoerfarter/ash:fix/qmmm-cp2k
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Sep 1, 2026
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xTB-based QM/MM CP2K jobs
#519
RagnarB83
merged 1 commit into
RagnarB83:master
RagnarB83/ash:master
from
BenediktHoerfarter:fix/qmmm-cp2k
BenediktHoerfarter/ash:fix/qmmm-cp2k
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Commits
Commits on Sep 1, 2026
Fix: QM/MM coupling option COULOMB for xTB via CP2K
BenediktHoerfarter
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17435f3
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