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MD & LAMMD and Larege Atomic ModelsMD and Larege Atomic ModelsMachine LearningIssues related to the DeePKSIssues related to the DeePKS
Description
Describe the bug
I tried using the dyneb functionality from the ATST package together with dp, by modifying the INPUT parameters in neb_run.py. It can successfully read the dp model and perform the first NEB step, but it fails to continue the calculation because it cannot find NBANDS due to the log format.
Expected behavior
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To Reproduce
Environment
ABACUS v3.7.4 (Although this version is relatively old, the log of version 3.9.0.14 also does not contain NBANDS.)
DeePMD-kit v2.2.10
Additional Context
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MD & LAMMD and Larege Atomic ModelsMD and Larege Atomic ModelsMachine LearningIssues related to the DeePKSIssues related to the DeePKS