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any c_api for model deviation compute without nlist? #3641
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robinzyb
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any c_api for model devition compute without nlist?
any c_api for model deviation compute without nlist?
Apr 4, 2024
I remember no one has written it, including the C++ API. |
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To solve this issue: #3641 --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: robinzyb <yzhuang@cseasrv4.epfl.ch> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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To solve this issue: deepmodeling#3641 --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: robinzyb <yzhuang@cseasrv4.epfl.ch> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> (cherry picked from commit 181b631)
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To solve this issue: #3641 --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: robinzyb <yzhuang@cseasrv4.epfl.ch> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> (cherry picked from commit 181b631)
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Summary
nope
DeePMD-kit Version
xxx
TensorFlow Version
xx
Python Version, CUDA Version, GCC Version, LAMMPS Version, etc
No response
Details
I would like to add model devi in cp2k while the nlist is required in
deepmd-kit/source/api_c/src/c_api.cc
Lines 1065 to 1081 in b875ea8
How do I bypass the Nlist input?
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