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any c_api for model deviation compute without nlist? #3641

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robinzyb opened this issue Apr 4, 2024 · 1 comment · Fixed by #3647
Closed

any c_api for model deviation compute without nlist? #3641

robinzyb opened this issue Apr 4, 2024 · 1 comment · Fixed by #3647

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@robinzyb
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robinzyb commented Apr 4, 2024

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

void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp,
const int natoms,
const float* coord,
const int* atype,
const float* cell,
const int nghost,
const DP_Nlist* nlist,
const int ago,
double* energy,
float* force,
float* virial,
float* atomic_energy,
float* atomic_virial) {
DP_DeepPotModelDeviComputeNList_variant<float>(
dp, 1, natoms, coord, atype, cell, nghost, nlist, ago, NULL, NULL, energy,
force, virial, atomic_energy, atomic_virial);
}

How do I bypass the Nlist input?

@robinzyb robinzyb changed the title any c_api for model devition compute without nlist? any c_api for model deviation compute without nlist? Apr 4, 2024
@njzjz njzjz added enhancement and removed wontfix labels Apr 4, 2024
@njzjz
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njzjz commented Apr 4, 2024

I remember no one has written it, including the C++ API.

@njzjz njzjz linked a pull request Apr 5, 2024 that will close this issue
github-merge-queue bot pushed a commit that referenced this issue Apr 6, 2024
To solve this issue:
#3641

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: robinzyb <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <[email protected]>
njzjz pushed a commit to njzjz/deepmd-kit that referenced this issue Apr 6, 2024
To solve this issue:
deepmodeling#3641

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: robinzyb <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <[email protected]>
(cherry picked from commit 181b631)
@robinzyb robinzyb closed this as completed Apr 6, 2024
njzjz pushed a commit that referenced this issue Apr 6, 2024
To solve this issue:
#3641

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: robinzyb <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Jinzhe Zeng <[email protected]>
(cherry picked from commit 181b631)
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