deepmodeling/deepmd-kit

Issues

• [BUG] Cannot convert tensor pt model to tf model

  #4411 opened a month ago by ChiahsinChu
  1

• [Feature Request] Use `shared_dict` for linear model

  #4412 opened a month ago by ChiahsinChu
  0

• Update do_message_passing to bool in DeepPotPT.h and DeepSpinPT.h

  #4366 opened a month ago by coderabbitai
  0

• add numb_fparam argument to polar fitting

  #4397 opened a month ago by github-actions
  1

• add numb_fparam argument to property fitting

  #4396 opened a month ago by github-actions
  2

• add numb_fparam argument to dipole fitting

  #4398 opened a month ago by github-actions
  1

• [Feature Request] Support system available lammps

  #4376 opened a month ago by ccoulombe
  5

• The latest released deepmd-kit-v3-rc0 can not work under Finetune mode (based on DPA2_medium_28_10M_beta4.pt)

  #4381 opened a month ago by Jeremy1189
  2

• [BUG] dipole model (pt backend) does not work for systems with different number of atoms

  #4368 opened a month ago by ChiahsinChu
  3

• [BUG] multi-task example does not work

  #4358 opened a month ago by ChiahsinChu
  3

• [Feature Request] DOS Model consistency test between PT and TF backends

  #4379 opened a month ago by anyangml
  3

• ValueError: need at least one array to concatenate

  #4373 opened a month ago by niuniu800
  1

• [Feature Request] Interface/Internal precision design & consistency

  #4265 opened a month ago by iProzd
  1

• Update JAX backend handling for consistency across the codebase

  #4308 opened a month ago by coderabbitai
  0

• [BUG] DP-GEN workflow fails with unrecognized mpirun options when using init-model/restart features

  #4359 opened a month ago by chenggoj
  1

• [BUG] `dp change-bias` will give much large model

  #4348 opened a month ago by QuantumMisaka
  5

• [Feature Request] support `eval_descriptor` usage in PT frozen model

  #4349 opened a month ago by QuantumMisaka
  3

• [BUG] Multitask in pt backend does not work for tensor

  #4334 opened a month ago by ChiahsinChu
  0

• Reduce test matrix

  #4177 opened 3 months ago by njzjz
  1

• Aborted when running ABACUS with dp(from DPA-2 finetune)

  #4317 opened 2 months ago by ieiue
  1

• [BUG] DPA-2 `nsel` and `three_body_sel` cannot be auto; `three_body_sel` is not checked

  #4314 opened 2 months ago by njzjz
  0

• [BUG] DPA-2 model cannot be converted to `.dp` format

  #4295 opened 2 months ago by njzjz
  0

• issue in using dplr with hybrid/scaled pair_style

  #4273 opened 2 months ago by fengwangxmu
  6

• ValueError: Cannot feed value of shape (5,) for Tensor d_sea_t_natoms:0, which has shape (6,)

  #4306 opened 2 months ago by sysu23110
  2

• [BUG] Do not compute `fparam` and `aparam` stat in pytorch backend.

  #4281 opened 2 months ago by Chengqian-Zhang
  0

• Running DeepMD Quick Start Turotial in HPC cluster and JSON file cannot be printed

  #4291 opened 2 months ago by lizhen62017
  1

• 2 dargs.dargs.ArgumentKeyError: [at location `training`] undefined key `batch_size` is not allowed in strict mode.

  #4305 opened 2 months ago by sysu23110
  0

• [Feature Request] Add consistent tests for the ZBL model

  #4279 opened 2 months ago by njzjz
  0

• [BUG] Wrong dptest results except for energy head

  #4249 opened 2 months ago by Chengqian-Zhang
  1

• Not running using mpirun -np $SLURMN_TASKS

  #4215 opened 2 months ago by umang4002
  1

• what should be the convention of variable dtype in deepmd-kit modules.

  #4234 opened 2 months ago by wanghan-iapcm
  0

• Segmentation fault when running lammps with deepmd + kspace + bond/angle information

  #4250 opened 2 months ago by njzjz
  6

• comput the input for vacuum when setting remove_vaccum_contribution

  #4270 opened 2 months ago by github-actions
  1

• [BUG] An error when MC simulation in lammps

  #4207 opened 2 months ago by Zch102xjtumse
  3

• Encounting NotImplementedError when finetuning a Single-Task .pth model

  #4262 opened 2 months ago by njzjz
  1

• How to train hundreds of systems of different convalent moleculars together?

  #4232 opened 2 months ago by zhoufy20
  3

• [Feature Request] Support plugin for loss (in pytorch backend)

  #4189 opened 2 months ago by ChiahsinChu
  0

• [BUG] use_aparam_as_mask does not work for pytorch backend

  #4197 opened 2 months ago by ChiahsinChu
  0

• [BUG] `torch.norm` is deprecated

  #4229 opened 2 months ago by njzjz
  0

• [BUG]An error occurred in the Handson-turorial Model application

  #4210 opened 2 months ago by prwe98
  1

• [BUG] PT: Loss of the last step is not printed in `lcurve.out`

  #4206 opened 2 months ago by njzjz
  0

• GPU memory issue while executing lmp

  #4182 opened 2 months ago by mayankaditya
  6

• [BUG] average training time seems wrong

  #4208 opened 2 months ago by njzjz
  1

• Can the training set only contain the total virial

  #4201 opened 3 months ago by lafutalia
  1

• [BUG] _FP32 model predicts `nan` energy_

  #4203 opened 2 months ago by MoseyQAQ
  2

• [BUG] Linear model for pytorch backend

  #4186 opened 2 months ago by ChiahsinChu
  0

• [BUG] graph-compress.pb raise message_mod.DecodeError('Field number 0 is illegal.')

  #4193 opened 3 months ago by xiaoqi-neu1
  0

• [BUG] TorchScript Conversion Failure in DeepMD-kit: AttributeError during Model Freezing

  #4188 opened 3 months ago by chenggoj
  2

• Compilation error in LAMMPS package USER-DEEPMD

  #4174 opened 3 months ago by luizfcpe
  2

• [Feature Request] Support different backends in downstream workflows

  #4181 opened 3 months ago by njzjz
  0