deepmd-kit

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DP Mask Model

3

I implement a DP Mask Model with self-defined `se_a_mask` op and `EnerForcesMaskLoss`. The main contribution comes from two points. 1. Add the argument for `mask_matrix.npy` (shape [num_frames, num_tot_atoms]), used in...

dingye18

[Feature Request] add unit tests

4

**Summary** Add unit tests for the following methods or classes. **Detailed Description** - [ ] deepmd.cluster.slurm.get_resource - [ ] deepmd.cluster.slurm._pad_zeros - [ ] deepmd.cluster.slurm._expand_ids - [ ] deepmd.cluster.slurm._expand_nodelist - [...

njzjz

[Feature Request]_deepmd Pair style incompatible with Dihedral charmm _

1

### Summary The error: `ERROR: Dihedral charmm is incompatible with Pair style (src/MOLECULE/dihedral_charmm.cpp:381)` when trying to run pair style deepmd with a structure that utilizes CHARMM dihedral and angle coefficientes....

ramic-k

add JIT option

1

Here are my results (2080 Super, TF 2.9, CUDA 11.6): (unit: ms/step)   | no JIT | JIT -- | -- | -- water tanh fp32 | 8.45 | 7.78 water...

njzjz

Add Paddle support to Deepmd and Lammps

7

Add PaddleDeepPot and change CMakeLists.txt for Paddle inference lib Improve Paddle custom ops fix for training fix output mapping fix findTF with py and without cpp Update README.md

lidanqing-vv

### Summary We do not have UT covering the command line calculation of the model deviation [make_model_devi](https://github.com/deepmodeling/deepmd-kit/blob/9ccff11d2bcae61b98a5ee7885e6fdf4e9b50027/deepmd/infer/model_devi.py#L155) https://github.com/deepmodeling/deepmd-kit/blob/9ccff11d2bcae61b98a5ee7885e6fdf4e9b50027/deepmd/infer/model_devi.py#L155 We should provide one so the any change would not break the...

wanghan-iapcm

[BUG] compress training cannot restart

3

### Bug summary Compress training cannot use `--restart` or `--init_model`. ### DeePMD-kit Version v2.1.1.dev48+g899d1020.d20220505, i.e. 899d1020 ### TensorFlow Version 2.7.0 ### How did you download the software? Built from source...

njzjz

[Feature Request] 【PaddlePaddle Hackathon 2】108、run paddle+deepmd+lammps/OpenMM training and inference full process

1

### Summary This ISSUE is the task of PaddlePaddle Hackathon, please run paddle+deepmd+lammps training and inference full process. For more information, please refer to the official website [PaddlePaddle Hackathon 2](https://www.paddlepaddle.org.cn/PaddlePaddleHackathon-2022-3)...

TCChenlong

Error When Compiling LAMMPS with USER-DEEPMD package

1

### Bug summary Hi, When I follow all the instructions in the manual to build the c++ interfaces of TF, c++ interfaces of KIT, it goes well. However when I...

swome

Large energy and force Errors when using Atom type embedding (test for deepmd-2.0beta)

2

### >Summary The energy and force Errors for training using Atom type embedding are large. ### >Deepmd-kit version input.json lcurve.out 2.0.0.b0, conda ### >input.json ```json { "model": { "type_map": [...

Manyi-Yang