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The structure is saved as 20 `traj_freq` in 01.model_devi, however, the 02.fp step includes structures in 10 `traj_freq`.
**param.json**:
{ "sys_idx": [1],`"traj_freq": 20`,"_idx": "12",…
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**Describe the bug**
when I use NequIP to training and validation in a Fe-C-H-O dataset (traindata frame number is 12135 while test data frame number is 1000) with `batchsize` for training is 5 and …
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I was following the README instructions for Installating the enviroments, but I encountered an error message when running the code.
```
python simulate.py --config_yml configs/simulate/water.yml --…
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### Bug summary
I have tried for multiple times to download[deepmd-kit-2.2.1-cuda10.2_gpu-Linux-x86_64.sh](https://github.com/deepmodeling/deepmd-kit/releases/download/v2.2.1/deepmd-kit-2.2.1-cuda10.…
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**Summary**
NVIDIA HPC sdk compiler cannot compile fmtlib_format.cpp
**LAMMPS Version and Platform**
LAMMPS Version: https://github.com/lammps/lammps/releases/tag/stable_23Jun2022_update3
Plat…
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### Describe the bug
When trying to add data manually with the from_directory method it throw a Type Error. Same thing happens when trying to add data to Relaxation and Dynamics table.
### To Repro…
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### Describe the bug
I tested the **C interface** of DeePMD-kit recently. However, I found that the `tensorflow_cc` dynamic library must be linked during ABACUS compilation.
Here is the detailed e…
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### Summary
Dear developers,
I am trying to use DeepMD in my personal PC. I already used it on HPC and it works, but if I try to use on my local PC I have the following error when doing: dp train …
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Hi, I want to use Schnetpack to fit a polymer potential, and embed to the lammps then do simulation. So is there any way to export the trained potential/Neural network to use in the LAMMPS, like what …