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### Comment:
In https://github.com/conda-forge/deepmd-kit-feedstock/pull/78, I am building a program linked with TensorFlow and PyTorch. When using the latest versions of them, i.e. TensorFlow 2.16 a…
njzjz updated
15 hours ago
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### Bug summary
When running DeepMD-kit, an error occurs related to a mismatch in tensor shapes. Specifically, the error message indicates that the shape of the input tensor does not match the expect…
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### Bug summary
Hello,
I'm trying to convert the cp2k output file to DeepMD input format, but I keep getting an error even though I have turned on Forces, Print, Trajectories, and so on.
…
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### Comment:
AmberTools 24 supports QM/MM calculation with the external packages dftbplus, xtb, deepmd-kit. All of them are available on the conda-forge. I am wondering if ambertools on conda-forge c…
njzjz updated
2 months ago
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### Bug summary
When run DPA-2 (dp_tf) train calculation with Deepkit-V3.0.0a0, we always got following WARNINGS:
> [2024-07-05 10:59:59,135] DEEPMD INFO batch 20000: trn: rmse = 9.27e+00, …
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### Summary
no
### DeePMD-kit Version
x
### Backend and its version
x
### Python Version, CUDA Version, GCC Version, LAMMPS Version, etc
_No response_
### Details
I tried to install deepmd-ki…
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While the test seems wrong, it's unclear why this doesn't raise the error to fail the test.
```
2024-06-24T21:21:39.8587714Z source/tests/pt/test_training.py::TestFparam::test_dp_train
2024-06-24…
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### Details
Currently, ABACUS enables molecular dynamics calculations with DeePMD-kit. However, the MPI parallelism does not work, which affects the performance.
The MPI parallelism should be supp…
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Hi,
I have a question about installing ModeCode with deepmd lammps. In the Makefile, we're supposed to assign LAMMPSLIB and LAMMPSDIR, while if I build the deepmd by conda packages, which is to onl…
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Dear developers,
I parsed my AIMD data with cp2kdata 0.6.4. and found that DeePMD-kit is struggle to train a model with low RMSEs with these data.
Previously, I used the built-in dpdata functions…