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Hello,
I have been trying to fine tune my dp model with some active learning iterations. I have a .pb file that was generate from a regular deepmd training (without dpgen). Now, I would want to use…
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DeepMD-kit: branch api
Python: 3.6
TF: 1.8
To reproduce, firstly change the `stop_batch` in `/path/to/deepmd-kit/deepmd-kit/examples/water/train/water_se_a.json` to `1000`, then
```
cd /path/t…
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The cpu or gpu version is installed using the conda :
conda install deepmd-kit=*=*cpu lammps-dp=*=*cpu -c deepmodeling or
conda install deepmd-kit=*=*gpu lammps-dp=*=*gpu -c deepmodeling,
then I …
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I tried the water data in the deepmd-kit' repository example folder, and obtained the frozened model, graph.pb. But when running lammps by "lmp -i in.lammps", the errors occured. The error message was…
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https://github.com/deepmodeling/deepmd-kit/blob/b3b2662e1276409e269df41f5dabef612e308c14/source/op/cuda/CMakeLists.txt#L32
compute_86 is only supported in cudatoolkit >= 11.1
related PRs: #353, …
njzjz updated
3 years ago
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Hi, it is a very nice work. However, I have some questions w.r.t the results on MD17 dataset, which I didn't find in the papers. First, what's the cutoff radius for this dataset? Second, is the benchm…
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**Summary**
On the devel branch, the validation dataset is introduced, correspondingly the input script is changed. An auto conversion from the old input to the new input script is needed, so …
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**Summary**
There is a need to reorganize the location of some styles for consistency and better maintainability.
Especially the USER-MISC package is getting too big and we should consider creatin…
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https://github.com/deepmodeling/deepmd-kit/blob/2111ebb82d4401fbfcbff92691c417db4d961f89/source/lmp/pair_nnp.cpp#L455
If we specify the pair style double times, nnp_inter will be initialized double…
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This feedstock has stagnated relative to the upstream project, which I believe is largely due to how complex tensorflow is to build within conda. We have also failed to really solve the gpu/cuda case …