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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 …
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I want to discuss the determination of the `log_level` by `argparse`, the code is in the following
https://github.com/deepmodeling/deepmd-kit/blob/18ba5b19d8d2d237e600c6478ba8c8ba59e48d7b/source/trai…
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Can you provide the an example of coord.xyz for ipi example? Such as water model as you used in paper.
Besides, deepmd-kit does not support running on macos, aren't they?
I checked the code on `Mod…
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hello
I compiled the deepmd-kit (using tensorflow-1.5.0 and gnu-4.9.3) and made the lammps module. the serial version of lammps without the deepmd module compiles fine.
however when I tried to com…
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Hi,
I installed deepmd on mac using
`conda install -c conda-forge deepmd-kit`
and I can confirm that it is installed using
```
conda list deepmd
# packages in environment at /Users/Zezhong/…
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I set the typemap in param.json as ["Co","Ni"], and use a dataset of bulk Ni. Then ntypes error happens!
```
Traceback (most recent call last):
File "/nfs-share/home/1800011848/miniconda3/bin/dp"…
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https://github.com/deepmodeling/deepmd-kit/blob/2111ebb82d4401fbfcbff92691c417db4d961f89/source/lmp/pair_nnp.cpp#L44
I think the communicator in this line will not work when lammps is executed with…
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- [x] https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling
- [x] http://www.sklogwiki.org/SklogWiki/index.php/Materials_modelling_and_computer_simulation_codes
- …
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I have sucefully installed dpgen, but I encount this issue when I run my jobs. Ang suggestiosn on it. Thanks!
Traceback (most recent call last):
File "/home1/04587/tfcao/.local/bin/dpgen", line 8,…