deepks-kit

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I want to train a deepks model based on GaN system like single water molecule case and would like to know what are the requirements for the GaN system used...

yycx1111

Loss of Convergence in Iterative Loop (iter.00) Despite Initial Convergence Rates

10

While using DeepKS, I observed an anomaly regarding convergence rates during the initial iteration (iter. init) and subsequent iterative loop (iter.00). During the first iteration (iter. init), the convergence rates...

Shangguanying992

RuntimeError: No system available during deepks model training.

1

While running the deepks model, I encountered the following error during the iteration process: err.iter: #data_train/group.00 no system.raw, infer meta from data #data_train/group.00 reset batch size to 0 #ignore empty...

Shangguanying992

yaml version out of date

1

When using the following package versions: Package Version ------------------ ------------------ bcrypt 4.0.1 certifi 2023.11.17 cffi 1.16.0 charset-normalizer 3.3.2 cryptography 41.0.5 dargs 0.4.3 deepks 0.2.dev79+g7978b39 dpdispatcher 0.6.2 idna 3.4 numpy 1.26.2...

Yi-FanLi

Removing ref-names is now suggested by setuptools-scm, per https://setuptools-scm.readthedocs.io/en/latest/usage/#git-archives, as it may lead to the git archive checksum changing. Generated by the task: https://github.com/njzjz-bot/njzjz-bot/issues/6.

njzjz-bot

Description： The format generated using dpdata is suitable for deepmd but not for deepks training. Question： 1. How to generate the .npy files in the deepks training set？

yycx1111

Calculations in 00.scf do not converge, resulting in failure to continue training. raise RuntimeError("No system is avaliable") RuntimeError: No system is avaliable

8

I am using deepks for multi-label training. In the log.data in the 00.scf for each iter, the computation gradually does not converge, eventually leading to not being able to continue...

yycx1111

Existing tutorials only have tutorials where deepks is running on the local machine. Does deepks support working on remotely connected compute clusters？

yycx1111

Exx_hybrid__alpha is set when generating high-precision data labels in the deepks init step. But it prompts the following in err.iter. "following ars are not in the default list: ['exx_hybrid__alpha']and would...

yycx1111

Currently, the bandgap label only supports even-electron systems; it is necessary to support odd-electron systems as well.

Chentao168