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DeePKS Variable component problem

Status: Open.

#92 In deepmodeling/deepks-kit;

· pzh-hnu opened on Aug 13, 2025

The error of bandgap does not decrease as the iteration proceeds

Status: Open.

#91 In deepmodeling/deepks-kit;

· yycx1111 opened on Jun 25, 2025

log.data in 00.scf when doing training with DeePKS-L-develop's code is wrong

Status: Open.

#90 In deepmodeling/deepks-kit;

· yycx1111 opened on May 19, 2025

Pyscf version doesn't match DeePKS

Status: Open.

#89 In deepmodeling/deepks-kit;

· xuwenli-nku opened on Apr 25, 2025

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

Status: Open.

#88 In deepmodeling/deepks-kit;

· yycx1111 opened on Mar 19, 2025

Does deepks support slurm systems for ssh connections?

Status: Open.

#87 In deepmodeling/deepks-kit;

· yycx1111 opened on Jan 16, 2025

Parameters for regulating hybridised generalised functions are not supported in the scf_abacus.yaml file

Status: Open.

#86 In deepmodeling/deepks-kit;

· yycx1111 opened on Jan 6, 2025

Badgap label needs support odd-electron systems

Status: Open.

#84 In deepmodeling/deepks-kit;

· Chentao168 opened on Dec 11, 2024

The function of checking the format of the training dataset needs to be enhanced.

Status: Open.

#83 In deepmodeling/deepks-kit;

· Chentao168 opened on Dec 11, 2024

Refactor and new function suggestions.

Status: Open.

#82 In deepmodeling/deepks-kit;

· ErjieWu opened on Nov 20, 2024

How to install deepks offline？

Status: Open.

#80 In deepmodeling/deepks-kit;

· yycx1111 opened on Oct 21, 2024

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

Status: Open.

#70 In deepmodeling/deepks-kit;

· Shangguanying992 opened on Mar 6, 2024