deepks-kit
deepks-kit copied to clipboard
deepmodeling
Pyscf version doesn't match DeePKS
I want to try to reproduce this example, but after I submitted the execution command I got this error in the err file: TypeError: PenaltyMixin.get_fock() got an unexpected keyword argument ‘fock_last’, I asked the 'doubao' and the answer given is that the current pyscf library version is not compatible with the deepks library version, I also searched a lot of the github library you gave me but didn't find any result, so I would like to ask you what is the version of the pyscf library that the deepks library is adapted to?
Hello. Please refer to this issue for a quick fix. https://github.com/deepmodeling/deepks-kit/issues/81#issuecomment-2466113476
If it doesn't work maybe try pyscf < 2.0. I the mean time I'll try to push a fix. Sorry for the inconvenience!
你好。请参阅此问题以获取快速修复。#81 （评论）
如果它不起作用，请尝试 pyscf < 2.0。与此同时，我将尝试推动修复。很抱歉给您带来不便！
您好！我是在远程服务器通过slurm提交任务的，是linux系统，请问这个例子是必须要在本地服务器上提交吗？
你好。请参阅此问题以获取快速修复。#81 （评论）
如果它不起作用，请尝试 pyscf < 2.0。与此同时，我将尝试推动修复。很抱歉给您带来不便！
您好，请问这个例子是必须要在本地计算机上提交才可以嘛，我用的是xshell提交到远程服务器，然后通过slurm调度任务，但是我也跟你出现了一样的二者不兼容的问题。您跟我说的那条评论里的问题中，我的 pyscf/scf/hf.py 中的 fock = mf.get_fock（h1e， s1e， vhf， dm， cycle， mf_diis， fock_last=fock_last） 中本来就没有 fock_last=fock_last这些字符，但还是跑不通，所以想向您请教，麻烦了
Hi. Please see the new commit in master branch (https://github.com/deepmodeling/deepks-kit/commit/4f133fb60e00bc5e413e80e32214defb7a145415) which should have fixed the problem. You may update your code or cherry pick this commit to your branch. Let me know if there is any problems.
好的，谢谢您的解答，我会再尝试的！
徐文利 @.***
Original: From：Yixiao Chen @.>Date：2025-05-08 01:15:26(中国 (GMT+08:00))To：deepmodeling/deepks-kit @.>Cc：xuwenli-nku @.> , Author @.>Subject：Re: [deepmodeling/deepks-kit] Pyscf version doesn't match DeePKS (Issue #89)y1xiaoc left a comment (deepmodeling/deepks-kit#89) Hi. Please see the new commit in master branch (4f133fb) which should have fixed the problem. You may update your code or cherry pick this commit to your branch. Let me know if there is any problems. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>