mddatasetbuilder does not work properly.

[nnyyxx-bit]

After installing mddatasetbuilder by pip install, however, I get the following error at runtime, how do I fix this.

[njzjz]

Thanks for reporting. The error has been fixed in #184.

[njzjz]

pip install -U mddatasetbuilder

If the gaussianrunner package is also broken,

pip install -U gaussianrunner

[nnyyxx-bit]

Thank you for your reply. I have solved this problem according to your method. But a new problem has arisen, and I did not find 03.data in this path. How should I find it.

[njzjz]

I see that the 02.fp directory is generated, so Gaussian calculation seems to have been performed.

You can check the log files:

1. If these calculations failed to be performed or failed to coverage, check what happened with Gaussian;
2. If the force is not outputted, check if you have force in the keyword;
3. If the input coordinate is not outputted, check if you have Geom=PrintInputOrient in the keyword.

[nnyyxx-bit]

1123875178 ***@***.*** Thank you for your answer, but I found that the reason for my error was the use of "mn15/6-31g**", which was also set according to the DP-GUI recommendation, and instead of "b3lyp/6-31g**", the initial data was successfully generated. In addition, would you like to ask MDDatasetbuilder sampling structure is a single molecule? That's not the structure I sampled. Looking forward to your reply.

…

------------------ 原始邮件 ------------------ 发件人: "tongzhugroup/mddatasetbuilder" ***@***.***>; 发送时间: 2023年9月14日(星期四) 凌晨3:47 ***@***.***>; ***@***.******@***.***>; 主题: Re: [tongzhugroup/mddatasetbuilder] mddatasetbuilder does not work properly. (Discussion #183) I see that the 02.fp directory is generated, so Gaussian calculation seems to have been performed. You can check the log files: If these calculations failed to be performed or failed to coverage, check what happened with Gaussian; If the force is not outputted, check if you have force in the keyword; If the input coordinate is not outputted, check if you have Geom=PrintInputOrient in the keyword. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>

[njzjz]

MDDatasetbuilder generates a cluster where a central atom and the molecules within the cutoff radius of the central atom are included. Please refer to Nature Communications, 11, 5713 (2020) for details.