How can I convert a GAUSSIAN file

[ShaochengShen]

Dear developers，
In the process of using dpdata, I wanted to convert GAUSSIAN files (i.e., .out files) to .RAW files and .npy files, but I could not convert them according to the manual format. I was very confused, so I wanted to ask how to convert them, or whether they can be converted?
The .out file and related commands and error reports are attached below.

[Dopamin2.txt](https://github.com/deepmodeling/dpdata/files/8037818/Dopamin2.txt

[wanghan-iapcm]

Could you please provide a minimal example .out file and the steps you used for conversion? @njzjz should be able to help.

[ShaochengShen]

Thanks for your suggestion!

[njzjz]

1. forces are not printed;
2. input orientation is not printed.

[ShaochengShen]

In the output process, I found that the. out file could not read out the corresponding coordinates, forces and so on. I think this may be the reason for the incompatibility of the file format.Hope you can be more detailed, thanks a lot.

[njzjz]

I don't find forces in the file you provided.

[ShaochengShen]

Maybe there is something wrong with my idea,which needs time to think.Thanks a lot!

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---Original--- From: "Jinzhe ***@***.***> Date: Fri, Feb 11, 2022 02:15 AM To: ***@***.***>; Cc: ***@***.******@***.***>; Subject: Re: [deepmodeling/dpdata] How can I convert a GAUSSIAN file(Discussion #243) I don't find forces in the file you provide. — Reply to this email directly, view it on GitHub, or unsubscribe. Triage notifications on the go with GitHub Mobile for iOS or Android. You are receiving this because you authored the thread.Message ID: ***@***.***>